diff --git a/Manuals/FDS_Technical_Reference_Guide/Combustion_Chapter.tex b/Manuals/FDS_Technical_Reference_Guide/Combustion_Chapter.tex index 94a238b737f..a4475a25c7d 100644 --- a/Manuals/FDS_Technical_Reference_Guide/Combustion_Chapter.tex +++ b/Manuals/FDS_Technical_Reference_Guide/Combustion_Chapter.tex @@ -342,16 +342,16 @@ \subsection{Finite-Rate Chemistry (Detailed Chemical Mechanism)} \label{detailed_chemistry_using_mechanism} A chemical mechanism represents different chemical pathways using multiple species and reactions. Typically, these mechanisms are available in Chemkin or Cantera YAML formats. Such a mechanism can be represented as: \begin{equation}\label{eq:chemistry_mechanism} -\sum_{j=1}^{N_{sp}}{\nu}_{ji}^{'} \ X_j \Leftrightarrow \sum_{j=1}^{N_{sp}}{\nu}_{ji}^{''} \ X_j, i=1,2,3,...,N_{reac} +\sum_{j=1}^{N_{\text{s}}}{\nu}_{ji}^{'} \ X_j \Leftrightarrow \sum_{j=1}^{N_{\text{s}}}{\nu}_{ji}^{''} \ X_j, i=1,2,3,...,N_\text{r} \end{equation} -Here, $X_j$ represents the chemical symbol of the $j$th species (i.e. $\mathrm{CH_4, H_2, O_2}$); ${\nu}_{ji}^{'}$ and ${\nu}_{ji}^{''}$ are the stoichiometric coefficients of the $j$th species in the $i$th reaction; ${N_{sp}}$ and ${N_{reac}}$ are the total number of species and total number of reactions, respectively. +Here, $X_j$ represents the chemical symbol of the $j$th species (i.e. $\mathrm{CH_4, H_2, O_2}$); ${\nu}_{ji}^{'}$ and ${\nu}_{ji}^{''}$ are the stoichiometric coefficients of the $j$th species in the $i$th reaction; ${N_{\text{s}}}$ and ${N_\text{r}}$ are the total number of species and total number of reactions, respectively. The rate of change of the molar concentration \si{(kmol/m^3/s)} of each species can be represented using the following system of ordinary differential equations (ODEs): \begin{equation}\label{eq:chemistry_ode_system} -\frac{\d C_k}{\d t} = \dot{\omega_k} = \sum_{i=1}^{N_{reac}} b_{i} \ \nu_{ki} \ r_i +\frac{\d C_k}{\d t} = \dot{\omega_k} = \sum_{i=1}^{N_\text{r}} b_{i} \ \nu_{ki} \ r_i \end{equation} The right-hand side of the above equation represents contributions from each reaction to the $j$th species. Here, $C_k$ is the molar concentration \si {(kmol/m^3)} of the $k$th species; $b_i$ is the reaction rate modification coefficient of the $i$th reaction due to third-body effects and pressure; $\nu_{ki} = {\nu}_{ki}^{''} - {\nu}_{ki}^{'}$; and $r_i$ is the reaction progress rate of the $i$th reaction. \begin{equation}\label{eq:reaction_progress_rate} -r_i = k_{f,i} \prod_{j=1}^{N_{sp}} (C_j)^{{\nu}_{ji}^{'}} - k_{r,i} \prod_{j=1}^{N_{sp}} (C_j)^{{\nu}_{ji}^{''}} +r_i = k_{f,i} \prod_{j=1}^{N_{\text{s}}} (C_j)^{{\nu}_{ji}^{'}} - k_{r,i} \prod_{j=1}^{N_{\text{s}}} (C_j)^{{\nu}_{ji}^{''}} \end{equation} Here, $k_{f,i}$ and $k_{r,i}$ are the forward and reverse reaction rate coefficients, respectively. The $k_{f,i}$ can be calculated using Eq.~(\ref{eq:rate_cons}), and the $k_{r,i}$ can be calculated by obtaining the equilibrium constant, as shown in Eq.~(\ref{eq:equilibrium_const}). @@ -365,7 +365,7 @@ \subsection{Finite-Rate Chemistry (Detailed Chemical Mechanism)} \end{equation} For third-body reactions, presence of (or collission with) a third body (any other molecule) modify the reaction rate. If the third-body efficiency of species $j$ in reaction $i$ (denoted as $\alpha_{ij}$) is provided, then \be -\eta_{\mathrm{tb},i} = \sum_{j=1}^{N_{sp}} \alpha_{ij}C_{j} +\eta_{\mathrm{tb},i} = \sum_{j=1}^{N_{\text{s}}} \alpha_{ij}C_{j} \ee If the third-body efficiency is not provided, the default value of $\alpha_{ij}$ is 1.0. @@ -398,7 +398,7 @@ \subsection{Finite-Rate Chemistry (Detailed Chemical Mechanism)} To solve the reactive system, we assume a constant pressure reactor. For that, the concentration ODEs in the form of Eq.~(\ref{eq:chemistry_ode_system}) need to be solved along with a ODE of temperature given by: \begin{equation}\label{eq:TemperatureDerivative} -\frac{\d T}{\d t} = \dot{T} = -\frac{1}{\rho c_p} \sum_{j=1}^{N_{sp}}h_j W_j \dot{\omega_j} +\frac{\d T}{\d t} = \dot{T} = -\frac{1}{\rho c_p} \sum_{j=1}^{N_{\text{s}}}h_j W_j \dot{\omega_j} \end{equation} Here, $\rho$ is the density $\mathrm{(kg/m^3)}$, $c_p$ is the specific heat of the mixture (J/kg/K), $h_k$ is the absolute enthalpy that includes enthalpy of formation (J/kg), $W_j$ is the molecular weight (kg/kmol) of species $j$, and $\dot{\omega}$ is the species production rate given by Eq.~(\ref{eq:chemistry_ode_system}). To solve the system of ODEs, we first convert the mass fraction of species to molar concentrations using $C_j=Y_j\rho/W_j$. Then, CVODE from Sundials \cite{cvodeDoc:2024} is used to solve the system of ODEs by supplying an analytical Jacobian. The details of analytical Jacobian formulation is provided in the Appendix \ref{chemistry_analytical_jacobian}. diff --git a/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex b/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex index a939acfd128..d946602949c 100644 --- a/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex +++ b/Manuals/FDS_Verification_Guide/FDS_Verification_Guide.tex @@ -3550,10 +3550,17 @@ \subsection{Mixing-Controlled Reactions (\texorpdfstring{\ct{reactionrate\_EDC}} \subsection{Finite Rate Reactions (\texorpdfstring{\ct{reactionrate\_arrhenius}}{reactionrate\_arrhenius})} \label{finite_rate_reactions} \label{reactionrate_arrhenius_equilibrium} +\label{reactionrate_arrhenius_equilibrium_cvode} \label{reactionrate_arrhenius_0order_1step} +\label{reactionrate_arrhenius_0order_1step_cvode} \label{reactionrate_arrhenius_2order_1step} +\label{reactionrate_arrhenius_2order_1step_cvode} \label{reactionrate_arrhenius_1p75order_2step} +\label{reactionrate_arrhenius_1p75order_2step_cvode} \label{reactionrate_arrhenius_1p75order_2stepr} +\label{reactionrate_arrhenius_1p75order_2stepr_cvode} +\label{reactionrate_arrhenius_jones_lindstedt} +\label{reactionrate_arrhenius_jones_lindstedt_cvode} The main difference between Arrhenius rate reactions and the mixing-controlled reactions is that the reaction rate in finite rate reactions is found from local parameters such as species concentration and temperature as well as rate constants. The values of $a_{\alpha}$ in Eq.~(\ref{eq:finite_rate1}) are specific to each reaction and for non-zero values, $\d Y_{\alpha}/ \d t$ becomes a non-linear differential equation. We consider both linear and non-linear cases with one and two-step reaction mechanisms. First we examine two one-step cases; a zero-order and second-order reaction. Equation (\ref{eq:1step_CO}) shows a one-step, zero-order test case of carbon monoxide oxidation: @@ -3573,8 +3580,11 @@ \subsection{Finite Rate Reactions (\texorpdfstring{\ct{reactionrate\_arrhenius}} \end{table} \begin{figure}[h!] \centering +\begin{tabular*}{\textwidth}{lr} \includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_arrhenius_0order_1step} -\caption[Species evolution in a 0-order 1-step finite rate reaction]{Time evolution of species mass fraction for a one-step zero-order Arrhenius finite rate reaction.} +\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_arrhenius_0order_1step_cvode} +\end{tabular*} +\caption[Species evolution in a 0-order 1-step finite rate reaction]{Time evolution of species mass fraction for a one-step zero-order Arrhenius finite rate reaction. The left plot is using RK2-Richardson ODE solver and the right plot is using CVODE ODE solver.} \label{fig:Arrhenius_0Order_1step} \end{figure} The second finite rate test case is a one-step, second-order propane reaction, Eq.~(\ref{eq:1step_propane}). The table below shows the reaction rate input parameters. In this case, $a_{\alpha}=[1,1,0,0]$ for propane, oxygen, carbon monoxide, and water vapor respectively. This makes the reaction second-order as $\mathcal{O}=\sum a_{\alpha}$. Species evolutions for the one-step second-order reaction are shown in Fig.~\ref{fig:Arrhenius_2Order_1step}. @@ -3583,15 +3593,19 @@ \subsection{Finite Rate Reactions (\texorpdfstring{\ct{reactionrate\_arrhenius}} \caption[Arrhenius values for a single step C$_3$H$_8$ reaction]{Arrhenius values for a single step C$_3$H$_8$ reaction; $\alpha$ = [$\mathrm{C_3H_8}$ $\mathrm{O_2}$ $\mathrm{CO_2}$ $\mathrm{H_2O}$].} \label{single_step_c3h8} \begin{tabular}{|l|l|l|l|l|l|l|l|l|} -\hline Reaction & $\nu_{\alpha}$ & E (J/mol) & A (cm$^3$/mole/s) & $a_{\alpha}$ & $n_{\alpha}$ \\ \hline \hline -\ref{eq:1step_propane} & [-1 -5 3 4] & 0 & 4e5 & [1 1 0 0] & [0 0 0 0] \\ \hline +\hline Reaction & $\nu_{\alpha}$ & E (J/mol) & A (cm$^3$/mole/s) & $a_{\alpha}$ & $n_i$ \\ \hline \hline +\ref{eq:1step_propane} & [-1 -5 3 4] & 0 & 4e5 & [1 1 0 0] & 0 \\ \hline \end{tabular} \end{center} \end{table} \begin{figure}[h!] \centering -\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_arrhenius_2order_1step} -\caption[Species evolution in a 2-order 1-step finite rate reaction]{Time evolution of species mass fraction for a one-step second-order Arrhenius finite rate reaction.} +\setlength{\tabcolsep}{-10pt} +\begin{tabular*}{\textwidth}{lr} +\includegraphics[trim={20pt 0pt 20pt 0pt}, clip, height=1.8in]{SCRIPT_FIGURES/reactionrate_arrhenius_2order_1step} +\includegraphics[trim={20pt 0pt 20pt 0pt}, clip, height=1.8in]{SCRIPT_FIGURES/reactionrate_arrhenius_2order_1step_cvode} +\end{tabular*} +\caption[Species evolution in a 2-order 1-step finite rate reaction]{Time evolution of species mass fraction for a one-step second-order Arrhenius finite rate reaction. The left plot is using RK2-Richardson ODE solver and the right plot is using CVODE ODE solver.} \label{fig:Arrhenius_2Order_1step} \end{figure} Multi-step Arrhenius finite rate reactions are also examined. First, we consider a two-step forward propane reaction: @@ -3610,9 +3624,9 @@ \subsection{Finite Rate Reactions (\texorpdfstring{\ct{reactionrate\_arrhenius}} \caption[Arrhenius values for a two-step C$_3$H$_8$ reaction]{Arrhenius values for a two-step C$_3$H$_8$ reaction; $\alpha$ = [$\mathrm{C_3H_8}$ $\mathrm{O_2}$ $\mathrm{CO}$ $\mathrm{H_2O}$ $\mathrm{CO_2}$].} \label{two_step_c3h8} \begin{tabular}{|l|l|l|l|l|l|l|l|l|} -\hline Reaction & $\nu_{\alpha}$ & E (J/mol) & A (cm$^3$/mole/s) & $a_{\alpha}$ & $n_{\alpha}$ \\ \hline \hline -\ref{eq:2step_propane_a} & [-1 -3.5 3 4 0] & 0 & 5e2 & [0.1 1.65 0 0 0] & [0 0 0 0 0] \\ \hline -\ref{eq:2step_propane_b} & [0 -0.5 -1 0 1] & 0 & 8e3 & [0 0.25 1 0.5 0] & [0 0 0 0 0] \\ \hline +\hline Reaction & $\nu_{\alpha}$ & E (J/mol) & A (cm$^3$/mole/s) & $a_{\alpha}$ & $n_i$ \\ \hline \hline +\ref{eq:2step_propane_a} & [-1 -3.5 3 4 0] & 0 & 5e2 & [0.1 1.65 0 0 0] & 0 \\ \hline +\ref{eq:2step_propane_b} & [0 -0.5 -1 0 1] & 0 & 8e3 & [0 0.25 1 0.5 0] & 0 \\ \hline \end{tabular} \end{center} \end{table} @@ -3634,10 +3648,10 @@ \subsection{Finite Rate Reactions (\texorpdfstring{\ct{reactionrate\_arrhenius}} \caption[Arrhenius values for a two-step reversible C$_3$H$_8$ reaction]{Arrhenius values for a two-step reversible C$_3$H$_8$ reaction; $\alpha$ = [$\mathrm{C_3H_8}$ $\mathrm{O_2}$ $\mathrm{CO}$ $\mathrm{H_2O}$ $\mathrm{CO_2}$].} \label{two_step_rev_c3h8} \begin{tabular}{|l|l|l|l|l|l|l|l|l|} -\hline Reaction & $\nu_{\alpha}$ & E (J/mol) & A (cm$^3$/mole/s) & $a_{\alpha}$ & $n_{\alpha}$ \\ \hline \hline -\ref{eq:2step_propane_rev_a} & [-1 -3.5 3 4 0] & 0 & 5e2 & [0.1 1.65 0 0 0] & [0 0 0 0 0] \\ \hline -\ref{eq:2step_propane_rev_b} & [0 -0.5 -1 0 1] & 0 & 8e3 & [0 0.25 1 0.5 0] & [0 0 0 0 0] \\ \hline -\ref{eq:2step_propane_rev_c} & [0 0.5 1 0 -1] & 0 & 4e-4 & [0 0 0 0 0 1] & [0 0 0 0 0] \\ \hline +\hline Reaction & $\nu_{\alpha}$ & E (J/mol) & A (cm$^3$/mole/s) & $a_{\alpha}$ & $n_i$ \\ \hline \hline +\ref{eq:2step_propane_rev_a} & [-1 -3.5 3 4 0] & 0 & 5e2 & [0.1 1.65 0 0 0] & 0 \\ \hline +\ref{eq:2step_propane_rev_b} & [0 -0.5 -1 0 1] & 0 & 8e3 & [0 0.25 1 0.5 0] & 0 \\ \hline +\ref{eq:2step_propane_rev_c} & [0 0.5 1 0 -1] & 0 & 4e-4 & [0 0 0 0 0 1] & 0 \\ \hline \end{tabular} \end{center} \end{table} @@ -3647,15 +3661,23 @@ \subsection{Finite Rate Reactions (\texorpdfstring{\ct{reactionrate\_arrhenius}} \begin{figure}[h!] \centering -\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_arrhenius_1p75order_2step} -\caption[Species evolution in a 1.75-order 2-step finite rate reaction]{Time evolution of species mass fraction for a two-step Arrhenius finite rate propane reactions.} +\setlength{\tabcolsep}{-10pt} +\begin{tabular*}{\textwidth}{lr} +\includegraphics[trim={20pt 0pt 20pt 0pt}, clip, height=1.8in]{SCRIPT_FIGURES/reactionrate_arrhenius_1p75order_2step} +\includegraphics[trim={20pt 0pt 20pt 0pt}, clip, height=1.8in]{SCRIPT_FIGURES/reactionrate_arrhenius_1p75order_2step_cvode} +\end{tabular*} +\caption[Species evolution in a 1.75-order 2-step finite rate reaction]{Time evolution of species mass fraction for a two-step Arrhenius finite rate propane reactions. The left plot is using RK2-Richardson ODE solver and the right plot is using CVODE ODE solver.} \label{fig:Arrhenius_175Order_2step} \end{figure} \begin{figure}[h!] \centering -\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_arrhenius_1p75order_2stepr} -\caption[Species evolution in a 1.75-order 2-step reversible finite rate reaction]{Time evolution of species mass fraction for a two-step reversible Arrhenius finite rate propane reactions.} +\setlength{\tabcolsep}{-10pt} +\begin{tabular*}{\textwidth}{lr} +\includegraphics[height=1.8in]{SCRIPT_FIGURES/reactionrate_arrhenius_1p75order_2stepr} +\includegraphics[height=1.8in]{SCRIPT_FIGURES/reactionrate_arrhenius_1p75order_2stepr_cvode} +\end{tabular*} +\caption[Species evolution in a 1.75-order 2-step reversible finite rate reaction]{Time evolution of species mass fraction for a two-step reversible Arrhenius finite rate propane reactions. The left plot is using RK2-Richardson ODE solver and the right plot is using CVODE ODE solver.} \label{fig:Arrhenius_175Order_2stepR} \end{figure} @@ -3665,32 +3687,92 @@ \subsection{Finite Rate Reactions (\texorpdfstring{\ct{reactionrate\_arrhenius}} \caption[Arrhenius values for a two-step reversible C$_3$H$_8$ reaction]{Arrhenius values for a two-step reversible C$_3$H$_8$ reaction for equilibrium; $\alpha$ = [$\mathrm{C_3H_8}$ $\mathrm{O_2}$ $\mathrm{CO}$ $\mathrm{H_2O}$ $\mathrm{CO_2}$].} \label{two_step_eq_rev_c3h8} \begin{tabular}{|l|l|l|l|l|l|l|l|l|} -\hline Reaction & $\nu_{\alpha}$ & E (J/mol) & A (cm$^3$/mole/s) & $a_{\alpha}$ & $n_{\alpha}$ \\ \hline \hline -\ref{eq:2step_propane_rev_a} & [-1 -3.5 3 4 0] & 125520 & 1.5e12 & [0.1 1.65 0 0 0] & [0 0 0 0 0] \\ \hline -\ref{eq:2step_propane_rev_b} & [0 -0.5 -1 0 1] & 167360 & 3.4e13 & [0 0.25 1 0.5 0] & [0 0 0 0 0] \\ \hline -\ref{eq:2step_propane_rev_c} & [0 0.5 1 0 -1] & 167360 & 8e8 & [0 0 0 0 0 1] & [0 0 0 0 0] \\ \hline +\hline Reaction & $\nu_{\alpha}$ & E (J/mol) & A (cm$^3$/mole/s) & $a_{\alpha}$ & $n_i$ \\ \hline \hline +\ref{eq:2step_propane_rev_a} & [-1 -3.5 3 4 0] & 125520 & 1.5e12 & [0.1 1.65 0 0 0] & 0 \\ \hline +\ref{eq:2step_propane_rev_b} & [0 -0.5 -1 0 1] & 167360 & 3.4e13 & [0 0.25 1 0.5 0] & 0 \\ \hline +\ref{eq:2step_propane_rev_c} & [0 0.5 1 0 -1] & 167360 & 8e8 & [0 0 0 0 0 1] & 0 \\ \hline \end{tabular} \end{center} \end{table} -Equilibrium values were determined using the NASA code Chemical Equilibrium with Applications (CEA)~\cite{Gordon:1994}. A constant volume, constant internal energy equilibrium calculation was performed where the equilibrium values were found by minimizing Helmholtz Energy. The equilibrium species were limited to $\mathrm{C_3H_8}$, $\mathrm{O_2}$, $\mathrm{CO}$, $\mathrm{H_2O}$, and $\mathrm{CO_2}$; the same species tracked in the FDS simulation. The results are shown in Figs.~\ref{fig:Arrhenius_2Order_1stepb} and \ref{fig:Arrhenius_175Order_23stepb}. +Equilibrium values were determined using Cantera \cite{cantera:2023}. A constant volume, constant internal energy equilibrium calculation was performed where the equilibrium values were found by minimizing Helmholtz Energy. The equilibrium species were limited to $\mathrm{C_3H_8}$, $\mathrm{O_2}$, $\mathrm{CO}$, $\mathrm{H_2O}$, and $\mathrm{CO_2}$; the same species tracked in the FDS simulation. The results are shown in Figs.