You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Here, $k_{low,i}$ is the low pressure limit reaction rate, calculated using an equation similar to Eq.~(\ref{eq:rate_cons}). The $A_{low,i}$, $n_{low,i}$, and $E_{a,low,i}$ should be available in the mechanism file for the given fall-off reaction.
380
+
Here, $k_{\mathrm{low},i}$ is the low pressure limit reaction rate, calculated using an equation similar to Eq.~(\ref{eq:rate_cons}). The $A_{\mathrm{low},i}$, $n_{\mathrm{low},i}$, and $E_{a,\mathrm{low},i}$ should be available in the mechanism file for the given fall-off reaction.
Here, $A_{troe}$, $T_1$, $T_2$, and $T_3$ are the specified parameters in the mechanism file. Additionally, $d=0.14$, $c=-0.4 - 0.67\logF_{cent}$, and $n=0.75 - 1.27\logF_{cent}$.
395
+
Here, $A_{\mathrm{Troe}}$, $T_1$, $T_2$, and $T_3$ are the specified parameters in the mechanism file. Additionally, $d=0.14$, $c=-0.4 - 0.67\log(F_{\mathrm{cent}})$, and $n=0.75 - 1.27\log(F_{\mathrm{cent}})$.
396
396
397
397
Please note, the SRI fall-off reaction is not yet implemented and will be incorporated in the future. Also, other pressure-dependent reactions, except fall-off reactions, are not yet implemented and will be incorporated if the need arises.
398
398
399
399
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:
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}).
403
+
Here, $\rho$ is the density (\si{kg/m^3}), $c_{\mathrm{p}}$ is the specific heat of the mixture (\si{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}).
404
404
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}.
0 commit comments