~\ref{fig:Arrhenius_2Order_1stepb} and \ref{fig:Arrhenius_175Order_23stepb}. \begin{figure}[h!] \centering -\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_equilibrium_species} -\caption[Species evolution in an equilibrium case]{Time evolution of species mass fraction for a two-step Arrhenius finite rate reaction compared to equilibrium values.} +\setlength{\tabcolsep}{-10pt} +\begin{tabular*}{\textwidth}{lr} +\includegraphics[trim={20pt 0pt 20pt 0pt}, clip, height=1.8in]{SCRIPT_FIGURES/reactionrate_equilibrium_species} +\includegraphics[trim={20pt 0pt 20pt 0pt}, clip, height=1.8in]{SCRIPT_FIGURES/reactionrate_equilibrium_species_cvode} +\end{tabular*} +\caption[Species evolution in an equilibrium case]{Time evolution of species mass fraction for a two-step Arrhenius finite rate reaction compared to equilibrium values. The left plot is using RK2-Richardson ODE solver and the right plot is using CVODE ODE solver.} \label{fig:Arrhenius_2Order_1stepb} \end{figure} \begin{figure}[ht] \begin{tabular*}{\textwidth}{lr} \includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_equilibrium_temperature} & -\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_equilibrium_pressure} +\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_equilibrium_pressure} \\ +\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_equilibrium_temperature_cvode} & +\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_equilibrium_pressure_cvode} \\ \end{tabular*} -\caption[Temperature and pressure evolution for equilibrium case]{Time evolution of temperature (left) and pressure (right) for two-step Arrhenius finite rate propane reactions compared to equilibrium values.} +\caption[Temperature and pressure evolution for equilibrium case]{Time evolution of temperature (left) and pressure (right) for two-step Arrhenius finite rate propane reactions compared to equilibrium values. The top row is using RK2-Richardson ODE solver and the bottom row is using CVODE ODE solver.} \label{fig:Arrhenius_175Order_23stepb} \end{figure} + +Equlibrium calculation using Jones-Lindstedt mechanism \cite{Jones_Lindstedt:1988} with propane as fuel is also shown here: +\begin{subequations} +\begin{align} +\label{eq:jones_lindstedt_r1} +\mathrm{C_3H_8+1.5 \, O_2} &\rightarrow \mathrm{3 \, CO+4 \, H_2} \\ +\label{eq:jones_lindstedt_r2} +\mathrm{C_3H_8+3 \, H_2O} &\rightarrow \mathrm{3 \, CO+7 \, H_2} \\ +\label{eq:jones_lindstedt_r3} +\mathrm{H_2+0.5 \, O_2} &\Leftrightarrow \mathrm{H_2O} \\ +\label{eq:jones_lindstedt_r4} +\mathrm{CO+ \, H_2O} &\Leftrightarrow \mathrm{CO_2+ \, H_2} +\end{align} +\end{subequations} +with the following reaction input parameters: +\begin{table}[ht] +\begin{center} +\caption[Arrhenius values for Jones-Lindstedt four-step reversible C$_3$H$_8$ reaction]{Arrhenius values for Jones-Lindstedt four-step C$_3$H$_8$ reaction for equilibrium; $\alpha$ = [$\mathrm{C_3H_8}$ $\mathrm{O_2}$ $\mathrm{CO}$ $\mathrm{H_2O}$ $\mathrm{CO_2}$ $\mathrm{H_2}$].} +\label{two_step_eq_rev_c3h8} +\begin{tabular}{|l|l|l|l|l|l|l|l|l|} +\hline Reaction & $\nu_{\alpha}$ & E (J/mol) & A (cm$^3$/mole/s) & $a_{\alpha}$ & $n_i$ \\ \hline \hline +\ref{eq:jones_lindstedt_r1} & [-1 -1.5 3 0 0 4] & 125520 & 0.4e12 & [0.5 1.25 0 0 0 0] & 0 \\ \hline +\ref{eq:jones_lindstedt_r2} & [-1 0 3 -3 0 0 7] & 125520 & 0.3e9 & [1 0 0 1 0 0] & 0 \\ \hline +\ref{eq:jones_lindstedt_r3} & [0 -0.5 0 1 0 -1] & 167360 & 0.85e16 & [0 1.5 0 0 0 0.25] & -1 \\ \hline +\ref{eq:jones_lindstedt_r3} reverse & [0 0.5 0 -1 0 1] & 669440 & 1e8 & [0 0 0 1 0 0] & 0 \\ \hline +\ref{eq:jones_lindstedt_r4} reversible& [0 0 -1 -1 1 1] & 83680 & 0.275e10 & [0 0 1 1 -1 -1] & 0 \\ \hline +\end{tabular} +\end{center} +\end{table} +The original Jones and Lindstedt (1988) paper \cite{Jones_Lindstedt:1988} suggests that Reaction \ref{eq:jones_lindstedt_r3} is reversible with custom reaction orders for $\mathrm{H_2}$ and $\mathrm{O_2}$. However, it does not specify how exactly to calculate the reverse reaction rate. Determining the reverse rate from the equilibrium constant is more complicated when custom orders are involved. Moreover, Cantera does not support reversible reactions with custom orders. Therefore, instead of setting Reaction \ref{eq:jones_lindstedt_r3} as reversible, it is represented by two reactions (forward and rverse). The pre-exponential factor and activation energy for the reverse reaction are chosen arbitrarily. Users who have accurate rate constants for the reverse reaction should update these values accordingly. Reaction \ref{eq:jones_lindstedt_r4} is modeled as reversible reaction with stoichiometric coefficents. A constant volume, constant internal energy equilibrium calculation was performed in Cantera \cite{cantera:2023}. The equilibrium species were limited to $\mathrm{C_3H_8}$, $\mathrm{O_2}$, $\mathrm{CO}$, $\mathrm{H_2O}$, $\mathrm{CO_2}$ and $\mathrm{H_2}$; the same species tracked in the FDS simulation. The results are shown in Figs.~\ref{fig:jones_lindstedt_species} and \ref{fig:jones_lindstedt_PT}. + +\begin{figure}[h!] +\centering +\setlength{\tabcolsep}{-10pt} +\begin{tabular*}{\textwidth}{lr} +\includegraphics[trim={20pt 0pt 20pt 0pt}, clip, height=1.8in]{SCRIPT_FIGURES/reactionrate_jones_lindstedt_species} +\includegraphics[trim={20pt 0pt 20pt 0pt}, clip, height=1.8in]{SCRIPT_FIGURES/reactionrate_jones_lindstedt_species_cvode} +\end{tabular*} +\caption[Species evolution in Jones-Lindstedt case]{Time evolution of species mass fraction for a two-step Arrhenius finite rate reaction compared to equilibrium values. The left plot is using RK2-Richardson ODE solver and the right plot is using CVODE ODE solver.} +\label{fig:jones_lindstedt_species} +\end{figure} + +\begin{figure}[ht] +\begin{tabular*}{\textwidth}{lr} +\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_jones_lindstedt_temperature} & +\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_jones_lindstedt_pressure} \\ +\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_jones_lindstedt_temperature_cvode} & +\includegraphics[height=2.2in]{SCRIPT_FIGURES/reactionrate_jones_lindstedt_pressure_cvode} \\ +\end{tabular*} +\caption[Temperature and pressure evolution for Jones-Lindstedt case]{Time evolution of temperature (left) and pressure (right) for two-step Arrhenius finite rate propane reactions compared to equilibrium values. The top row is using RK2-Richardson ODE solver and the bottom row is using CVODE ODE solver.} +\label{fig:jones_lindstedt_PT} +\end{figure} + + \FloatBarrier \subsection{Fast-Slow Reaction Scheme (\texorpdfstring{\ct{reactionrate\_fast\_slow}}{reactionrate\_fast\_slow})} @@ -5584,7 +5666,7 @@ \subsection{Complex multi-component pyrolysis with oxidative reactions (\texorpd \begin{tabular}{|l|l|l|l|l|l|l|l|} \hline Model & Reaction & A & E & $n_{s}$ & $n_{\rm O_2}$ & $\nu_{\rm char}$ & $\nu_{\rm ash}$\\ - & & \si{(kg/m^3)^{1-n_s}/s} & J/mol & (-) & (-) & kg/kg & kg/kg & + & & \si{(kg/m^3)^{1-n_s}/s} & J/mol & (-) & (-) & kg/kg & kg/kg \\ \hline \hline 1-component & R1 & \num{1e7} & \num{1e5} & 0.5 & 0.0 & 0.31 & - \\ 1-component & R2 & \num{1e13} & \num{1.58e5} & 0.63 & 0.72 & 0.31 & - \\ diff --git a/Source/chem.f90 b/Source/chem.f90 index 3943f09040a..7c42c800dd4 100644 --- a/Source/chem.f90 +++ b/Source/chem.f90 @@ -17,6 +17,7 @@ MODULE CVODE_INTERFACE LOGICAL :: DEBUG=.FALSE. REAL(EB), PARAMETER :: MIN_CHEM_TMP=200._EB +REAL(EB) :: CUR_CFD_TIME PUBLIC CVODE_SERIAL @@ -27,8 +28,8 @@ MODULE CVODE_INTERFACE !> \param TN_C is the current time !> \param SUNVEC_Y is the current array of molar concentrations, temperature and pressure. !> \param SUNVEC_F is the array of derivatives returned -!> \param USER_DATA ?? - +!> \param USER_DATA is the user data array. Not yet used in FDS. +!> \details The right hand side function of the ode d[c]/dt = wdot (=f). Provides the Derivative function to CVODE. INTEGER(C_INT) FUNCTION RHSFN(TN_C, SUNVEC_Y, SUNVEC_F, USER_DATA) & RESULT(IERR) BIND(C,NAME='RHSFN') @@ -65,7 +66,7 @@ END FUNCTION RHSFN -!> \brief Calculate derivative (fvec) for a given cvec(n_tracked_species+2) +!> \brief Calculate derivative (fvec) for a given concentration vector cvec(n_tracked_species+2) !> \param CVEC is the current array of molar concentrations, temperature and pressure. !> \param FVEC is the array of derivatives returned @@ -77,7 +78,7 @@ SUBROUTINE DERIVATIVE(CVEC,FVEC) REAL(EB) :: R_F,MIN_SPEC(N_TRACKED_SPECIES), KG, TMP, RHO, & K_0, K_INF, P_RI, FCENT, B_I, RRTMP, THIRD_BODY_ENHANCEMENT, PR INTEGER :: I,NS, ITMP -REAL(EB) :: ZZ(N_TRACKED_SPECIES), CP, HS_I, DG +REAL(EB) :: ZZ(N_TRACKED_SPECIES), CP, HS_I, DG TYPE(REACTION_TYPE), POINTER :: RN TMP = MAX(CVEC(N_TRACKED_SPECIES+1), MIN_CHEM_TMP) @@ -161,7 +162,7 @@ END SUBROUTINE DERIVATIVE !> \brief Calculate fall-off function !> \param TMP is the current temperature. !> \param P_RI is the reduced pressure -!> \param RN is the reaction +!> \param RNI is the index of reaction REAL(EB) FUNCTION CALCFCENT(TMP, P_RI, RNI) REAL(EB), INTENT(IN) :: TMP, P_RI @@ -194,10 +195,16 @@ END FUNCTION CALCFCENT -!> \the jacobian of the ode right hand side function j = df/dy -!> \param TN_C is the current time +!> \brief The jacobian of the ode right hand side function j = df/dy +!> \param TN_C is the current time provided by CVODE during callback, not the actual CFD time. !> \param SUNVEC_Y is the current array of molar concentrations, temperature and pressure. !> \param SUNVEC_F is the array of derivatives returned +!> \param SUNMAT_J is the Jacobian array returned to CVODE +!> \param USER_DATA is the user data array. Not yet used in FDS. +!> \param TMP1 is not yet used in FDS. +!> \param TMP2 is not yet used in FDS. +!> \param TMP3 is not yet used in FDS. +!> \details The jacobian of the ode right hand side function j = df/dy. Provides the Jacobian function to CVODE. INTEGER(C_INT) FUNCTION JACFN(TN_C, SUNVEC_Y, SUNVEC_F, SUNMAT_J, & USER_DATA, TMP1, TMP2, TMP3) & @@ -255,7 +262,7 @@ INTEGER(C_INT) FUNCTION JACFN(TN_C, SUNVEC_Y, SUNVEC_F, SUNMAT_J, & END FUNCTION JACFN -!> \brief Calculate the jacobian matrix (jmat[n_tracked_species+2, +!> \brief Calculate the analytical jacobian jmat[n_tracked_species+2,n_tracked_species+2] !> \param CVEC is the current array of molar concentrations, temperature and pressure. !> \param FVEC is the array of derivatives passed as input !> \param JMAT is the jacobian matrix returned @@ -352,7 +359,7 @@ SUBROUTINE JACOBIAN(CVEC,FVEC, JMAT) !Contribution of qi DO NS1 = 1, RN%N_SPEC DO NS=1,RN%N_SMIX_FR - DCVEC1 = R_F*RN%NU_NN(RN%NU_INDEX(NS))/CVEC(YP2ZZ(RN%N_S_INDEX(NS1))) + DCVEC1 = R_F*RN%NU_NN(RN%NU_INDEX(NS))*RN%N_S(NS1)/CVEC(YP2ZZ(RN%N_S_INDEX(NS1))) JMAT((YP2ZZ(RN%N_S_INDEX(NS1))),RN%NU_INDEX(NS)) = & JMAT((YP2ZZ(RN%N_S_INDEX(NS1))),RN%NU_INDEX(NS))+ DCVEC1 ENDDO @@ -429,6 +436,7 @@ END SUBROUTINE JACOBIAN !> \brief Print the component of jacobian matrix +!> \param JMAT is the Jacobian matrix. SUBROUTINE PRINT_JMAT(JMAT) REAL(EB), INTENT(IN) :: JMAT(N_TRACKED_SPECIES+2, N_TRACKED_SPECIES+2) INTEGER :: NS, NS2 @@ -477,10 +485,13 @@ END SUBROUTINE PRINT_JMAT !> \brief Calculate DBIDC of reactions !> \param TMP is the current temperature. -!> \param RN is the reaction -!> \param CVEC is the array of concentrations -!> \param PR is the PRESSURE RATIO. -!> \param F is the FALLOFF FUNCTION VALUE. +!> \param RNI is the reaction index. +!> \param K0 is the low pressure rate coeff. +!> \param KINF is the high pressure rate coeff. +!> \param PR is the pressure ratio. +!> \param F is the falloff function value. +!> \param DBIDC is the derivative of modification factor w.r.t concentration (out). +!> \param DBIDT is the derivative of modification factor w.r.t temperature (out). SUBROUTINE CALC_FALLOFF_DBIDC_AND_DBIDT(TMP, RNI, K0, KINF, PR, F, DBIDC, DBIDT) REAL(EB), INTENT(IN) :: TMP, PR, K0, KINF, F @@ -515,6 +526,11 @@ SUBROUTINE CALC_FALLOFF_DBIDC_AND_DBIDT(TMP, RNI, K0, KINF, PR, F, DBIDC, DBIDT) END SUBROUTINE CALC_FALLOFF_DBIDC_AND_DBIDT !> \brief Calculate derivative of TROE function w.r.t concentration +!> \param PR is the pressure ratio. +!> \param F is the falloff function value. +!> \param DPRDC is the derivative of TROE function w.r.t concentration. +!> \param TMP is the current temperature. +!> \param RNI is the reaction index REAL(EB) FUNCTION DDC_TROE(PR, F, DPRDC, TMP, RNI) REAL(EB), INTENT(IN) :: PR, F, DPRDC, TMP INTEGER, INTENT(IN) :: RNI @@ -547,6 +563,11 @@ END FUNCTION DDC_TROE !> \brief Calculate derivative of TROE function w.r.t temperature +!> \param PR is the pressure ratio. +!> \param F is the falloff function value. +!> \param DPRDT is the derivative of TROE function w.r.t temperature. +!> \param TMP is the current temperature. +!> \param RNI is the reaction index REAL(EB) FUNCTION DDTMP_TROE(PR, F, DPRDT, TMP, RNI) REAL(EB), INTENT(IN) :: PR, F, DPRDT, TMP INTEGER, INTENT(IN) :: RNI @@ -586,8 +607,7 @@ END FUNCTION DDTMP_TROE -!> \cvode interface for ODE integrator -!> \Call sundials cvode in serial mode. +!> \brief cvode interface for ODE integrator. Call sundials cvode in serial mode. !> \param ZZ species mass fraction array !> \param TMP_IN is the temperature !> \param PR_IN is the pressure @@ -595,6 +615,7 @@ END FUNCTION DDTMP_TROE !> \param TEND is the end time in seconds !> \param RTOL is the relative error for all the species (REAL_EB) !> \param ATOL is the absolute error tolerance array for the species (REAL_EB) +!> \details This is the interface subroutine to the other modules. SUBROUTINE CVODE_SERIAL(CC,TMP_IN, PR_IN, TCUR,TEND, RTOL, ATOL) USE PHYSICAL_FUNCTIONS, ONLY : MOLAR_CONC_TO_MASS_FRAC, CALC_EQUIV_RATIO @@ -740,12 +761,13 @@ SUBROUTINE CVODE_SERIAL(CC,TMP_IN, PR_IN, TCUR,TEND, RTOL, ATOL) IF (IERR_C .NE. CV_SUCCESS) THEN IF (IERR_C == CV_TOO_MUCH_WORK) THEN - WRITE(LU_ERR,'(A, 3E12.2, A)')" WARN: CVODE took all internal substeps. TSTART, TEND, DT=", TCUR, TEND, (TEND-TCUR), & + WRITE(LU_ERR,'(A, 2E18.8, A)')" WARN: CVODE took all internal substeps. CUR_CFD_TIME, DT=", CUR_CFD_TIME, (TEND-TCUR), & ". If the warning persists, reduce the timestep." ELSE - WRITE(LU_ERR,'(A, I4, A, 3E12.2, A)')" WARN: CVODE didn't finish ODE solution with message code:", IERR_C, & - " and TSTART, TEND, DT=", TCUR, TEND, (TEND-TCUR), ". If the warning persists, reduce the timestep." + WRITE(LU_ERR,'(A, I4, A, 2E18.8, A)')" WARN: CVODE didn't finish ODE solution with message code:", IERR_C, & + " and CUR_CFD_TIME, DT=", CUR_CFD_TIME, (TEND-TCUR), ". If the warning persists, reduce the timestep." ENDIF + IF (DEBUG) THEN CALL MOLAR_CONC_TO_MASS_FRAC(CC(1:N_TRACKED_SPECIES), ZZ(1:N_TRACKED_SPECIES)) CALL CALC_EQUIV_RATIO(ZZ(1:N_TRACKED_SPECIES), EQUIV) @@ -772,7 +794,12 @@ SUBROUTINE CVODE_SERIAL(CC,TMP_IN, PR_IN, TCUR,TEND, RTOL, ATOL) END SUBROUTINE CVODE_SERIAL -!> \brief error handler function, such that CVODE() doesn't output the error directly to stderr. +!> \brief CVODE error handler callback function, such that CVODE() doesn't output the error directly to stderr. +!> \param ERR_CODE The error code send by CVODE +!> \param MOD_NAME The module name where error occured send by CVODE +!> \param FUNC_NAME The functio name where error occured send by CVODE +!> \param MESSAGE The error message +!> \param USER_DATA User data, not used in FDS. SUBROUTINE FDS_CVODE_ERR_HANDLER( ERR_CODE, MOD_NAME, FUNC_NAME, MESSAGE, USER_DATA) & BIND(C,NAME='FDS_CVODE_ERR_HANDLER') INTEGER(C_INT), VALUE :: ERR_CODE @@ -837,6 +864,8 @@ END SUBROUTINE FDS_CVODE_ERR_HANDLER +!> \brief print CVODE statistics from a CVODE memory object. +!> \param CVODE_MEM CVODE memory object. SUBROUTINE CVODESTATS(CVODE_MEM) !======= INCLUSIONS =========== diff --git a/Source/fire.f90 b/Source/fire.f90 index f2b10fe0c15..60fc8b59b06 100644 --- a/Source/fire.f90 +++ b/Source/fire.f90 @@ -8,7 +8,7 @@ MODULE FIRE USE COMP_FUNCTIONS, ONLY: CURRENT_TIME USE SOOT_ROUTINES, ONLY: SOOT_SURFACE_OXIDATION #ifdef WITH_SUNDIALS -USE CVODE_INTERFACE +USE CVODE_INTERFACE, ONLY: CUR_CFD_TIME, CVODE_SERIAL #endif IMPLICIT NONE (TYPE,EXTERNAL) @@ -821,7 +821,6 @@ SUBROUTINE COMBUSTION_MODEL(T,DT,ZZ_GET,Q_OUT,MIX_TIME_OUT,CHI_R_OUT,CHEM_SUBIT_ ! May be used with N_FIXED_CHEMISTRY_SUBSTEPS, but default mode is to use error estimator and variable DT_SUB RICH_EX_LOOP: DO RICH_ITER = 1,RICH_ITER_MAX - DT_SUB = MIN(DT_SUB_NEW,DT-DT_ITER) ! FDS Tech Guide (E.3), (E.4), (E.5) CALL FIRE_RK2(A1,ZZ_MIXED,ZZ_0,ZETA_1,ZETA_0,DT_SUB,1,TMP_IN,RHO_HAT,CELL_MASS,TAU_MIX,& @@ -869,6 +868,9 @@ SUBROUTINE COMBUSTION_MODEL(T,DT,ZZ_GET,Q_OUT,MIX_TIME_OUT,CHI_R_OUT,CHEM_SUBIT_ DO NS =1,N_TRACKED_SPECIES ATOL(NS) = DBLE(SPECIES_MIXTURE(NS)%ODE_ABS_ERROR) ENDDO +#ifdef WITH_SUNDIALS + CUR_CFD_TIME = T ! Set current cfd time in cvode, for logging purpose. +#endif CALL CVODE(ZZ_MIXED,TMP_IN,PRES_IN, T1,T2, GLOBAL_ODE_REL_ERROR, ATOL) Q_REAC_SUB = 0._EB END SELECT INTEGRATOR_SELECT @@ -995,7 +997,7 @@ SUBROUTINE CVODE(ZZ, TMP_IN, PRES_IN, TCUR,TEND, GLOBAL_ODE_REL_ERROR, ATOL) ! Convert to concentration CC = 0._EB DO NS =1,N_TRACKED_SPECIES - CC(NS) = RHO_IN*ZZ(NS)/SPECIES_MIXTURE(NS)%MW ! [RHO]= kg/m3, [MW] = gm/mol = kg/kmol, [CC] = kmol/m3 + CC(NS) = RHO_IN*ZZ(NS)/SPECIES_MIXTURE(NS)%MW ! [RHO]= kg/m3, [MW] = g/mol = kg/kmol, [CC] = kmol/m3 ENDDO WHERE(CC<0._EB) CC=0._EB diff --git a/Source/read.f90 b/Source/read.f90 index d2a5ef330f8..219a8c57a4c 100644 --- a/Source/read.f90 +++ b/Source/read.f90 @@ -4512,7 +4512,7 @@ SUBROUTINE READ_REAC CRITICAL_FLAME_TEMPERATURE,HEAT_OF_COMBUSTION,HOC_COMPLETE,E,C,H,N,O, & N_T,NU(MAX_SPECIES),N_S(MAX_SPECIES),THIRD_EFF(MAX_SPECIES),& FUEL_C_TO_CO_FRACTION,FUEL_H_TO_H2_FRACTION,FUEL_N_TO_HCN_FRACTION,AUTO_IGNITION_TEMPERATURE, A_LOW_PR, & - E_LOW_PR,N_T_LOW_PR, A_TROE, T1_TROE, T2_TROE, T3_TROE, SUMNU + E_LOW_PR,N_T_LOW_PR, A_TROE, T1_TROE, T2_TROE, T3_TROE REAL(EB) :: E_TMP=0._EB,S_TMP=0._EB,ATOM_COUNTS(118),MW_FUEL=0._EB,H_F=0._EB,PR_TMP=0._EB LOGICAL :: L_TMP,CHECK_ATOM_BALANCE,REVERSE,THIRD_BODY TYPE(REACTION_TYPE), POINTER, DIMENSION(:) :: REAC_TEMP @@ -4826,23 +4826,7 @@ SUBROUTINE READ_REAC ALLOCATE(RN%SPEC_ID_NU_READ(RN%N_SMIX)) RN%SPEC_ID_NU_READ = 'null' RN%SPEC_ID_NU_READ(1:RN%N_SMIX)=SPEC_ID_NU(1:RN%N_SMIX) - - SUMNU = 0._EB - DO NS = 1, RN%N_SMIX - IF (NU(NS) .LT. 0._EB) THEN - SUMNU = SUMNU - NU(NS) - ENDIF - ENDDO - - IF (RN%REACTYPE==THREE_BODY_ARRHENIUS_TYPE) THEN - RN%A_SI = RN%A_IN*(1000._EB)**(-SUMNU) ![kmol/m3]^(-sum(nu)). Here 1000 is for conversion from mol/cm3 to kmol/m3 - ELSE - RN%A_SI = RN%A_IN*(1000._EB)**(1-SUMNU) ![kmol/m3]^(1-sum(nu)) - ENDIF - - IF (RN%REACTYPE == FALLOFF_LINDEMANN_TYPE .OR. RN%REACTYPE == FALLOFF_TROE_TYPE) THEN - RN%A_LOW_PR = RN%A_LOW_PR*(1000._EB)**(-SUMNU) - ENDIF + ELSE SIMPLE_IF RN%N_SMIX = 3 RN%N_SPEC_READ = 0 @@ -5254,6 +5238,21 @@ SUBROUTINE PROC_REAC_1 RN%RHO_EXPONENT = RN%RHO_EXPONENT + RN%N_S(NS) ENDDO + IF(.NOT. RN%REVERSE) THEN + IF (RN%REACTYPE==THREE_BODY_ARRHENIUS_TYPE) THEN + RN%A_SI = RN%A_IN*(1000._EB)**(-RN%RHO_EXPONENT) ![kmol/m3]^(-sum(nu)). Here 1000 is for conversion from mol/cm3 to kmol/m3 + ELSE + RN%A_SI = RN%A_IN*(1000._EB)**(1-RN%RHO_EXPONENT) ![kmol/m3]^(1-sum(nu)) + ENDIF + + IF (RN%REACTYPE == FALLOFF_LINDEMANN_TYPE .OR. RN%REACTYPE == FALLOFF_TROE_TYPE) THEN + RN%A_LOW_PR = RN%A_LOW_PR*(1000._EB)**(-RN%RHO_EXPONENT) + ENDIF + ELSE + RN%A_SI = REACTION(RN%REVERSE_INDEX)%A_SI + RN%A_LOW_PR = REACTION(RN%REVERSE_INDEX)%A_LOW_PR + ENDIF + RN%RHO_EXPONENT = RN%RHO_EXPONENT - 1._EB ! subtracting 1 accounts for division by rho in Eq. (5.40) RN%A_PRIME = RN%A_PRIME * 1000._EB*SPECIES_MIXTURE(RN%FUEL_SMIX_INDEX)%MW ! conversion terms in Eq. (5.37) diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Jones_Lindstedt.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Jones_Lindstedt.yaml new file mode 100644 index 00000000000..34185fa581f --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Jones_Lindstedt.yaml @@ -0,0 +1,122 @@ +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: Jones_Lindstedt_propane + type: ideal-gas + thermo: ideal-gas + elements: [H, O, C, N] + species: [C3H8, O2, CO, CO2, H2, H2O, N2] + reactions: all + kinetics: gas + state: + T: 300.0 + P: 101325.0 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +species: +- name: O2 + composition: {O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [-3.42556342e+04, 484.700097, 1.119010961, 4.29388924e-03, -6.83630052e-07, + -2.0233727e-09, 1.039040018e-12, -3391.45487, 18.4969947] + - [-1.037939022e+06, 2344.830282, 1.819732036, 1.267847582e-03, -2.188067988e-07, + 2.053719572e-11, -8.19346705e-16, -1.689010929e+04, 17.38716506] + - [4.9752943e+08, -2.866106874e+05, 66.9035225, -6.16995902e-03, 3.016396027e-07, + -7.4214166e-12, 7.27817577e-17, 2.293554027e+06, -553.062161] + note: Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89] +- name: N2 + composition: {N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [2.210371497e+04, -381.846182, 6.08273836, -8.53091441e-03, 1.384646189e-05, + -9.62579362e-09, 2.519705809e-12, 710.846086, -10.76003744] + - [5.87712406e+05, -2239.249073, 6.06694922, -6.1396855e-04, 1.491806679e-07, + -1.923105485e-11, 1.061954386e-15, 1.283210415e+04, -15.86640027] + - [8.31013916e+08, -6.42073354e+05, 202.0264635, -0.03065092046, 2.486903333e-06, + -9.70595411e-11, 1.437538881e-15, 4.93870704e+06, -1672.09974] + note: Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78] +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [1.489045326e+04, -292.2285939, 5.72452717, -8.17623503e-03, 1.456903469e-05, + -1.087746302e-08, 3.027941827e-12, -1.303131878e+04, -7.85924135] + - [4.61919725e+05, -1944.704863, 5.91671418, -5.66428283e-04, 1.39881454e-07, + -1.787680361e-11, 9.62093557e-16, -2466.261084, -13.87413108] + - [8.86866296e+08, -7.50037784e+05, 249.5474979, -0.039563511, 3.29777208e-06, + -1.318409933e-10, 1.998937948e-15, 5.70142113e+06, -2060.704786] + note: Gurvich,1979 pt1 p25 pt2 p29. [tpis79] +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [4.94365054e+04, -626.411601, 5.30172524, 2.503813816e-03, -2.127308728e-07, + -7.68998878e-10, 2.849677801e-13, -4.52819846e+04, -7.04827944] + - [1.176962419e+05, -1788.791477, 8.29152319, -9.22315678e-05, 4.86367688e-09, + -1.891053312e-12, 6.33003659e-16, -3.90835059e+04, -26.52669281] + - [-1.544423287e+09, 1.016847056e+06, -256.140523, 0.0336940108, -2.181184337e-06, + 6.99142084e-11, -8.8423515e-16, -8.04321451e+06, 2254.177493] + note: Gurvich,1991 pt1 p27 pt2 p24. [g 9/99] +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-2.433144337e+05, 4656.27081, -29.39466091, 0.1188952745, -1.376308269e-04, + 8.81482391e-08, -2.342987994e-11, -3.54033527e+04, 184.1749277] + - [6.42073168e+06, -2.659791134e+04, 45.3435684, -5.02066392e-03, 9.47121694e-07, + -9.57540523e-11, 4.00967288e-15, 1.455582459e+05, -281.8374734] + note: Hf:TRC(10/85) w1350. Chao,1973. [g 2/00] +- name: H2 + composition: {H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [4.07832321e+04, -800.918604, 8.21470201, -0.01269714457, 1.753605076e-05, + -1.20286027e-08, 3.36809349e-12, 2682.484665, -30.43788844] + - [5.60812801e+05, -837.150474, 2.975364532, 1.252249124e-03, -3.74071619e-07, + 5.9366252e-11, -3.6069941e-15, 5339.82441, -2.202774769] + - [4.96688412e+08, -3.147547149e+05, 79.8412188, -8.41478921e-03, 4.75324835e-07, + -1.371873492e-11, 1.605461756e-16, 2.488433516e+06, -669.572811] + note: Ref-Elm. Gurvich,1978 pt1 p103 pt2 p31. [tpis78] +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-3.94796083e+04, 575.573102, 0.931782653, 7.22271286e-03, -7.34255737e-06, + 4.95504349e-09, -1.336933246e-12, -3.30397431e+04, 17.24205775] + - [1.034972096e+06, -2412.698562, 4.64611078, 2.291998307e-03, -6.83683048e-07, + 9.42646893e-11, -4.82238053e-15, -1.384286509e+04, -7.97814851] + note: Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. [g 8/89] + +reactions: +- equation: C3H8 + 1.5 O2 => 3 CO + 4 H2 + rate-constant: {A: 0.4e+12, b: 0, Ea: 30000.0} + orders: {C3H8: 0.5, O2: 1.25} +- equation: C3H8 + 3 H2O => 3 CO + 7 H2 + rate-constant: {A: 0.3e+9, b: 0, Ea: 30000.0} + orders: {C3H8: 1.0, H2O: 1.0} +- equation: H2 + 0.5 O2 => H2O + rate-constant: {A: 0.85E16, b: -1.0, Ea: 40000.0} + orders: {H2: 0.25, O2: 1.5} +- equation: H2O => H2 + 0.5 O2 + rate-constant: {A: 1e+8, b: 0.0, Ea: 160000.0} + orders: {H2O: 1.0} +- equation: CO + H2O <=> CO2 + H2 + rate-constant: {A: 0.275e+10, b: 0, Ea: 20000.0} + + diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Westbrook_Dryer_Propane.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Westbrook_Dryer_Propane.yaml new file mode 100644 index 00000000000..f2d5eaa2ffe --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/Westbrook_Dryer_Propane.yaml @@ -0,0 +1,164 @@ +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: Westbrook_Dryer_2step_propane + type: ideal-gas + thermo: ideal-gas + elements: [H, O, C, N] + species: [C3H8, O2, CO, CO2, H2O, N2] + reactions: all + kinetics: gas + transport: mixture-averaged + state: + T: 300.0 + P: 101325.0 + +species: +- name: O2 + composition: {O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [-3.42556342e+04, 484.700097, 1.119010961, 4.29388924e-03, -6.83630052e-07, + -2.0233727e-09, 1.039040018e-12, -3391.45487, 18.4969947] + - [-1.037939022e+06, 2344.830282, 1.819732036, 1.267847582e-03, -2.188067988e-07, + 2.053719572e-11, -8.19346705e-16, -1.689010929e+04, 17.38716506] + - [4.9752943e+08, -2.866106874e+05, 66.9035225, -6.16995902e-03, 3.016396027e-07, + -7.4214166e-12, 7.27817577e-17, 2.293554027e+06, -553.062161] + note: Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89] + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: N2 + composition: {N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [2.210371497e+04, -381.846182, 6.08273836, -8.53091441e-03, 1.384646189e-05, + -9.62579362e-09, 2.519705809e-12, 710.846086, -10.76003744] + - [5.87712406e+05, -2239.249073, 6.06694922, -6.1396855e-04, 1.491806679e-07, + -1.923105485e-11, 1.061954386e-15, 1.283210415e+04, -15.86640027] + - [8.31013916e+08, -6.42073354e+05, 202.0264635, -0.03065092046, 2.486903333e-06, + -9.70595411e-11, 1.437538881e-15, 4.93870704e+06, -1672.09974] + note: Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78] + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [1.489045326e+04, -292.2285939, 5.72452717, -8.17623503e-03, 1.456903469e-05, + -1.087746302e-08, 3.027941827e-12, -1.303131878e+04, -7.85924135] + - [4.61919725e+05, -1944.704863, 5.91671418, -5.66428283e-04, 1.39881454e-07, + -1.787680361e-11, 9.62093557e-16, -2466.261084, -13.87413108] + - [8.86866296e+08, -7.50037784e+05, 249.5474979, -0.039563511, 3.29777208e-06, + -1.318409933e-10, 1.998937948e-15, 5.70142113e+06, -2060.704786] + note: Gurvich,1979 pt1 p25 pt2 p29. [tpis79] + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [4.94365054e+04, -626.411601, 5.30172524, 2.503813816e-03, -2.127308728e-07, + -7.68998878e-10, 2.849677801e-13, -4.52819846e+04, -7.04827944] + - [1.176962419e+05, -1788.791477, 8.29152319, -9.22315678e-05, 4.86367688e-09, + -1.891053312e-12, 6.33003659e-16, -3.90835059e+04, -26.52669281] + - [-1.544423287e+09, 1.016847056e+06, -256.140523, 0.0336940108, -2.181184337e-06, + 6.99142084e-11, -8.8423515e-16, -8.04321451e+06, 2254.177493] + note: Gurvich,1991 pt1 p27 pt2 p24. [g 9/99] + transport: + model: gas + geometry: linear + well-depth: 244.0 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-2.433144337e+05, 4656.27081, -29.39466091, 0.1188952745, -1.376308269e-04, + 8.81482391e-08, -2.342987994e-11, -3.54033527e+04, 184.1749277] + - [6.42073168e+06, -2.659791134e+04, 45.3435684, -5.02066392e-03, 9.47121694e-07, + -9.57540523e-11, 4.00967288e-15, 1.455582459e+05, -281.8374734] + note: Hf:TRC(10/85) w1350. Chao,1973. [g 2/00] + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: H2 + composition: {H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [4.07832321e+04, -800.918604, 8.21470201, -0.01269714457, 1.753605076e-05, + -1.20286027e-08, 3.36809349e-12, 2682.484665, -30.43788844] + - [5.60812801e+05, -837.150474, 2.975364532, 1.252249124e-03, -3.74071619e-07, + 5.9366252e-11, -3.6069941e-15, 5339.82441, -2.202774769] + - [4.96688412e+08, -3.147547149e+05, 79.8412188, -8.41478921e-03, 4.75324835e-07, + -1.371873492e-11, 1.605461756e-16, 2.488433516e+06, -669.572811] + note: Ref-Elm. Gurvich,1978 pt1 p103 pt2 p31. [tpis78] + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-3.94796083e+04, 575.573102, 0.931782653, 7.22271286e-03, -7.34255737e-06, + 4.95504349e-09, -1.336933246e-12, -3.30397431e+04, 17.24205775] + - [1.034972096e+06, -2412.698562, 4.64611078, 2.291998307e-03, -6.83683048e-07, + 9.42646893e-11, -4.82238053e-15, -1.384286509e+04, -7.97814851] + note: Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. [g 8/89] + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 + +reactions: +- equation: C3H8 + 3.5 O2 => 3 CO + 4 H2O + rate-constant: {A: 1.0e+12, b: 0, Ea: 30000.0} + orders: {C3H8: 0.1, O2: 1.65} +- equation: CO + 0.5 O2 => CO2 + rate-constant: {A: 3.4e+13, b: 0, Ea: 40000.0} + orders: {O2: 0.25, CO: 1.0, H2O: 0.5} + nonreactant-orders: true +- equation: CO2 => CO + 0.5 O2 + rate-constant: {A: 8.1e+8, b: 0, Ea: 40000.0} + orders: {CO2: 1.0} + diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/one_step_CO2_formation.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/one_step_CO2_formation.yaml new file mode 100644 index 00000000000..97bf2f1ff41 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/one_step_CO2_formation.yaml @@ -0,0 +1,103 @@ +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: one_step_CO2_formation + type: ideal-gas + thermo: ideal-gas + elements: [O, C, N] + species: [O2, CO, CO2, N2] + reactions: all + kinetics: gas + transport: mixture-averaged + state: + T: 300.0 + P: 101325.0 + +species: +- name: O2 + composition: {O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [-3.42556342e+04, 484.700097, 1.119010961, 4.29388924e-03, -6.83630052e-07, + -2.0233727e-09, 1.039040018e-12, -3391.45487, 18.4969947] + - [-1.037939022e+06, 2344.830282, 1.819732036, 1.267847582e-03, -2.188067988e-07, + 2.053719572e-11, -8.19346705e-16, -1.689010929e+04, 17.38716506] + - [4.9752943e+08, -2.866106874e+05, 66.9035225, -6.16995902e-03, 3.016396027e-07, + -7.4214166e-12, 7.27817577e-17, 2.293554027e+06, -553.062161] + note: Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89] + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: N2 + composition: {N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [2.210371497e+04, -381.846182, 6.08273836, -8.53091441e-03, 1.384646189e-05, + -9.62579362e-09, 2.519705809e-12, 710.846086, -10.76003744] + - [5.87712406e+05, -2239.249073, 6.06694922, -6.1396855e-04, 1.491806679e-07, + -1.923105485e-11, 1.061954386e-15, 1.283210415e+04, -15.86640027] + - [8.31013916e+08, -6.42073354e+05, 202.0264635, -0.03065092046, 2.486903333e-06, + -9.70595411e-11, 1.437538881e-15, 4.93870704e+06, -1672.09974] + note: Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78] + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [1.489045326e+04, -292.2285939, 5.72452717, -8.17623503e-03, 1.456903469e-05, + -1.087746302e-08, 3.027941827e-12, -1.303131878e+04, -7.85924135] + - [4.61919725e+05, -1944.704863, 5.91671418, -5.66428283e-04, 1.39881454e-07, + -1.787680361e-11, 9.62093557e-16, -2466.261084, -13.87413108] + - [8.86866296e+08, -7.50037784e+05, 249.5474979, -0.039563511, 3.29777208e-06, + -1.318409933e-10, 1.998937948e-15, 5.70142113e+06, -2060.704786] + note: Gurvich,1979 pt1 p25 pt2 p29. [tpis79] + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [4.94365054e+04, -626.411601, 5.30172524, 2.503813816e-03, -2.127308728e-07, + -7.68998878e-10, 2.849677801e-13, -4.52819846e+04, -7.04827944] + - [1.176962419e+05, -1788.791477, 8.29152319, -9.22315678e-05, 4.86367688e-09, + -1.891053312e-12, 6.33003659e-16, -3.90835059e+04, -26.52669281] + - [-1.544423287e+09, 1.016847056e+06, -256.140523, 0.0336940108, -2.181184337e-06, + 6.99142084e-11, -8.8423515e-16, -8.04321451e+06, 2254.177493] + note: Gurvich,1991 pt1 p27 pt2 p24. [g 9/99] + transport: + model: gas + geometry: linear + well-depth: 244.0 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 + +reactions: +- equation: CO + 0.5 O2 => CO2 + rate-constant: {A: 4.244963238e-6, b: 0.0, Ea: 0.0} + orders: {CO: 0.0, O2: 0.0} + + diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/one_step_propane_oxidation.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/one_step_propane_oxidation.yaml new file mode 100644 index 00000000000..3ccaf6b1777 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/one_step_propane_oxidation.yaml @@ -0,0 +1,117 @@ +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: 1step_propane_oxidation + type: ideal-gas + thermo: ideal-gas + elements: [H, O, C, N] + species: [C3H8, O2, CO2, H2O, N2] + reactions: all + kinetics: gas + transport: mixture-averaged + state: + T: 300.0 + P: 101325.0 + +species: +- name: O2 + composition: {O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [-3.42556342e+04, 484.700097, 1.119010961, 4.29388924e-03, -6.83630052e-07, + -2.0233727e-09, 1.039040018e-12, -3391.45487, 18.4969947] + - [-1.037939022e+06, 2344.830282, 1.819732036, 1.267847582e-03, -2.188067988e-07, + 2.053719572e-11, -8.19346705e-16, -1.689010929e+04, 17.38716506] + - [4.9752943e+08, -2.866106874e+05, 66.9035225, -6.16995902e-03, 3.016396027e-07, + -7.4214166e-12, 7.27817577e-17, 2.293554027e+06, -553.062161] + note: Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89] + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: N2 + composition: {N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [2.210371497e+04, -381.846182, 6.08273836, -8.53091441e-03, 1.384646189e-05, + -9.62579362e-09, 2.519705809e-12, 710.846086, -10.76003744] + - [5.87712406e+05, -2239.249073, 6.06694922, -6.1396855e-04, 1.491806679e-07, + -1.923105485e-11, 1.061954386e-15, 1.283210415e+04, -15.86640027] + - [8.31013916e+08, -6.42073354e+05, 202.0264635, -0.03065092046, 2.486903333e-06, + -9.70595411e-11, 1.437538881e-15, 4.93870704e+06, -1672.09974] + note: Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78] + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [4.94365054e+04, -626.411601, 5.30172524, 2.503813816e-03, -2.127308728e-07, + -7.68998878e-10, 2.849677801e-13, -4.52819846e+04, -7.04827944] + - [1.176962419e+05, -1788.791477, 8.29152319, -9.22315678e-05, 4.86367688e-09, + -1.891053312e-12, 6.33003659e-16, -3.90835059e+04, -26.52669281] + - [-1.544423287e+09, 1.016847056e+06, -256.140523, 0.0336940108, -2.181184337e-06, + 6.99142084e-11, -8.8423515e-16, -8.04321451e+06, 2254.177493] + note: Gurvich,1991 pt1 p27 pt2 p24. [g 9/99] + transport: + model: gas + geometry: linear + well-depth: 244.0 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-2.433144337e+05, 4656.27081, -29.39466091, 0.1188952745, -1.376308269e-04, + 8.81482391e-08, -2.342987994e-11, -3.54033527e+04, 184.1749277] + - [6.42073168e+06, -2.659791134e+04, 45.3435684, -5.02066392e-03, 9.47121694e-07, + -9.57540523e-11, 4.00967288e-15, 1.455582459e+05, -281.8374734] + note: Hf:TRC(10/85) w1350. Chao,1973. [g 2/00] + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-3.94796083e+04, 575.573102, 0.931782653, 7.22271286e-03, -7.34255737e-06, + 4.95504349e-09, -1.336933246e-12, -3.30397431e+04, 17.24205775] + - [1.034972096e+06, -2412.698562, 4.64611078, 2.291998307e-03, -6.83683048e-07, + 9.42646893e-11, -4.82238053e-15, -1.384286509e+04, -7.97814851] + note: Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. [g 8/89] + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 + +reactions: +- equation: C3H8 + 5 O2 => 4 H2O + 3 CO2 + rate-constant: {A: 4e+5, b: 0, Ea: 0.0} + orders: {C3H8: 1.0, O2: 1.0} + diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/two_step_propane_oxidation.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/two_step_propane_oxidation.yaml new file mode 100644 index 00000000000..11077e19e90 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/two_step_propane_oxidation.yaml @@ -0,0 +1,141 @@ +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: 2step_propane_oxidation + type: ideal-gas + thermo: ideal-gas + elements: [H, O, C, N] + species: [C3H8, O2, CO, CO2, H2O, N2] + reactions: all + kinetics: gas + transport: mixture-averaged + state: + T: 300.0 + P: 101325.0 + +species: +- name: O2 + composition: {O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [-3.42556342e+04, 484.700097, 1.119010961, 4.29388924e-03, -6.83630052e-07, + -2.0233727e-09, 1.039040018e-12, -3391.45487, 18.4969947] + - [-1.037939022e+06, 2344.830282, 1.819732036, 1.267847582e-03, -2.188067988e-07, + 2.053719572e-11, -8.19346705e-16, -1.689010929e+04, 17.38716506] + - [4.9752943e+08, -2.866106874e+05, 66.9035225, -6.16995902e-03, 3.016396027e-07, + -7.4214166e-12, 7.27817577e-17, 2.293554027e+06, -553.062161] + note: Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89] + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: N2 + composition: {N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [2.210371497e+04, -381.846182, 6.08273836, -8.53091441e-03, 1.384646189e-05, + -9.62579362e-09, 2.519705809e-12, 710.846086, -10.76003744] + - [5.87712406e+05, -2239.249073, 6.06694922, -6.1396855e-04, 1.491806679e-07, + -1.923105485e-11, 1.061954386e-15, 1.283210415e+04, -15.86640027] + - [8.31013916e+08, -6.42073354e+05, 202.0264635, -0.03065092046, 2.486903333e-06, + -9.70595411e-11, 1.437538881e-15, 4.93870704e+06, -1672.09974] + note: Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78] + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [1.489045326e+04, -292.2285939, 5.72452717, -8.17623503e-03, 1.456903469e-05, + -1.087746302e-08, 3.027941827e-12, -1.303131878e+04, -7.85924135] + - [4.61919725e+05, -1944.704863, 5.91671418, -5.66428283e-04, 1.39881454e-07, + -1.787680361e-11, 9.62093557e-16, -2466.261084, -13.87413108] + - [8.86866296e+08, -7.50037784e+05, 249.5474979, -0.039563511, 3.29777208e-06, + -1.318409933e-10, 1.998937948e-15, 5.70142113e+06, -2060.704786] + note: Gurvich,1979 pt1 p25 pt2 p29. [tpis79] + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [4.94365054e+04, -626.411601, 5.30172524, 2.503813816e-03, -2.127308728e-07, + -7.68998878e-10, 2.849677801e-13, -4.52819846e+04, -7.04827944] + - [1.176962419e+05, -1788.791477, 8.29152319, -9.22315678e-05, 4.86367688e-09, + -1.891053312e-12, 6.33003659e-16, -3.90835059e+04, -26.52669281] + - [-1.544423287e+09, 1.016847056e+06, -256.140523, 0.0336940108, -2.181184337e-06, + 6.99142084e-11, -8.8423515e-16, -8.04321451e+06, 2254.177493] + note: Gurvich,1991 pt1 p27 pt2 p24. [g 9/99] + transport: + model: gas + geometry: linear + well-depth: 244.0 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-2.433144337e+05, 4656.27081, -29.39466091, 0.1188952745, -1.376308269e-04, + 8.81482391e-08, -2.342987994e-11, -3.54033527e+04, 184.1749277] + - [6.42073168e+06, -2.659791134e+04, 45.3435684, -5.02066392e-03, 9.47121694e-07, + -9.57540523e-11, 4.00967288e-15, 1.455582459e+05, -281.8374734] + note: Hf:TRC(10/85) w1350. Chao,1973. [g 2/00] + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-3.94796083e+04, 575.573102, 0.931782653, 7.22271286e-03, -7.34255737e-06, + 4.95504349e-09, -1.336933246e-12, -3.30397431e+04, 17.24205775] + - [1.034972096e+06, -2412.698562, 4.64611078, 2.291998307e-03, -6.83683048e-07, + 9.42646893e-11, -4.82238053e-15, -1.384286509e+04, -7.97814851] + note: Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. [g 8/89] + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 + +reactions: +- equation: C3H8 + 3.5 O2 => 3 CO + 4 H2O + rate-constant: {A: 5e+2, b: 0, Ea: 0.0} + orders: {C3H8: 0.1, O2: 1.65} +- equation: CO + 0.5 O2 => CO2 + rate-constant: {A: 8e+3, b: 0, Ea: 0.0} + orders: {O2: 0.25, CO: 1.0, H2O: 0.5} + nonreactant-orders: true + diff --git a/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/two_step_propane_oxidation_reverse.yaml b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/two_step_propane_oxidation_reverse.yaml new file mode 100644 index 00000000000..59a0cc7c314 --- /dev/null +++ b/Utilities/Input_Libraries/Chemical_Mechanisms/Cantera/two_step_propane_oxidation_reverse.yaml @@ -0,0 +1,143 @@ +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: 2step_propane_oxidation_reverse + type: ideal-gas + thermo: ideal-gas + elements: [H, O, C, N] + species: [C3H8, O2, CO, CO2, H2O, N2] + reactions: all + kinetics: gas + transport: mixture-averaged + state: + T: 300.0 + P: 101325.0 + +species: +- name: O2 + composition: {O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [-3.42556342e+04, 484.700097, 1.119010961, 4.29388924e-03, -6.83630052e-07, + -2.0233727e-09, 1.039040018e-12, -3391.45487, 18.4969947] + - [-1.037939022e+06, 2344.830282, 1.819732036, 1.267847582e-03, -2.188067988e-07, + 2.053719572e-11, -8.19346705e-16, -1.689010929e+04, 17.38716506] + - [4.9752943e+08, -2.866106874e+05, 66.9035225, -6.16995902e-03, 3.016396027e-07, + -7.4214166e-12, 7.27817577e-17, 2.293554027e+06, -553.062161] + note: Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89] + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: N2 + composition: {N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [2.210371497e+04, -381.846182, 6.08273836, -8.53091441e-03, 1.384646189e-05, + -9.62579362e-09, 2.519705809e-12, 710.846086, -10.76003744] + - [5.87712406e+05, -2239.249073, 6.06694922, -6.1396855e-04, 1.491806679e-07, + -1.923105485e-11, 1.061954386e-15, 1.283210415e+04, -15.86640027] + - [8.31013916e+08, -6.42073354e+05, 202.0264635, -0.03065092046, 2.486903333e-06, + -9.70595411e-11, 1.437538881e-15, 4.93870704e+06, -1672.09974] + note: Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78] + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [1.489045326e+04, -292.2285939, 5.72452717, -8.17623503e-03, 1.456903469e-05, + -1.087746302e-08, 3.027941827e-12, -1.303131878e+04, -7.85924135] + - [4.61919725e+05, -1944.704863, 5.91671418, -5.66428283e-04, 1.39881454e-07, + -1.787680361e-11, 9.62093557e-16, -2466.261084, -13.87413108] + - [8.86866296e+08, -7.50037784e+05, 249.5474979, -0.039563511, 3.29777208e-06, + -1.318409933e-10, 1.998937948e-15, 5.70142113e+06, -2060.704786] + note: Gurvich,1979 pt1 p25 pt2 p29. [tpis79] + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 2.0e+04] + data: + - [4.94365054e+04, -626.411601, 5.30172524, 2.503813816e-03, -2.127308728e-07, + -7.68998878e-10, 2.849677801e-13, -4.52819846e+04, -7.04827944] + - [1.176962419e+05, -1788.791477, 8.29152319, -9.22315678e-05, 4.86367688e-09, + -1.891053312e-12, 6.33003659e-16, -3.90835059e+04, -26.52669281] + - [-1.544423287e+09, 1.016847056e+06, -256.140523, 0.0336940108, -2.181184337e-06, + 6.99142084e-11, -8.8423515e-16, -8.04321451e+06, 2254.177493] + note: Gurvich,1991 pt1 p27 pt2 p24. [g 9/99] + transport: + model: gas + geometry: linear + well-depth: 244.0 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-2.433144337e+05, 4656.27081, -29.39466091, 0.1188952745, -1.376308269e-04, + 8.81482391e-08, -2.342987994e-11, -3.54033527e+04, 184.1749277] + - [6.42073168e+06, -2.659791134e+04, 45.3435684, -5.02066392e-03, 9.47121694e-07, + -9.57540523e-11, 4.00967288e-15, 1.455582459e+05, -281.8374734] + note: Hf:TRC(10/85) w1350. Chao,1973. [g 2/00] + transport: + model: gas + geometry: nonlinear + well-depth: 266.8 + diameter: 4.982 + rotational-relaxation: 1.0 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-3.94796083e+04, 575.573102, 0.931782653, 7.22271286e-03, -7.34255737e-06, + 4.95504349e-09, -1.336933246e-12, -3.30397431e+04, 17.24205775] + - [1.034972096e+06, -2412.698562, 4.64611078, 2.291998307e-03, -6.83683048e-07, + 9.42646893e-11, -4.82238053e-15, -1.384286509e+04, -7.97814851] + note: Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. [g 8/89] + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 + +reactions: +- equation: C3H8 + 3.5 O2 => 3 CO + 4 H2O + rate-constant: {A: 5e+2, b: 0, Ea: 0.0} + orders: {C3H8: 0.1, O2: 1.65} +- equation: CO + 0.5 O2 => CO2 + rate-constant: {A: 4e+3, b: 0, Ea: 0.0} + orders: {O2: 0.25, CO: 1.0, H2O: 0.5} + nonreactant-orders: true +- equation: CO2 => CO + 0.5 O2 + rate-constant: {A: 4e-4, b: 0, Ea: 0.0} + orders: {CO2: 1.0} diff --git a/Utilities/Matlab/FDS_verification_dataplot_inputs.csv b/Utilities/Matlab/FDS_verification_dataplot_inputs.csv index 10d52a5df6e..20f57ea0f42 100644 --- a/Utilities/Matlab/FDS_verification_dataplot_inputs.csv +++ b/Utilities/Matlab/FDS_verification_dataplot_inputs.csv @@ -85,14 +85,14 @@ d,comb_load_bal,Chemistry/load_bal_methane_smooke_serial_cat_git.txt,Chemistry/l 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0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_0p6_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time4,OH4,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_0p6_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time5,TMP5,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time5,OH5,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time6,TMP6,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time6,OH6,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time7,TMP7,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time7,OH7,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time8,TMP8,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time8,OH8,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time9,TMP9,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T900K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time9,OH9,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time10,TMP10,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1000K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time10,OH10,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time11,TMP11,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1100K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time11,OH11,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time12,TMP12,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time12,OH12,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time13,TMP13,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_TianfengLu_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time13,OH13,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_TianfengLu_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time14,TMP14,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_Smooke_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_Smooke_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time14,OH14,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_Smooke_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_Smooke_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time15,TMP15,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Ethylene_TianfengLu_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Ethylene_TianfengLu_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time15,OH15,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Ethylene_TianfengLu_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Ethylene_TianfengLu_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time16,TMP16,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Propane_USC_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Propane_USC_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time16,OH16,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Propane_USC_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Propane_USC_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time17,TMP17,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Propane_Z66_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3500,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Propane_Z66_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time17,OH17,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Propane_Z66_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Propane_Z66_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time18,TMP18,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_nHeptane_Chalmers_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_nHeptane_Chalmers_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX -d,ignition_delay,Chemistry/ignition_delay_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time18,OH18,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_nHeptane_Chalmers_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_nHeptane_Chalmers_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T900K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time1,TMP1,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_0p6_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T900K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time1,OH1,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_0p6_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time2,TMP2,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_0p6_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time2,OH2,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_0p6_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time3,TMP3,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_0p6_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time3,OH3,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_0p6_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time4,TMP4,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_0p6_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time4,OH4,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_0p6_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time5,TMP5,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time5,OH5,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time6,TMP6,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time6,OH6,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time7,TMP7,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time7,OH7,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time8,TMP8,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time8,OH8,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time9,TMP9,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),Temperature (°C),0,10,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time9,OH9,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T900K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=626.85 °C,Time (s),OH Mass Fraction,0,10,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_900_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time10,TMP10,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),Temperature (°C),0,2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time10,OH10,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1000K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=726.85 °C,Time (s),OH Mass Fraction,0,2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1000_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time11,TMP11,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time11,OH11,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1100K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1100_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time12,TMP12,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p4_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time12,OH12,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_grimech30_T1200K_Phi1p4_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=926.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_grimech30_1200_1p4_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time13,TMP13,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_TianfengLu_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time13,OH13,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_TianfengLu_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_TianfengLu_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_Smooke_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time14,TMP14,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_Smooke_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_Smooke_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Methane_Smooke_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time14,OH14,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Methane_Smooke_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Methane_Smooke_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX 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0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Ethylene_TianfengLu_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Propane_USC_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time16,TMP16,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Propane_USC_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.2,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Propane_USC_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Propane_USC_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time16,OH16,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Propane_USC_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.2,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Propane_USC_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Propane_Z66_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time17,TMP17,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Propane_Z66_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.4,1,550,3500,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Propane_Z66_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_Propane_Z66_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time17,OH17,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_Propane_Z66_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.4,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_Propane_Z66_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_nHeptane_Chalmers_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time18,TMP18,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_nHeptane_Chalmers_T1100K_Phi1p0_cat_devc.csv,2,3,Time,TMP,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),Temperature (°C),0,0.1,1,550,3000,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_nHeptane_Chalmers_1100_1p0_TMP,Relative Error,area,0.02,Chemistry,b*,b,TeX +d,ignition_delay,Chemistry/ign_delay_nHeptane_Chalmers_T1100K_Phi1p0_cat_git.txt,Chemistry/cantera_ignition_delay.csv,1,2,Time18,OH18,Cantera,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Chemistry/ign_delay_nHeptane_Chalmers_T1100K_Phi1p0_cat_devc.csv,2,3,Time,OH,FDS,b-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,ignition\_delay; T=826.85 °C,Time (s),OH Mass Fraction,0,0.1,1,0,0.02,1,no,0.05 0.90,NorthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/ign_delay_nHeptane_Chalmers_1100_1p0_OH,Relative Error,area,0.02,Chemistry,b*,b,TeX g,init_overlap,Miscellaneous/init_overlap_git.txt,Miscellaneous/init_overlap.csv,1,2,Time,T20,Expected,ko,0,100000,,0,0.05,-1.00E+09,1.00E+09,0,Miscellaneous/init_overlap_devc.csv,2,3,Time,T20,FDS (T20),k-,0,100000,,0,0.05,-1.00E+09,1.00E+09,0,TMPA (init\_overlap),Time (sec),Temperature (°C),0,0.1,1,0,40,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/init_overlap_T020C,Relative Error,start,0.02,Miscellaneous,kd,k,TeX g,init_overlap,Miscellaneous/init_overlap_git.txt,Miscellaneous/init_overlap.csv,1,2,Time,T200,Expected,ko,0,100000,,0,0.05,-1.00E+09,1.00E+09,0,Miscellaneous/init_overlap_devc.csv,2,3,Time,T200,FDS (T200),k-,0,100000,,0,0.05,-1.00E+09,1.00E+09,0,T=200C (init\_overlap),Time (sec),Temperature (°C),0,0.1,1,0,400,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/init_overlap_T200C,Relative Error,start,0.02,Miscellaneous,kd,k,TeX g,init_overlap,Miscellaneous/init_overlap_git.txt,Miscellaneous/init_overlap.csv,1,2,Time,T427,Expected,ko,0,100000,,0,0.05,-1.00E+09,1.00E+09,0,Miscellaneous/init_overlap_devc.csv,2,3,Time,T427,FDS (T427),k-,0,100000,,0,0.05,-1.00E+09,1.00E+09,0,T=427C (init\_overlap),Time (sec),Temperature (°C),0,0.1,1,0,600,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/init_overlap_T427C,Relative Error,start,0.02,Miscellaneous,kd,k,TeX @@ -534,13 +534,26 @@ d,random_obstructions_fft,Pressure_Solver/random_obstructions_fft_git.txt,Pressu d,random_obstructions_fft,Pressure_Solver/random_obstructions_fft_git.txt,Pressure_Solver/random_obstructions_fft.csv,1,2,Time,Iterations,Max Iterations,k--,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Pressure_Solver/random_obstructions_fft_devc.csv,2,3,Time,iterations,FDS (iterations),k-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Pressure Solver Error (random\_obstructions\_fft),Time (s),Pressure Iterations,0,2,1,0,120,1,no,0.05 0.90,West,,1,linear,FDS_User_Guide/SCRIPT_FIGURES/random_obstructions_fft_iterations,Absolute Error,tolerance,100,Pressure Effects,kd,k,TeX d,random_walk,WUI/random_walk_1_git.txt,WUI/random_walk.csv,1,2,z,f_1,Expected,ko,0,100000,,0,100000,-1.00E+09,1.00E+09,0,WUI/random_walk_1.csv,2,3,npv-z,npv,FDS,k-,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Turbulent Dispersion (random\_walk\_1),Position (m),Normalized Number 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H2O,bo|ko|ro|go|mo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_1p75order_2step_devc.csv,2,3,Time,O2|C3H8|CO|CO2|H2O,FDS RK O2|FDS RK C3H8|FDS RK CO|FDS RK CO2|FDS RK H2O,b|k|r|g|m,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (Arrhenius 1.75 Order),Time (s),Mass Fraction,0,10,1,0,0.3,1,no,0.02 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_arrhenius_1p75order_2step,Absolute Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_1p75order_2stepr,Species/reactionrate_arrhenius_1p75order_2stepr_git.txt,Species/reactionrate_arrhenius_1p75order_2stepr_soln.csv,1,2,Time,O2|C3H8|CO|CO2|H2O,Cantera O2|Cantera C3H8|Cantera CO|Cantera CO2|Cantera H2O,bo|ko|ro|go|mo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_1p75order_2stepr_devc.csv,2,3,Time,O2|C3H8|CO|CO2|H2O,FDS RK O2|FDS RK C3H8|FDS RK CO|FDS RK CO2|FDS RK H2O,b|k|r|g|m,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (Arrhenius 1.75 Order),Time (s),Mass Fraction,0,10,1,0,0.3,1,no,0.02 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_arrhenius_1p75order_2stepr,Absolute Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_equilibrium,Species/reactionrate_arrhenius_equilibrium_git.txt,Species/reactionrate_arrhenius_equilibrium_soln.csv,1,2,Time,O2|C3H8|CO|CO2|H2O,Cantera O2|Cantera C3H8|Cantera CO|Cantera CO2|Cantera H2O,bo|ko|ro|go|mo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_equilibrium_devc.csv,2,3,Time,O2|C3H8|CO|CO2|H2O,FDS RK O2|FDS RK C3H8|FDS RK CO|FDS RK CO2|FDS RK H2O,b|k|r|g|m,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (Equilibrium),Time (s),Mass Fraction,0,4,1,0,0.25,1,no,0.05 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_equilibrium_species,Absolute Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_equilibrium,Species/reactionrate_arrhenius_equilibrium_git.txt,Species/reactionrate_arrhenius_equilibrium_soln.csv,1,2,Time,Temperature,Cantera Temperature,bo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_equilibrium_devc.csv,2,3,Time,TEMP,FDS RK Temperature,b,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Temperature (Equilibrium),Time (s),Temperature (°C),0,4,1,0,3500,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_equilibrium_temperature,Relative Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_equilibrium,Species/reactionrate_arrhenius_equilibrium_git.txt,Species/reactionrate_arrhenius_equilibrium_soln.csv,1,2,Time,Pressure,Cantera Pressure,bo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_equilibrium_devc.csv,2,3,Time,PRES,FDS RK Pressure,b,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Pressure (Equilibrium),Time (s),Pressure (Pa),0,4,1,0,500000,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_equilibrium_pressure,Relative Error,end,2.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_jones_lindstedt,Species/reactionrate_arrhenius_jones_lindstedt_git.txt,Species/reactionrate_arrhenius_jones_lindstedt_soln.csv,1,2,Time,O2|C3H8|CO|CO2|H2O,Cantera O2|Cantera C3H8|Cantera CO|Cantera CO2|Cantera H2O,bo|ko|ro|go|mo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_jones_lindstedt_devc.csv,2,3,Time,O2|C3H8|CO|CO2|H2O,FDS RK O2|FDS RK C3H8|FDS RK CO|FDS RK CO2|FDS RK H2O,b|k|r|g|m,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (Jones-Lindstedt),Time (s),Mass Fraction,0,4,1,0,0.25,1,no,0.05 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_jones_lindstedt_species,Absolute Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_jones_lindstedt,Species/reactionrate_arrhenius_jones_lindstedt_git.txt,Species/reactionrate_arrhenius_jones_lindstedt_soln.csv,1,2,Time,Temperature,Cantera Temperature,bo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_jones_lindstedt_devc.csv,2,3,Time,TEMP,FDS RK Temperature,b,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Temperature (Jones-Lindstedt),Time (s),Temperature (°C),0,4,1,0,3500,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_jones_lindstedt_temperature,Relative Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_jones_lindstedt,Species/reactionrate_arrhenius_jones_lindstedt_git.txt,Species/reactionrate_arrhenius_jones_lindstedt_soln.csv,1,2,Time,Pressure,Cantera Pressure,bo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_jones_lindstedt_devc.csv,2,3,Time,PRES,FDS RK Pressure,b,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Pressure (Jones-Lindstedt),Time (s),Pressure (Pa),0,4,1,0,500000,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_jones_lindstedt_pressure,Relative Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_0order_1step_cvode,Species/reactionrate_arrhenius_0order_1step_cvode_git.txt,Species/reactionrate_arrhenius_0order_1step_soln.csv,1,2,Time,O2|CO|CO2,Cantera O2|Cantera CO|Cantera CO2,bo|ko|ro,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_0order_1step_cvode_devc.csv,2,3,Time,O2|CO|CO2,FDS CVODE O2|FDS CVODE CO|FDS CVODE CO2,b|k|r,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (Arrhenius 0 Order),Time (s),Mass Fraction,0,10,1,0,0.6,1,no,0.02 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_arrhenius_0order_1step_cvode,Absolute Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_2order_1step_cvode,Species/reactionrate_arrhenius_2order_1step_cvode_git.txt,Species/reactionrate_arrhenius_2order_1step_soln.csv,1,2,Time,O2|C3H8|CO2|H2O,Cantera O2|Cantera C3H8|Cantera CO2|Cantera H2O,bo|ko|ro|go,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_2order_1step_cvode_devc.csv,2,3,Time,O2|C3H8|CO2|H2O,FDS CVODE O2|FDS CVODE C3H8|FDS CVODE CO2|FDS CVODE H2O,b|k|r|g,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (Arrhenius 2 Order),Time (s),Mass Fraction,0,5,1,0,0.3,1,no,0.02 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_arrhenius_2order_1step_cvode,Absolute Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_1p75order_2step_cvode,Species/reactionrate_arrhenius_1p75order_2step_cvode_git.txt,Species/reactionrate_arrhenius_1p75order_2step_soln.csv,1,2,Time,O2|C3H8|CO|CO2|H2O,Cantera O2|Cantera C3H8|Cantera CO|Cantera CO2|Cantera H2O,bo|ko|ro|go|mo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_1p75order_2step_cvode_devc.csv,2,3,Time,O2|C3H8|CO|CO2|H2O,FDS CVODE O2|FDS CVODE C3H8|FDS CVODE CO|FDS CVODE CO2|FDS CVODE H2O,b|k|r|g|m,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (Arrhenius 1.75 Order),Time (s),Mass Fraction,0,10,1,0,0.3,1,no,0.02 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_arrhenius_1p75order_2step_cvode,Absolute Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_1p75order_2stepr_cvode,Species/reactionrate_arrhenius_1p75order_2stepr_cvode_git.txt,Species/reactionrate_arrhenius_1p75order_2stepr_soln.csv,1,2,Time,O2|C3H8|CO|CO2|H2O,Cantera O2|Cantera C3H8|Cantera CO|Cantera CO2|Cantera H2O,bo|ko|ro|go|mo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_1p75order_2stepr_cvode_devc.csv,2,3,Time,O2|C3H8|CO|CO2|H2O,FDS CVODE O2|FDS CVODE C3H8|FDS CVODE CO|FDS CVODE CO2|FDS CVODE H2O,b|k|r|g|m,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (Arrhenius 1.75 Order),Time (s),Mass Fraction,0,10,1,0,0.3,1,no,0.02 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_arrhenius_1p75order_2stepr_cvode,Absolute Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_equilibrium_cvode,Species/reactionrate_arrhenius_equilibrium_cvode_git.txt,Species/reactionrate_arrhenius_equilibrium_soln.csv,1,2,Time,O2|C3H8|CO|CO2|H2O,Cantera O2|Cantera C3H8|Cantera CO|Cantera CO2|Cantera H2O,bo|ko|ro|go|mo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_equilibrium_cvode_devc.csv,2,3,Time,O2|C3H8|CO|CO2|H2O,FDS CVODE O2|FDS CVODE C3H8|FDS CVODE CO|FDS CVODE CO2|FDS CVODE H2O,b|k|r|g|m,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (Equilibrium),Time (s),Mass Fraction,0,4,1,0,0.25,1,no,0.05 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_equilibrium_species_cvode,Absolute Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_equilibrium_cvode,Species/reactionrate_arrhenius_equilibrium_cvode_git.txt,Species/reactionrate_arrhenius_equilibrium_soln.csv,1,2,Time,Temperature,Cantera Temperature,bo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_equilibrium_cvode_devc.csv,2,3,Time,TEMP,FDS CVODE Temperature,b,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Temperature (Equilibrium),Time (s),Temperature (°C),0,4,1,0,3500,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_equilibrium_temperature_cvode,Relative Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_equilibrium_cvode,Species/reactionrate_arrhenius_equilibrium_cvode_git.txt,Species/reactionrate_arrhenius_equilibrium_soln.csv,1,2,Time,Pressure,Cantera Pressure,bo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_equilibrium_cvode_devc.csv,2,3,Time,PRES,FDS CVODE Pressure,b,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Pressure (Equilibrium),Time (s),Pressure (Pa),0,4,1,0,500000,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_equilibrium_pressure_cvode,Relative Error,end,2.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_jones_lindstedt_cvode,Species/reactionrate_arrhenius_jones_lindstedt_cvode_git.txt,Species/reactionrate_arrhenius_jones_lindstedt_soln.csv,1,2,Time,O2|C3H8|CO|CO2|H2O,Cantera O2|Cantera C3H8|Cantera CO|Cantera CO2|Cantera H2O,bo|ko|ro|go|mo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_jones_lindstedt_cvode_devc.csv,2,3,Time,O2|C3H8|CO|CO2|H2O,FDS CVODE O2|FDS CVODE C3H8|FDS CVODE CO|FDS CVODE CO2|FDS CVODE H2O,b|k|r|g|m,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (Jones-Lindstedt),Time (s),Mass Fraction,0,4,1,0,0.25,1,no,0.05 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_jones_lindstedt_species_cvode,Absolute Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_jones_lindstedt_cvode,Species/reactionrate_arrhenius_jones_lindstedt_cvode_git.txt,Species/reactionrate_arrhenius_jones_lindstedt_soln.csv,1,2,Time,Temperature,Cantera Temperature,bo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_jones_lindstedt_cvode_devc.csv,2,3,Time,TEMP,FDS CVODE Temperature,b,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Temperature (Jones-Lindstedt),Time (s),Temperature (°C),0,4,1,0,3500,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_jones_lindstedt_temperature_cvode,Relative Error,end,1.00E-02,Species,mx,m,TeX +d,reactionrate_arrhenius_jones_lindstedt_cvode,Species/reactionrate_arrhenius_jones_lindstedt_cvode_git.txt,Species/reactionrate_arrhenius_jones_lindstedt_soln.csv,1,2,Time,Pressure,Cantera Pressure,bo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_arrhenius_jones_lindstedt_cvode_devc.csv,2,3,Time,PRES,FDS CVODE Pressure,b,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Pressure (Jones-Lindstedt),Time (s),Pressure (Pa),0,4,1,0,500000,1,no,0.05 0.90,SouthEast,,1,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_jones_lindstedt_pressure_cvode,Relative Error,end,1.00E-02,Species,mx,m,TeX d,reactionrate_EDC_O2lim_1step,Species/reactionrate_EDC_O2lim_1step_git.txt,Species/reactionrate_EDC_O2lim_1step_soln.csv,1,2,Time,O2|CH4|CO2|H2O,Expected O2|Expected CH4|Expected CO2|Expected H2O,bo|ko|ro|go,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_EDC_O2lim_1step_devc.csv,2,3,Time,O2|CH4|CO2|H2O,FDS O2|FDS CH4|FDS CO2|FDS H2O,b|k|r|g,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (EDC 1 Step),Time (s),Mass Fraction,0,1,1,0,0.5,1,no,0.05 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_EDC_O2lim_1step,Absolute Error,end,1.00E-03,Species,mx,m,TeX d,reactionrate_EDC_O2lim_2fuel,Species/reactionrate_EDC_O2lim_2fuel_prim_git.txt,Species/reactionrate_EDC_O2lim_2fuel_lump_devc.csv,2,3,Time,CH4|C3H8|O2|CO2|H2O,Lumped CH4|Lumped C3H8|Lumped O2|Lumped CO2|Lumped H2O,bo|ko|ro|go|mo,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_EDC_O2lim_2fuel_prim_devc.csv,2,3,Time,CH4|C3H8|O2|CO2|H2O,Primitive CH4|Primitive C3H8|Primitive O2|Primitive CO2|Primitive H2O,b|k|r|g|m,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (EDC 2 Fuel),Time (s),Mass Fraction,0,1,1,0,0.5,1,no,0.05 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_EDC_O2lim_2fuel,Absolute Error,end,1.00E-03,Species,mx,m,TeX d,reactionrate_EDC_flim_1step_CH4,Species/reactionrate_EDC_flim_1step_CH4_git.txt,Species/reactionrate_EDC_flim_1step_CH4_spec.csv,1,2,Time,CH4|O2|CO2|H2O,Expected O2|Expected CH4|Expected CO2|Expected H2O,bo|ko|ro|go,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species/reactionrate_EDC_flim_1step_CH4_devc.csv,2,3,Time,O2|CH4|CO2|H2O,FDS O2|FDS CH4|FDS CO2|FDS H2O,b|k|r|g,0,100000,,0,100000,-1.00E+09,1.00E+09,0,Species Mass Fraction (EDC 1 Step),Time (s),Mass Fraction,0,2,1,0,0.3,1,no,0.05 0.90,EastOutside,,1.365,linear,FDS_Verification_Guide/SCRIPT_FIGURES/reactionrate_EDC_flim_1step_CH4_spec,Absolute Error,end,1.00E-03,Species,mx,m,TeX diff --git a/Utilities/Python/FDS_verification_script.py b/Utilities/Python/FDS_verification_script.py index 5c9dbc5efac..20eacea73d8 100644 --- a/Utilities/Python/FDS_verification_script.py +++ b/Utilities/Python/FDS_verification_script.py @@ -10,6 +10,7 @@ # Scripts to run prior to dataplot print("ignition_delay..."); subprocess.run(["python","./scripts/cantera_ignition_delay.py"]) +print("reaction_rates..."); subprocess.run(["python","./scripts/cantera_reaction_rates.py"]) # Dataplot and scatplot options diff --git a/Utilities/Python/scripts/cantera_reaction_rates.py b/Utilities/Python/scripts/cantera_reaction_rates.py new file mode 100644 index 00000000000..6f16cfbcfa1 --- /dev/null +++ b/Utilities/Python/scripts/cantera_reaction_rates.py @@ -0,0 +1,139 @@ +import numpy as np +import os +import cantera as ct +import matplotlib.pyplot as plt +import pandas as pd + + +# Helper function to correct mass fractions +def correct_mass_fractions(gas): + mass_fractions = gas.Y + mass_fractions[mass_fractions < 0] = 0.0 # Set negative values to 0 + total = np.sum(mass_fractions) + if total > 0: + mass_fractions /= total # Normalize the mass fractions + gas.Y = mass_fractions + + +# Helper function to correct mass fractions +def save_csv_file(fullFilePath, csvdata): + csvdata = csvdata.apply(lambda x: x.str.strip() if x.dtype == 'object' else x) + csvdata.replace('nan','',inplace=True) + csvdata.replace('NAN','',inplace=True) + csvdata = csvdata.map(lambda x: f'{x:10.5f}' if isinstance(x, (float)) else x) + csvdata.to_csv(fullFilePath,index=False) + + +# Perform the reaction calculation +def calc_reaction_rate(mechanismFile, T0, P0, Y0, tstart, tend, dt, caseName, conditionalStop=False, condtionalSpeciesName=''): + print("Running case:"+caseName) + current_working_directory = os.getcwd() + Cantera_DIR = os.path.join(current_working_directory, "../Input_Libraries/Chemical_Mechanisms/Cantera/") + Species_DIR = os.path.join(current_working_directory, "../../Verification/Species/") + + gas = ct.Solution(os.path.join(Cantera_DIR, mechanismFile)) + gas.TPY = T0, P0, Y0 + reactor = ct.IdealGasReactor(gas) + sim = ct.ReactorNet([reactor]) # Create a reactor network + + # Arrays to store time and temperature + csvdata = pd.DataFrame() + stateArr = [] + + # Integrate the reactor + time = tstart # Initial time [s] + while time < tend: + time += dt + if (conditionalStop): + if (gas[condtionalSpeciesName].Y[0] >= 1e-20): + sim.advance(time) + else: + sim.advance(time) + stateArr.append([ + time, + *gas.Y, + gas.T - 273.15, + gas.P - ct.one_atm + ]) + + tot_write_point=25 + writeInterval = max(1,int(tend/dt/tot_write_point)) + stateArrReduced = stateArr[::writeInterval] + columnNames = ['Time'] + gas.species_names + ['Temperature'] + ['Pressure'] + csvdata = pd.DataFrame(stateArrReduced, columns=columnNames) + save_csv_file(Species_DIR+caseName+"_soln.csv",csvdata) + + + +print("Running reactionrate_arrhenius cases...") + +#------------------------------------------------------------------ +# reactionrate_arrhenius_0order_1step +#------------------------------------------------------------------ +caseName='reactionrate_arrhenius_0order_1step' +mechFile='one_step_CO2_formation.yaml' +T0 = 293.15 # Initial temperature [K] +P0 = ct.one_atm # Initial pressure [Pa] +Y0 = {"CO": 0.289655, "O2": 0.165517,"N2": 0.544828} +tstart, tend, dt = 0.0, 10, 1e-3 +conditionalStop=True +condtionalSpeciesName="O2" +calc_reaction_rate(mechFile, T0, P0, Y0, tstart, tend, dt, caseName, conditionalStop, condtionalSpeciesName) + + +#------------------------------------------------------------------ +# reactionrate_arrhenius_2order_1step +#------------------------------------------------------------------ +caseName='reactionrate_arrhenius_2order_1step' +mechFile='one_step_propane_oxidation.yaml' +T0 = 293.15 # Initial temperature [K] +P0 = ct.one_atm # Initial pressure [Pa] +Y0 = {"C3H8": 0.06, "O2": 0.219,"N2": 0.721} +tstart, tend, dt = 0.0, 5, 0.05 +calc_reaction_rate(mechFile, T0, P0, Y0, tstart, tend, dt, caseName) + + +#------------------------------------------------------------------ +# reactionrate_arrhenius_1p75order_2step +#------------------------------------------------------------------ +caseName='reactionrate_arrhenius_1p75order_2step' +mechFile='two_step_propane_oxidation.yaml' +T0 = 293.15 # Initial temperature [K] +P0 = ct.one_atm # Initial pressure [Pa] +Y0 = {"C3H8": 0.06, "O2": 0.219,"N2": 0.721} +tstart, tend, dt = 0.0, 10, 0.05 +calc_reaction_rate(mechFile, T0, P0, Y0, tstart, tend, dt, caseName) + +#------------------------------------------------------------------ +# reactionrate_arrhenius_1p75order_2stepr +#------------------------------------------------------------------ +caseName='reactionrate_arrhenius_1p75order_2stepr' +mechFile='two_step_propane_oxidation_reverse.yaml' +T0 = 293.15 # Initial temperature [K] +P0 = ct.one_atm # Initial pressure [Pa] +Y0 = {"C3H8": 0.06, "O2": 0.219,"N2": 0.721} +tstart, tend, dt = 0.0, 10, 0.05 +calc_reaction_rate(mechFile, T0, P0, Y0, tstart, tend, dt, caseName) + +#------------------------------------------------------------------ +# reactionrate_arrhenius_equilibrium +#------------------------------------------------------------------ +caseName='reactionrate_arrhenius_equilibrium' +mechFile='Westbrook_Dryer_Propane.yaml' +T0 = 350+273.15 # Initial temperature [K] +P0 = ct.one_atm # Initial pressure [Pa] +Y0 = {"C3H8": 0.060321,"O2": 0.218851,"N2": 0.720828} +tstart, tend, dt = 0.0, 4, 0.00025 +calc_reaction_rate(mechFile, T0, P0, Y0, tstart, tend, dt, caseName) + + +#------------------------------------------------------------------ +# reactionrate_arrhenius_jones_lindstedt +#------------------------------------------------------------------ +caseName='reactionrate_arrhenius_jones_lindstedt' +mechFile='Jones_Lindstedt.yaml' +T0 = 450+273.15 # Initial temperature [K] +P0 = ct.one_atm # Initial pressure [Pa] +Y0 = {"C3H8": 0.060321,"O2": 0.218851,"H2O": 0.00722, "CO2": 0.000591, "N2": 0.713017} +tstart, tend, dt = 0.0, 5, 0.001 +calc_reaction_rate(mechFile, T0, P0, Y0, tstart, tend, dt, caseName) diff --git a/Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6.fds b/Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6.fds index 4d57bc1706c..f68653bc673 100644 --- a/Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6.fds +++ b/Verification/Chemistry/ign_delay_Methane_grimech30_T1200K_Phi0p6.fds @@ -2396,6 +2396,7 @@ &RAMP ID='t', T= 4.1 / &RAMP ID='t', T= 4.4 / &RAMP ID='t', T= 4.7 / +&RAMP ID='t', T= 6.0 / &RAMP ID='t', T= 10.0 / diff --git a/Verification/FDS_Cases.sh b/Verification/FDS_Cases.sh index 88a29c5601d..2cc5aaea3d9 100755 --- a/Verification/FDS_Cases.sh +++ b/Verification/FDS_Cases.sh @@ -602,10 +602,17 @@ $QFDS -d Species propane_flame_2reac_simple.fds $QFDS -d Species multiple_reac_hrrpua.fds $QFDS -d Species multiple_reac_n_simple.fds $QFDS -d Species reactionrate_arrhenius_0order_1step.fds +$QFDS -d Species reactionrate_arrhenius_0order_1step_cvode.fds $QFDS -d Species reactionrate_arrhenius_2order_1step.fds +$QFDS -d Species reactionrate_arrhenius_2order_1step_cvode.fds $QFDS -d Species reactionrate_arrhenius_1p75order_2step.fds +$QFDS -d Species reactionrate_arrhenius_1p75order_2step_cvode.fds $QFDS -d Species reactionrate_arrhenius_1p75order_2stepr.fds +$QFDS -d Species reactionrate_arrhenius_1p75order_2stepr_cvode.fds $QFDS -d Species reactionrate_arrhenius_equilibrium.fds +$QFDS -d Species reactionrate_arrhenius_equilibrium_cvode.fds +$QFDS -d Species reactionrate_arrhenius_jones_lindstedt.fds +$QFDS -d Species reactionrate_arrhenius_jones_lindstedt_cvode.fds $QFDS -d Species reactionrate_EDC_1step_CH4_nonmix.fds $QFDS -d Species reactionrate_EDC_flim_1step_C3H8.fds $QFDS -d Species reactionrate_EDC_flim_1step_CH4.fds diff --git a/Verification/Species/jones_lindstedt_soln.csv b/Verification/Species/jones_lindstedt_soln.csv deleted file mode 100644 index 2fe0c7c3e7f..00000000000 --- a/Verification/Species/jones_lindstedt_soln.csv +++ /dev/null @@ -1,4 +0,0 @@ -Time,O2,C3H8,CO,CO2,H2O,H2,Temperature,Pressure -3,0.02815,0,0.03834,0.12095,0.09868,0.00079,2537.97,419890 -4,0.02815,0,0.03834,0.12095,0.09868,0.00079,2537.97,419890 -5,0.02815,0,0.03834,0.12095,0.09868,0.00079,2537.97,419890 \ No newline at end of file diff --git a/Verification/Species/reactionrate_arrhenius_0order_1step_cvode.fds b/Verification/Species/reactionrate_arrhenius_0order_1step_cvode.fds new file mode 100644 index 00000000000..33ccc4e6c95 --- /dev/null +++ b/Verification/Species/reactionrate_arrhenius_0order_1step_cvode.fds @@ -0,0 +1,32 @@ +Test Case to examine Arrhenius reaction rates +CO+0.5O2 -> CO2 +------------------------------------------------ + +&HEAD CHID='reactionrate_arrhenius_0order_1step_cvode', TITLE='Finite_Rate_Zero_Order'/ + +&MESH IJK=4,4,4, XB=0.0,0.1,0.0,0.1,0.0,0.1 / +&TIME T_END=10.0 DT=0.001 / +&COMB INITIAL_UNMIXED_FRACTION = 0.0, ODE_SOLVER='CVODE',FINITE_RATE_MIN_TEMP=0.0 / + +&DUMP FLUSH_FILE_BUFFERS=T, NFRAMES=100/ + +&SPEC ID = 'NITROGEN', BACKGROUND = .TRUE. / +&SPEC ID = 'OXYGEN' / +&SPEC ID = 'CARBON MONOXIDE' / +&SPEC ID = 'CARBON DIOXIDE' / + +&INIT XB = 0.0,0.1,0.0,0.1,0.0,0.1, SPEC_ID(1)='OXYGEN', MASS_FRACTION(1) = 0.165517, SPEC_ID(2)='CARBON MONOXIDE', MASS_FRACTION(2)= 0.289655 / + +&REAC ID = 'R1' + FUEL = 'CARBON MONOXIDE' + EQUATION='CO+0.5*O2=CO2' + A = 4.244963238e-6 + E = 0.0 + SPEC_ID_N_S='CARBON MONOXIDE','OXYGEN',N_S=0.,0./ + +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='OXYGEN', ID='O2' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='CARBON MONOXIDE', ID='CO' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='CARBON DIOXIDE', ID='CO2' / +&DEVC XYZ= 0.05,0.05,0.05, QUANTITY='CHEMISTRY SUBITERATIONS', SPEC_ID='CARBON DIOXIDE', ID='ITER' / + +&TAIL / diff --git a/Verification/Species/reactionrate_arrhenius_0order_1step_soln.csv b/Verification/Species/reactionrate_arrhenius_0order_1step_soln.csv index 237d96c3f51..3da19eb4b74 100644 --- a/Verification/Species/reactionrate_arrhenius_0order_1step_soln.csv +++ b/Verification/Species/reactionrate_arrhenius_0order_1step_soln.csv @@ -1,22 +1,27 @@ -Time,O2,CO,CO2 -0,0.16552,0.28965,0 -0.5,0.13696,0.23966,0.07856 -1,0.1084,0.18965,0.15712 -1.5,0.079837,0.13965,0.23568 -2,0.051277,0.089655,0.31424 -2.5,0.022717,0.039655,0.3928 -3,6.57E-05,5.40E-11,0.45511 -3.5,6.57E-05,5.40E-11,0.45511 -4,6.57E-05,5.40E-11,0.45511 -4.5,6.57E-05,5.40E-11,0.45511 -5,6.57E-05,5.40E-11,0.45511 -5.5,6.57E-05,5.40E-11,0.45511 -6,6.57E-05,5.40E-11,0.45511 -6.5,6.57E-05,5.40E-11,0.45511 -7,6.57E-05,5.40E-11,0.45511 -7.5,6.57E-05,5.40E-11,0.45511 -8,6.57E-05,5.40E-11,0.45511 -8.5,6.57E-05,5.40E-11,0.45511 -9,6.57E-05,5.40E-11,0.45511 -9.5,6.57E-05,5.40E-11,0.45511 -10,6.57E-05,5.40E-11,0.45511 +Time,O2,CO,CO2,N2,Temperature,Pressure + 0.00100, 0.16546, 0.28956, 0.00016, 0.54483, 21.37993, 471.76279 + 0.40100, 0.14261, 0.24956, 0.06300, 0.54483, 540.62448,174191.04259 + 0.80100, 0.11977, 0.20956, 0.12585, 0.54483, 986.39823,316223.65075 + 1.20100, 0.09692, 0.16956, 0.18870, 0.54483,1391.60662,438801.56112 + 1.60100, 0.07407, 0.12956, 0.25154, 0.54483,1772.40094,547910.04997 + 2.00100, 0.05122, 0.08956, 0.31439, 0.54483,2135.63632,646193.48263 + 2.40100, 0.02838, 0.04956, 0.37724, 0.54483,2484.96403,735131.02638 + 2.80100, 0.00553, 0.00956, 0.44008, 0.54483,2822.62272,815680.31295 + 3.20100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 3.60100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 4.00100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 4.40100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 4.80100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 5.20100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 5.60100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 6.00100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 6.40100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 6.80100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 7.20100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 7.60100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 8.00100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 8.40100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 8.80100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 9.20100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 9.60100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 + 10.00100, -0.00001, -0.00014, 0.45532, 0.54483,2902.92536,834030.16201 diff --git a/Verification/Species/reactionrate_arrhenius_1p75order_2step_cvode.fds b/Verification/Species/reactionrate_arrhenius_1p75order_2step_cvode.fds new file mode 100644 index 00000000000..01506d34045 --- /dev/null +++ b/Verification/Species/reactionrate_arrhenius_1p75order_2step_cvode.fds @@ -0,0 +1,51 @@ +Test Case to examine fixed reaction rates +C3H8+3.5*O2=4*H2O+3*CO2 +CO+0.5O2=CO2 +------------------------------------------------ + +&HEAD CHID='reactionrate_arrhenius_1p75order_2step_cvode', TITLE='Finite_Rate_1p75_Order' / +&MESH IJK=8,8,8, XB=0.0,0.1,0.0,0.1,0.0,0.1 / +&MISC GVEC=0.0, 0.0, 0.0 / +&COMB INITIAL_UNMIXED_FRACTION=0.0 ODE_SOLVER='CVODE',FINITE_RATE_MIN_TEMP=0.0 / + +&TIME T_END=10, DT=0.05 / + +&SPEC ID='NITROGEN', BACKGROUND=.TRUE./ +&SPEC ID='PROPANE' / +&SPEC ID='OXYGEN' / +&SPEC ID='WATER VAPOR' / +&SPEC ID='CARBON DIOXIDE' / +&SPEC ID='CARBON MONOXIDE' / + +&INIT MASS_FRACTION(1)=0.219 + SPEC_ID(1)='OXYGEN' + MASS_FRACTION(2)=0.06 + SPEC_ID(2)='PROPANE' / + +&REAC ID = 'R1' + FUEL = 'PROPANE' + A = 5e2 + E = 0.0 + SPEC_ID_NU='PROPANE','OXYGEN','CARBON MONOXIDE','WATER VAPOR' + SPEC_ID_N_S='PROPANE','OXYGEN' + NU= -1,-3.5,3,4 + N_S = 0.1,1.65 / + +&REAC ID = 'R2' + FUEL = 'CARBON MONOXIDE' + A = 8e3 + E = 0.0 + SPEC_ID_NU='CARBON MONOXIDE','OXYGEN','CARBON DIOXIDE' + SPEC_ID_N_S='OXYGEN','CARBON MONOXIDE','WATER VAPOR' + NU= -1,-0.5,1 + N_S = 0.25,1,0.5 / + +# Note: The values of A and E are not typical for a reaction and are used purely for verification. + +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='OXYGEN', ID='O2' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='PROPANE', ID='C3H8' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='CARBON MONOXIDE', ID='CO' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='WATER VAPOR', ID='H2O' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='CARBON DIOXIDE', ID='CO2' / + +&TAIL / diff --git a/Verification/Species/reactionrate_arrhenius_1p75order_2step_soln.csv b/Verification/Species/reactionrate_arrhenius_1p75order_2step_soln.csv index 270785f8d35..f81019b3512 100644 --- a/Verification/Species/reactionrate_arrhenius_1p75order_2step_soln.csv +++ b/Verification/Species/reactionrate_arrhenius_1p75order_2step_soln.csv @@ -1,22 +1,26 @@ -Time,O2,C3H8,CO,CO2,H2O -0,0.219,0.06,0,0,0 -0.5,0.19556,0.051105,0.01559,0.0021847,0.014555 -1,0.17425,0.04385,0.024466,0.010004,0.026427 -1.5,0.15486,0.037955,0.028039,0.022074,0.036074 -2,0.13756,0.033175,0.028183,0.036189,0.043896 -2.5,0.12244,0.029289,0.026448,0.050571,0.050254 -3,0.10941,0.026112,0.023868,0.064157,0.055453 -3.5,0.098273,0.023491,0.021058,0.076436,0.059742 -4,0.088775,0.021307,0.018332,0.08727,0.063315 -4.5,0.080672,0.019469,0.01585,0.096686,0.066323 -5,0.073742,0.017906,0.013672,0.1048,0.068882 -5.5,0.06779,0.016562,0.011804,0.11176,0.07108 -6,0.062649,0.015397,0.01022,0.11775,0.072986 -6.5,0.05818,0.014378,0.0088854,0.1229,0.074654 -7,0.05427,0.013479,0.0077652,0.12736,0.076125 -7.5,0.050824,0.012679,0.0068244,0.13124,0.077434 -8,0.04777,0.011964,0.0060327,0.13463,0.078605 -8.5,0.045046,0.01132,0.0053642,0.13761,0.079659 -9,0.0426,0.010736,0.0047973,0.14025,0.080613 -9.5,0.040397,0.010206,0.0043153,0.1426,0.081481 -10,0.0384,0.0097216,0.003903,0.1447,0.082274 \ No newline at end of file +Time,C3H8,O2,CO,CO2,H2O,N2,Temperature,Pressure + 0.05000, 0.05901, 0.21648, 0.00188, 0.00001, 0.00162, 0.72100, 54.92680,12259.32687 + 0.45000, 0.05178, 0.19749, 0.01453, 0.00177, 0.01343, 0.72100, 306.54660,101673.02631 + 0.85000, 0.04566, 0.17991, 0.02265, 0.00735, 0.02343, 0.72100, 527.84489,181482.94263 + 1.25000, 0.04048, 0.16356, 0.02693, 0.01613, 0.03190, 0.72100, 728.57381,254332.57872 + 1.65000, 0.03611, 0.14855, 0.02841, 0.02689, 0.03904, 0.72100, 910.75037,320525.92307 + 2.05000, 0.03242, 0.13496, 0.02803, 0.03852, 0.04506, 0.72100,1074.60574,379966.53558 + 2.45000, 0.02931, 0.12280, 0.02655, 0.05018, 0.05016, 0.72100,1220.47128,432728.94784 + 2.85000, 0.02666, 0.11202, 0.02449, 0.06134, 0.05448, 0.72100,1349.23434,479154.43960 + 3.25000, 0.02440, 0.10252, 0.02221, 0.07169, 0.05818, 0.72100,1462.26006,519781.07011 + 3.65000, 0.02246, 0.09417, 0.01993, 0.08109, 0.06135, 0.72100,1561.17261,555242.33684 + 4.05000, 0.02078, 0.08684, 0.01776, 0.08952, 0.06409, 0.72100,1647.66214,586187.66286 + 4.45000, 0.01932, 0.08040, 0.01577, 0.09703, 0.06648, 0.72100,1723.35521,613232.90685 + 4.85000, 0.01803, 0.07473, 0.01399, 0.10367, 0.06858, 0.72100,1789.74254,636935.02742 + 5.25000, 0.01690, 0.06971, 0.01241, 0.10955, 0.07043, 0.72100,1848.14785,657782.80463 + 5.65000, 0.01589, 0.06527, 0.01102, 0.11474, 0.07208, 0.72100,1899.72230,676196.99820 + 6.05000, 0.01499, 0.06132, 0.00982, 0.11933, 0.07355, 0.72100,1945.45338,692535.40946 + 6.45000, 0.01418, 0.05778, 0.00877, 0.12340, 0.07487, 0.72100,1986.18071,707100.03981 + 6.85000, 0.01345, 0.05461, 0.00786, 0.12702, 0.07607, 0.72100,2022.61435,720144.74070 + 7.25000, 0.01279, 0.05174, 0.00707, 0.13025, 0.07715, 0.72100,2055.35311,731882.51322 + 7.65000, 0.01218, 0.04915, 0.00638, 0.13314, 0.07814, 0.72100,2084.90143,742492.07167 + 8.05000, 0.01163, 0.04680, 0.00579, 0.13574, 0.07905, 0.72100,2111.68435,752123.54212 + 8.45000, 0.01112, 0.04465, 0.00527, 0.13809, 0.07988, 0.72100,2136.06056,760903.30308 + 8.85000, 0.01064, 0.04268, 0.00481, 0.14021, 0.08065, 0.72100,2158.33334,768938.04016 + 9.25000, 0.01021, 0.04087, 0.00441, 0.14215, 0.08137, 0.72100,2178.75985,776318.11328 + 9.65000, 0.00980, 0.03920, 0.00406, 0.14391, 0.08203, 0.72100,2197.55879,783120.33487 diff --git a/Verification/Species/reactionrate_arrhenius_1p75order_2stepr_cvode.fds b/Verification/Species/reactionrate_arrhenius_1p75order_2stepr_cvode.fds new file mode 100644 index 00000000000..dab2f342d19 --- /dev/null +++ b/Verification/Species/reactionrate_arrhenius_1p75order_2stepr_cvode.fds @@ -0,0 +1,62 @@ +Test Case to examine fixed reaction rates +C3H8+3.5*O2=4*H2O+3*CO2 +CO+0.5O2=CO2 +CO2=CO+0.5O2 +------------------------------------------------ + +&HEAD CHID='reactionrate_arrhenius_1p75order_2stepr_cvode', TITLE='Finite_Rate_1p75_Order reversible cvode' / +&MESH IJK=8,8,8, XB=0.0,0.1,0.0,0.1,0.0,0.1 / +&MISC GVEC=0.0, 0.0, 0.0 / +&COMB INITIAL_UNMIXED_FRACTION=0.0, ODE_SOLVER='CVODE',FINITE_RATE_MIN_TEMP=0.0 / + +&TIME T_END=10, DT=0.05 / + +&SPEC ID='NITROGEN', BACKGROUND=.TRUE./ +&SPEC ID='PROPANE' / +&SPEC ID='OXYGEN' / +&SPEC ID='WATER VAPOR' / +&SPEC ID='CARBON DIOXIDE' / +&SPEC ID='CARBON MONOXIDE' / + +&INIT MASS_FRACTION(1)=0.219 + SPEC_ID(1)='OXYGEN' + MASS_FRACTION(2)=0.06 + SPEC_ID(2)='PROPANE' / + +&REAC ID = 'R1' + FUEL = 'PROPANE' + A = 5e2 + E = 0.0 + SPEC_ID_NU='PROPANE','OXYGEN','CARBON MONOXIDE','WATER VAPOR' + SPEC_ID_N_S='PROPANE','OXYGEN' + NU= -1,-3.5,3,4 + N_S = 0.1,1.65 / + +&REAC ID = 'R2' + FUEL = 'CARBON MONOXIDE' + A = 4e3 + E = 0.0 + SPEC_ID_NU='CARBON MONOXIDE','OXYGEN','CARBON DIOXIDE' + SPEC_ID_N_S='OXYGEN','CARBON MONOXIDE','WATER VAPOR' + NU= -1,-0.5,1 + N_S = 0.25,1,0.5 / + +&REAC ID = 'R3' + FUEL = 'CARBON DIOXIDE' + A = 4e-4 + E = 0 + SPEC_ID_NU= 'CARBON DIOXIDE','OXYGEN','CARBON MONOXIDE' + SPEC_ID_N_S='CARBON DIOXIDE' + NU= -1,0.5,1 + N_S = 1.0 / + + +# Note: The values of A and E are not typical for a reaction and are used purely for verification. + +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='OXYGEN', ID='O2' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='PROPANE', ID='C3H8' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='CARBON MONOXIDE', ID='CO' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='WATER VAPOR', ID='H2O' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='CARBON DIOXIDE', ID='CO2' / + +&TAIL / diff --git a/Verification/Species/reactionrate_arrhenius_1p75order_2stepr_soln.csv b/Verification/Species/reactionrate_arrhenius_1p75order_2stepr_soln.csv index 743f7600537..07fbf92b1f3 100644 --- a/Verification/Species/reactionrate_arrhenius_1p75order_2stepr_soln.csv +++ b/Verification/Species/reactionrate_arrhenius_1p75order_2stepr_soln.csv @@ -1,22 +1,26 @@ -Time,O2,C3H8,CO,CO2,H2O -0,0.219,0.06,0,0,0 -0.5,0.19593,0.051097,0.016282,0.0011226,0.014569 -1,0.17577,0.043785,0.027532,0.0053814,0.026534 -1.5,0.15783,0.037759,0.034487,0.01253,0.036395 -2,0.14182,0.032783,0.038139,0.021719,0.044537 -2.5,0.12758,0.028666,0.039404,0.03208,0.051274 -3,0.11494,0.02525,0.039039,0.042903,0.056864 -3.5,0.10378,0.022404,0.037619,0.053673,0.061521 -4,0.093949,0.020022,0.035565,0.064045,0.065418 -4.5,0.085298,0.018018,0.033177,0.073809,0.068697 -5,0.077693,0.016322,0.030661,0.082852,0.071473 -5.5,0.071004,0.014879,0.028143,0.091139,0.073835 -6,0.065117,0.013641,0.025715,0.098667,0.07586 -6.5,0.059928,0.012575,0.023418,0.10548,0.077604 -7,0.055343,0.01165,0.021284,0.1116,0.079119 -7.5,0.051286,0.010842,0.019321,0.11711,0.08044 -8,0.047683,0.010133,0.017531,0.12205,0.0816 -8.5,0.044479,0.0095069,0.015907,0.12648,0.082625 -9,0.041617,0.0089505,0.014441,0.13046,0.083536 -9.5,0.039057,0.0084538,0.013121,0.13402,0.084348 -10,0.036758,0.008008,0.011935,0.13722,0.085078 \ No newline at end of file +Time,C3H8,O2,CO,CO2,H2O,N2,Temperature,Pressure + 0.05000, 0.05901, 0.21648, 0.00188, 0.00000, 0.00162, 0.72100, 54.89214,12247.48991 + 0.45000, 0.05178, 0.19779, 0.01509, 0.00091, 0.01343, 0.72100, 300.38939,99576.28442 + 0.85000, 0.04562, 0.18105, 0.02492, 0.00390, 0.02350, 0.72100, 505.98911,174096.20006 + 1.25000, 0.04035, 0.16586, 0.03175, 0.00893, 0.03210, 0.72100, 686.85930,240391.28198 + 1.65000, 0.03585, 0.15201, 0.03610, 0.01558, 0.03946, 0.72100, 849.73205,300420.25775 + 2.05000, 0.03200, 0.13939, 0.03849, 0.02336, 0.04576, 0.72100, 997.69555,355042.10753 + 2.45000, 0.02869, 0.12792, 0.03940, 0.03184, 0.05116, 0.72100,1132.36164,404706.24734 + 2.85000, 0.02585, 0.11751, 0.03922, 0.04062, 0.05580, 0.72100,1254.77217,449731.15669 + 3.25000, 0.02340, 0.10809, 0.03828, 0.04943, 0.05980, 0.72100,1365.79643,490418.25500 + 3.65000, 0.02129, 0.09959, 0.03682, 0.05805, 0.06326, 0.72100,1466.27047,527082.89988 + 4.05000, 0.01946, 0.09192, 0.03504, 0.06633, 0.06625, 0.72100,1557.03157,560054.11688 + 4.45000, 0.01786, 0.08502, 0.03307, 0.07419, 0.06886, 0.72100,1638.91354,589664.74634 + 4.85000, 0.01647, 0.07880, 0.03102, 0.08158, 0.07113, 0.72100,1712.73073,616240.77351 + 5.25000, 0.01525, 0.07319, 0.02897, 0.08846, 0.07312, 0.72100,1779.26221,640092.89754 + 5.65000, 0.01418, 0.06815, 0.02696, 0.09484, 0.07488, 0.72100,1839.23988,661510.97062 + 6.05000, 0.01323, 0.06359, 0.02502, 0.10072, 0.07643, 0.72100,1893.34118,680760.98885 + 6.45000, 0.01238, 0.05948, 0.02318, 0.10614, 0.07781, 0.72100,1942.18580,698084.03775 + 6.85000, 0.01163, 0.05576, 0.02145, 0.11111, 0.07904, 0.72100,1986.33543,713696.59882 + 7.25000, 0.01096, 0.05240, 0.01983, 0.11567, 0.08014, 0.72100,2026.29565,727791.72546 + 7.65000, 0.01035, 0.04934, 0.01833, 0.11985, 0.08113, 0.72100,2062.51906,740540.71856 + 8.05000, 0.00981, 0.04657, 0.01694, 0.12367, 0.08202, 0.72100,2095.40929,752095.04039 + 8.45000, 0.00931, 0.04404, 0.01565, 0.12716, 0.08283, 0.72100,2125.32525,762588.29212 + 8.85000, 0.00886, 0.04174, 0.01447, 0.13036, 0.08356, 0.72100,2152.58547,772138.14418 + 9.25000, 0.00845, 0.03963, 0.01339, 0.13330, 0.08423, 0.72100,2177.47226,780848.15432 + 9.65000, 0.00808, 0.03770, 0.01239, 0.13598, 0.08485, 0.72100,2200.23566,788809.43911 diff --git a/Verification/Species/reactionrate_arrhenius_2order_1step_cvode.fds b/Verification/Species/reactionrate_arrhenius_2order_1step_cvode.fds new file mode 100644 index 00000000000..4bdf173ec62 --- /dev/null +++ b/Verification/Species/reactionrate_arrhenius_2order_1step_cvode.fds @@ -0,0 +1,35 @@ +Test Case to examine fixed reaction rates +C3H8+5*O2=4*H2O+3*CO2 +------------------------------------------------ + +&HEAD CHID='reactionrate_arrhenius_2order_1step_cvode', TITLE='Finite_Rate_2nd_Order' / +&MESH IJK=8,8,8, XB=0.0,0.1,0.0,0.1,0.0,0.1 / +&MISC GVEC=0.0, 0.0, 0.0 / +&COMB INITIAL_UNMIXED_FRACTION=0.0, ODE_SOLVER='CVODE',FINITE_RATE_MIN_TEMP=0.0 / + +&TIME T_END=5, DT=0.05 / + +&SPEC ID='NITROGEN', BACKGROUND=.TRUE./ +&SPEC ID='PROPANE' / +&SPEC ID='OXYGEN' / +&SPEC ID='WATER VAPOR' / +&SPEC ID='CARBON DIOXIDE' / +&SPEC ID='CARBON MONOXIDE' / + +&INIT MASS_FRACTION(1)=0.219, SPEC_ID(1)='OXYGEN',MASS_FRACTION(2)=0.06,SPEC_ID(2)='PROPANE' / + +&REAC ID = 'R1' + FUEL = 'PROPANE' + A = 4e5 + E = 0.0 + SPEC_ID_NU='PROPANE','OXYGEN','WATER VAPOR','CARBON DIOXIDE' + SPEC_ID_N_S='PROPANE','OXYGEN' + NU= -1,-5,4,3 + N_S = 1,1 / + +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='OXYGEN', ID='O2' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='PROPANE', ID='C3H8' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='CARBON DIOXIDE', ID='CO2' / +&DEVC XB=0.0,0.1,0.0,0.1,0.0,0.1, QUANTITY='MASS FRACTION', SPATIAL_STATISTIC='MEAN', SPEC_ID='WATER VAPOR', ID='H2O' / + +&TAIL / diff --git a/Verification/Species/reactionrate_arrhenius_2order_1step_soln.csv b/Verification/Species/reactionrate_arrhenius_2order_1step_soln.csv index 473bc72feeb..b64dc330ea3 100644 --- a/Verification/Species/reactionrate_arrhenius_2order_1step_soln.csv +++ b/Verification/Species/reactionrate_arrhenius_2order_1step_soln.csv @@ -1,27 +1,27 @@ -Time,O2,C3H8,H2O,CO2 -0,0.219,0.06,0,0 -0.2,0.13293,0.03633,0.038733,0.071011 -0.4,0.095502,0.026038,0.055574,0.10189 -0.6,0.074571,0.020282,0.064993,0.11915 -0.8,0.061181,0.0166,0.071019,0.1302 -1,0.051887,0.014044,0.075201,0.13787 -1.2,0.045044,0.012162,0.07828,0.14351 -1.4,0.039817,0.010725,0.080632,0.14783 -1.6,0.035679,0.0095867,0.082495,0.15124 -1.8,0.032318,0.0086624,0.084007,0.15401 -2,0.029541,0.0078987,0.085257,0.1563 -2.2,0.027216,0.0072595,0.086303,0.15822 -2.4,0.025234,0.0067144,0.087195,0.15986 -2.6,0.023517,0.0062423,0.087967,0.16127 -2.8,0.022022,0.005831,0.08864,0.16251 -3,0.020709,0.0054699,0.089231,0.16359 -3.2,0.019546,0.0051502,0.089754,0.16455 -3.4,0.018511,0.0048657,0.09022,0.1654 -3.6,0.017582,0.00461,0.090638,0.16617 -3.8,0.016743,0.0043793,0.091016,0.16686 -4,0.01598,0.0041694,0.091359,0.16749 -4.2,0.015286,0.0039786,0.091671,0.16806 -4.4,0.014649,0.0038035,0.091958,0.16859 -4.6,0.014065,0.0036429,0.092221,0.16907 -4.8,0.013526,0.0034946,0.092463,0.16952 -5,0.013028,0.0033577,0.092687,0.16993 \ No newline at end of file +Time,C3H8,O2,CO2,H2O,N2,Temperature,Pressure + 0.05000, 0.05138, 0.18773, 0.02580, 0.01408, 0.72100, 486.64499,162804.38249 + 0.25000, 0.03260, 0.11960, 0.08203, 0.04477, 0.72100,1313.58717,457157.51411 + 0.45000, 0.02385, 0.08784, 0.10823, 0.05907, 0.72100,1670.11853,586573.10162 + 0.65000, 0.01879, 0.06947, 0.12339, 0.06735, 0.72100,1873.03685,660913.80336 + 0.85000, 0.01549, 0.05750, 0.13328, 0.07274, 0.72100,2004.43057,709315.71172 + 1.05000, 0.01316, 0.04907, 0.14023, 0.07654, 0.72100,2096.53844,743369.71398 + 1.25000, 0.01144, 0.04282, 0.14539, 0.07935, 0.72100,2164.71545,768641.73395 + 1.45000, 0.01011, 0.03800, 0.14936, 0.08152, 0.72100,2217.22584,788144.47228 + 1.65000, 0.00906, 0.03417, 0.15253, 0.08325, 0.72100,2258.91755,803652.63864 + 1.85000, 0.00820, 0.03105, 0.15510, 0.08465, 0.72100,2292.82378,816280.18727 + 2.05000, 0.00748, 0.02846, 0.15723, 0.08582, 0.72100,2320.94007,826761.85859 + 2.25000, 0.00688, 0.02628, 0.15903, 0.08680, 0.72100,2344.63331,835601.97781 + 2.45000, 0.00637, 0.02442, 0.16057, 0.08764, 0.72100,2364.87134,843158.25272 + 2.65000, 0.00593, 0.02281, 0.16190, 0.08836, 0.72100,2382.35873,849691.46377 + 2.85000, 0.00554, 0.02140, 0.16306, 0.08900, 0.72100,2397.62060,855396.22193 + 3.05000, 0.00520, 0.02017, 0.16408, 0.08956, 0.72100,2411.05639,860420.70957 + 3.25000, 0.00489, 0.01907, 0.16499, 0.09005, 0.72100,2422.97531,864879.75006 + 3.45000, 0.00462, 0.01809, 0.16580, 0.09049, 0.72100,2433.62048,868863.69675 + 3.65000, 0.00438, 0.01720, 0.16653, 0.09089, 0.72100,2443.18569,872444.62301 + 3.85000, 0.00416, 0.01641, 0.16718, 0.09125, 0.72100,2451.82731,875680.72353 + 4.05000, 0.00396, 0.01568, 0.16778, 0.09157, 0.72100,2459.67291,878619.50168 + 4.25000, 0.00378, 0.01502, 0.16833, 0.09187, 0.72100,2466.82758,881300.11741 + 4.45000, 0.00361, 0.01442, 0.16882, 0.09214, 0.72100,2473.37871,883755.14217 + 4.65000, 0.00346, 0.01386, 0.16928, 0.09239, 0.72100,2479.39954,886011.88877 + 4.85000, 0.00332, 0.01335, 0.16971, 0.09262, 0.72100,2484.95192,888093.43152 + 5.05000, 0.00319, 0.01288, 0.17010, 0.09284, 0.72100,2490.08844,890019.39782 diff --git a/Verification/Species/reactionrate_arrhenius_equilibrium_cvode.fds b/Verification/Species/reactionrate_arrhenius_equilibrium_cvode.fds new file mode 100644 index 00000000000..abd7eb5f25c --- /dev/null +++ b/Verification/Species/reactionrate_arrhenius_equilibrium_cvode.fds @@ -0,0 +1,66 @@ +Test Case to examine multiple reactions +C3H8+3.5*O2=>4*H2O+3*CO +CO+0.5O2=>CO2 +CO2=>CO+0.5O2 +------------------------------------------------ + +&HEAD CHID='reactionrate_arrhenius_equilibrium_cvode', TITLE='Finite_Rate_Equilibrium' / +&MESH IJK=4,1,4, XB=0.0,0.1,0.0,0.025,0.0,0.1 / +&MISC GVEC=0.0, 0.0, 0.0, TMPA=350, STRATIFICATION=.FALSE. / +#&COMB INITIAL_UNMIXED_FRACTION = 0.0, ODE_SOLVER='CVODE',FINITE_RATE_MIN_TEMP=0.0, ODE_MIN_ATOL=1E-15,ODE_REL_ERROR=1E-7,ZZ_MIN_GLOBAL=1E-15 / +&COMB INITIAL_UNMIXED_FRACTION = 0.0, ODE_SOLVER='CVODE',FINITE_RATE_MIN_TEMP=0.0 / +&SURF ID= 'LINER', HEAT_TRANSFER_COEFFICIENT=0.,RGB=178,178,178, DEFAULT=.TRUE. / +&RADI RADIATION=.FALSE. / + +&TIME T_END=4 DT=0.00025 / + +&SPEC ID='NITROGEN', BACKGROUND=.TRUE./ +&SPEC ID='PROPANE' / +&SPEC ID='OXYGEN' / +&SPEC ID='CARBON DIOXIDE' / +&SPEC ID='CARBON MONOXIDE' / +&SPEC ID='WATER VAPOR' / + +&INIT MASS_FRACTION(1)=0.218851, SPEC_ID(1)='OXYGEN',MASS_FRACTION(2)=0.060321,SPEC_ID(2)='PROPANE'/ + +&REAC ID = 'R1' + FUEL = 'PROPANE' + A = 1.0e12 + E = 125520 + RADIATIVE_FRACTION=0.0 + SPEC_ID_NU='PROPANE','OXYGEN','CARBON MONOXIDE','WATER VAPOR' + SPEC_ID_N_S='PROPANE','OXYGEN' + NU= -1,-3.5,3,4 + N_S = 0.1,1.65/ + +&REAC ID = 'R2' + FUEL = 'CARBON MONOXIDE' + A = 3.4e13 + E = 167360 + RADIATIVE_FRACTION=0.0 + SPEC_ID_NU='CARBON MONOXIDE','OXYGEN','CARBON DIOXIDE' + SPEC_ID_N_S='OXYGEN','CARBON MONOXIDE','WATER VAPOR' + NU= -1,-0.5,1 + N_S = 0.25,1,0.5/ + +&REAC ID = 'R3' + FUEL = 'CARBON DIOXIDE' + A = 8.1e8 + E = 167360 + RADIATIVE_FRACTION=0.0 + SPEC_ID_NU= 'CARBON DIOXIDE','OXYGEN','CARBON MONOXIDE' + SPEC_ID_N_S='CARBON DIOXIDE' + NU= -1,0.5,1 + N_S = 1.0/ + +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='OXYGEN', ID='O2' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='PROPANE', ID='C3H8' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='CARBON MONOXIDE', ID='CO' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='CARBON DIOXIDE', ID='CO2' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='WATER VAPOR', ID='H2O' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='NITROGEN', ID='N2' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='TEMPERATURE', ID='TEMP' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='PRESSURE', ID='PRES' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='CHEMISTRY SUBITERATIONS', ID='ITER' / + +&TAIL / diff --git a/Verification/Species/reactionrate_arrhenius_equilibrium_soln.csv b/Verification/Species/reactionrate_arrhenius_equilibrium_soln.csv index cd00926c66a..1358b69d7a0 100644 --- a/Verification/Species/reactionrate_arrhenius_equilibrium_soln.csv +++ b/Verification/Species/reactionrate_arrhenius_equilibrium_soln.csv @@ -1,6 +1,27 @@ -Time,O2,C3H8,CO,CO2,H2O,Temperature,Pressure -2,0.0227,0,0.03975,0.11816,0.09858,2545.37,384975 -2.5,0.0227,0,0.03975,0.11816,0.09858,2545.37,384975 -3,0.0227,0,0.03975,0.11816,0.09858,2545.37,384975 -3.5,0.0227,0,0.03975,0.11816,0.09858,2545.37,384975 -4,0.0227,0,0.03975,0.11816,0.09858,2545.37,384975 \ No newline at end of file +Time,C3H8,O2,CO,CO2,H2O,N2,Temperature,Pressure + 0.00025, 0.06032, 0.21885, 0.00000, 0.00000, 0.00000, 0.72083, 350.00519, 0.87268 + 0.16025, 0.06020, 0.21855, 0.00022, 0.00000, 0.00019, 0.72083, 353.55307, 597.67618 + 0.32025, 0.06007, 0.21821, 0.00048, 0.00000, 0.00041, 0.72083, 357.64332,1286.03169 + 0.48025, 0.05991, 0.21781, 0.00078, 0.00000, 0.00067, 0.72083, 362.46048,2097.15583 + 0.64025, 0.05972, 0.21731, 0.00115, 0.00000, 0.00099, 0.72083, 368.29992,3081.04721 + 0.80025, 0.05947, 0.21669, 0.00162, 0.00000, 0.00139, 0.72083, 375.67739,4325.08015 + 0.96025, 0.05914, 0.21585, 0.00225, 0.00000, 0.00193, 0.72083, 385.61718,6002.94729 + 1.12025, 0.05864, 0.21457, 0.00321, 0.00000, 0.00276, 0.72083, 400.63699,8542.19723 + 1.28025, 0.05763, 0.21201, 0.00513, 0.00000, 0.00440, 0.72083, 430.45074,13596.35312 + 1.44025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 1.60025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 1.76025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 1.92025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 2.08025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 2.24025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 2.40025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 2.56025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 2.72025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 2.88025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 3.04025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 3.20025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 3.36025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 3.52025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 3.68025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 3.84025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 + 4.00025, -0.00000, 0.02275, 0.03983, 0.11802, 0.09857, 0.72083,2544.76241,384938.98934 diff --git a/Verification/Species/jones_lindstedt.fds b/Verification/Species/reactionrate_arrhenius_jones_lindstedt.fds similarity index 69% rename from Verification/Species/jones_lindstedt.fds rename to Verification/Species/reactionrate_arrhenius_jones_lindstedt.fds index 630416a569e..4e3bba9e082 100644 --- a/Verification/Species/jones_lindstedt.fds +++ b/Verification/Species/reactionrate_arrhenius_jones_lindstedt.fds @@ -1,4 +1,6 @@ -&HEAD CHID='jones_lindstedt', TITLE='finite rate equilibrium with Jones-Lindstedt mechanism' / +The original Jones and Lindstedt (1988) paper suggests that Reaction R3 is reversible with custom reaction orders for H2 and O2. However, it does not specify how to calculate the reverse reaction rate. Determining the reverse rate from the equilibrium constant is more complicated when custom orders are involved. Moreover, Cantera does not support reversible reactions with custom orders. Therefore, instead of setting REVERSE=True, R3 is represented by two separate forward reactions (R3 and R3_R). The pre-exponential factor and activation energy for the reverse reaction are chosen arbitrarily. Users who have accurate rate constants for the reverse reaction (R3_R) should update these values accordingly. + +&HEAD CHID='reactionrate_arrhenius_jones_lindstedt', TITLE='finite rate equilibrium with Jones-Lindstedt mechanism' / &MESH IJK=4,1,4, XB=0.0,0.1,0.0,0.025,0.0,0.1 / @@ -53,18 +55,25 @@ SPEC_ID_N_S='HYDROGEN','OXYGEN' NU= -1,-0.5,1 N_S = 0.25,1.5 - N_T = -1 - REVERSE=T / + N_T = -1 / -&REAC ID = 'R3' +&REAC ID = 'R3_R' + FUEL = 'HYDROGEN' + A = 1E+8 + E = 669440. + RADIATIVE_FRACTION=0.0 + SPEC_ID_NU='WATER VAPOR','HYDROGEN','OXYGEN' + SPEC_ID_N_S='WATER VAPOR' + NU= -1,1,0.5 + N_S = 1. / + +&REAC ID = 'R4' RADIATIVE_FRACTION=0.0 FUEL = 'CARBON MONOXIDE' A = 0.275e10 E = 83680 SPEC_ID_NU='CARBON MONOXIDE','WATER VAPOR','CARBON DIOXIDE','HYDROGEN' - SPEC_ID_N_S='CARBON MONOXIDE','WATER VAPOR' NU= -1,-1,1,1 - N_S = 1,1 REVERSE=T / &DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='OXYGEN', ID='O2' / diff --git a/Verification/Species/reactionrate_arrhenius_jones_lindstedt_cvode.fds b/Verification/Species/reactionrate_arrhenius_jones_lindstedt_cvode.fds new file mode 100644 index 00000000000..3de49fb3215 --- /dev/null +++ b/Verification/Species/reactionrate_arrhenius_jones_lindstedt_cvode.fds @@ -0,0 +1,92 @@ +The original Jones and Lindstedt (1988) paper suggests that Reaction R3 is reversible with custom reaction orders for H2 and O2. However, it does not specify how to calculate the reverse reaction rate. Determining the reverse rate from the equilibrium constant is more complicated when custom orders are involved. Moreover, Cantera does not support reversible reactions with custom orders. Therefore, instead of setting REVERSE=True, R3 is represented by two separate forward reactions (R3 and R3_R). The pre-exponential factor and activation energy for the reverse reaction are chosen arbitrarily. Users who have accurate rate constants for the reverse reaction (R3_R) should update these values accordingly. + +&HEAD CHID='reactionrate_arrhenius_jones_lindstedt_cvode', TITLE='finite rate equilibrium with Jones-Lindstedt mechanism' / + +&MESH IJK=4,1,4, XB=0.0,0.1,0.0,0.025,0.0,0.1 / + +&TIME T_END=5, DT=0.001 / + +&DUMP FLUSH_FILE_BUFFERS=T, MASS_FILE=.TRUE. / + +&MISC GVEC(3)=0.0 + TMPA=450 + STRATIFICATION=.FALSE./ + +&COMB INITIAL_UNMIXED_FRACTION = 0.0, ODE_SOLVER='CVODE', FINITE_RATE_MIN_TEMP=0.0, ODE_MIN_ATOL=1E-15,ODE_REL_ERROR=1E-9,ZZ_MIN_GLOBAL=1E-15/ + +&SURF ID= 'adiabatic wall', HEAT_TRANSFER_COEFFICIENT=0., COLOR='GRAY', DEFAULT=.TRUE. / + +&RADI RADIATION=.FALSE./ + +&SPEC ID='NITROGEN', BACKGROUND=.TRUE./ +&SPEC ID='PROPANE', MASS_FRACTION_0 = 0.060321 / +&SPEC ID='OXYGEN', MASS_FRACTION_0 = 0.218851 / +&SPEC ID='HYDROGEN' / +&SPEC ID='WATER VAPOR', MASS_FRACTION_0=0.00722/ +&SPEC ID='CARBON DIOXIDE', MASS_FRACTION_0 = 0.000591 / +&SPEC ID='CARBON MONOXIDE' / + +&REAC ID = 'R1' + FUEL = 'PROPANE' + A = 0.4e12 + E = 125520. + RADIATIVE_FRACTION=0.0 + SPEC_ID_NU='PROPANE','OXYGEN','CARBON MONOXIDE','HYDROGEN' + SPEC_ID_N_S='PROPANE','OXYGEN' + NU= -1,-1.5,3,4 + N_S = 0.5,1.25 / + +&REAC ID = 'R2' + FUEL = 'PROPANE' + A = 0.3e9 + E = 125520. + RADIATIVE_FRACTION=0.0 + SPEC_ID_NU='PROPANE','WATER VAPOR','CARBON MONOXIDE','HYDROGEN' + SPEC_ID_N_S='PROPANE','WATER VAPOR' + NU= -1,-3,3,7 + N_S = 1,1 / + +&REAC ID = 'R3' + FUEL = 'HYDROGEN' + A = 0.85e16 + E = 167360. + RADIATIVE_FRACTION=0.0 + SPEC_ID_NU='HYDROGEN','OXYGEN','WATER VAPOR' + SPEC_ID_N_S='HYDROGEN','OXYGEN' + NU= -1,-0.5,1 + N_S = 0.25,1.5 + N_T = -1 / + +&REAC ID = 'R3_R' + FUEL = 'HYDROGEN' + A = 1E+8 + E = 669440. + RADIATIVE_FRACTION=0.0 + SPEC_ID_NU='WATER VAPOR','HYDROGEN','OXYGEN' + SPEC_ID_N_S='WATER VAPOR' + NU= -1,1,0.5 + N_S = 1. / + +&REAC ID = 'R4' + RADIATIVE_FRACTION=0.0 + FUEL = 'CARBON MONOXIDE' + A = 0.275e10 + E = 83680 + SPEC_ID_NU='CARBON MONOXIDE','WATER VAPOR','CARBON DIOXIDE','HYDROGEN' + NU= -1,-1,1,1 + REVERSE=T / + +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='OXYGEN', ID='O2' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='PROPANE', ID='C3H8' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='CARBON MONOXIDE', ID='CO' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='CARBON DIOXIDE', ID='CO2' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='WATER VAPOR', ID='H2O' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='HYDROGEN', ID='H2' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='MASS FRACTION', SPEC_ID='NITROGEN', ID='N2' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='TEMPERATURE', ID='TEMP' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='PRESSURE', ID='PRES' / +&DEVC XYZ=0.05,0.0125,0.05, QUANTITY='CHEMISTRY SUBITERATIONS', ID='ITER' / + +&SLCF PBY= 0.0125, QUANTITY='TEMPERATURE' / + +&TAIL / diff --git a/Verification/Species/reactionrate_arrhenius_jones_lindstedt_soln.csv b/Verification/Species/reactionrate_arrhenius_jones_lindstedt_soln.csv new file mode 100644 index 00000000000..f7d67d349df --- /dev/null +++ b/Verification/Species/reactionrate_arrhenius_jones_lindstedt_soln.csv @@ -0,0 +1,26 @@ +Time,C3H8,O2,CO,CO2,H2,H2O,N2,Temperature,Pressure + 0.00100, 0.06032, 0.21885, 0.00001, 0.00059, 0.00000, 0.00722, 0.71302, 450.02058, 3.99159 + 0.20100, 0.05954, 0.21800, 0.00148, 0.00059, 0.00014, 0.00723, 0.71302, 454.43200, 857.93504 + 0.40100, 0.05867, 0.21704, 0.00315, 0.00059, 0.00030, 0.00723, 0.71302, 459.44828,1830.52102 + 0.60100, 0.05767, 0.21594, 0.00506, 0.00059, 0.00048, 0.00724, 0.71302, 465.22711,2954.10849 + 0.80100, 0.05649, 0.21465, 0.00730, 0.00059, 0.00070, 0.00726, 0.71302, 472.01397,4278.34102 + 1.00100, 0.05508, 0.21309, 0.00998, 0.00060, 0.00095, 0.00728, 0.71302, 480.19623,5881.66444 + 1.20100, 0.05333, 0.21115, 0.01332, 0.00060, 0.00127, 0.00731, 0.71302, 490.43129,7897.69988 + 1.40100, 0.05102, 0.20860, 0.01771, 0.00060, 0.00168, 0.00736, 0.71302, 503.96434,10580.77805 + 1.60100, 0.04771, 0.20491, 0.02402, 0.00061, 0.00228, 0.00745, 0.71302, 523.60241,14507.79690 + 1.80100, 0.04200, 0.19851, 0.03488, 0.00064, 0.00330, 0.00766, 0.71302, 558.11004,21494.71627 + 2.00100, 0.02255, 0.17590, 0.07187, 0.00075, 0.00668, 0.00923, 0.71302, 687.29844,48244.48052 + 2.20100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05197,361726.18758 + 2.40100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 2.60100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 2.80100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 3.00100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 3.20100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 3.40100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 3.60100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 3.80100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 4.00100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 4.20100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 4.40100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 4.60100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555 + 4.80100, -0.00000, 0.00000, 0.00001, 0.18118, 0.00000, 0.10579, 0.71302,2904.05204,361726.19555