move more tests, add tests for Burkhardt models

Author: longemen3000

database/ideal/BurkhardtIdeal.csv …/ideal/BurkhardtIdeal/BurkhardtIdeal.csvdatabase/ideal/BurkhardtIdeal.csv renamed to database/ideal/BurkhardtIdeal/BurkhardtIdeal.csv database/ideal/BurkhardtIdeal.csv renamed to database/ideal/BurkhardtIdeal/BurkhardtIdeal.csv

@@ -0,0 +1,23 @@
+Clapeyron Database File,
+Burdhardt Groups [csvtype = groups,grouptype = BurkhardtAlyLee]
+species,groups
+ethane,"[""-CH3"" => 2]"
+propane~|~n-propane,"[""-CH3"" => 2, ""-CH2-"" => 1]"
+butane~|~n-butane,"[""-CH3"" => 2, ""-CH2-"" => 2]"
+pentane~|~n-pentane,"[""-CH3"" => 2, ""-CH2-"" => 3]"
+hexane~|~n-hexane,"[""-CH3"" => 2, ""-CH2-"" => 4]"
+heptane~|~n-heptane,"[""-CH3"" => 2, ""-CH2-"" => 5]"
+octane~|~n-octane,"[""-CH3"" => 2, ""-CH2-"" => 6]"
+nonane~|~n-nonane,"[""-CH3"" => 2, ""-CH2-"" => 7]"
+decane~|~n-decane,"[""-CH3"" => 2, ""-CH2-"" => 8]"
+undecane~|~n-undecane,"[""-CH3"" => 2, ""-CH2-"" => 9]"
+dodecane~|~n-dodecane,"[""-CH3"" => 2, ""-CH2-"" => 10]"
+tridecane~|~n-tridecane,"[""-CH3"" => 2, ""-CH2-"" => 11]"
+tetradecane~|~n-tetradecane,"[""-CH3"" => 2, ""-CH2-"" => 12]"
+pentadecane~|~n-pentadecane,"[""-CH3"" => 2, ""-CH2-"" => 13]"
+hexadecane~|~n-hexadecane,"[""-CH3"" => 2, ""-CH2-"" => 14]"
+heptadecane~|~n-heptadecane,"[""-CH3"" => 2, ""-CH2-"" => 15]"
+octadecane~|~n-octadecane,"[""-CH3"" => 2, ""-CH2-"" => 16]"
+nonadecane~|~n-nonadecane,"[""-CH3"" => 2, ""-CH2-"" => 17]"
+eicosane~|~n-eicosane,"[""-CH3"" => 2, ""-CH2-"" => 18]"
+hydrogen,"[""[2H]"" => 1]"

database/ideal/BurkhardtIdeal/BurkhardtIdeal_groups.csv

@@ -109,4 +109,10 @@ SO42-,96.06
 HNO3-,63.012
 NO3-,62.004
 HCO3-,61.0168
-CO32-,60.01
+CO32-,60.01
+=S,32.06
+-B<,10.811
+>Si<,28.085
+>SiH-,29.093
+-SiH2-,30.101
+-SiH3,31.109

database/ideal/BurkhardtIdeal/BurkhardtIdeal_mw.csv

@@ -35,15 +35,23 @@ function NLSolvers.NEqOptions(method::ThermodynamicMethod)
                     maxiter = method.max_iters)
 end
 
-mw(model::EoSModel) = model.params.Mw.values
+function mw(model::EoSModel) 
+    if has_groups(model)
+        return group_Mw(model)
+    else
+        return model.params.Mw.values
+    end
+end
 
-group_Mw(model::EoSModel) = group_Mw(model.params.Mw.values,model.groups)
+group_Mw(model::EoSModel) = group_Mw(model.params.Mw,model.groups)
 function group_Mw(Mw_gc::SingleParam,groups::GroupParam)
     n = length(groups.components)
-    mw_comp = zeros(eltype(Mw_gc.values),n)
+    
+    mw_comp = zeros(Base.promote_eltype(Mw_gc,groups),n)
     v = groups.n_flattenedgroups
     mw_gc = Mw_gc.values
     for i in 1:n
+        @show v[i],mw_gc
         mw_comp[i] = dot(mw_gc,v[i])
     end
     return mw_comp
@@ -72,14 +80,15 @@ molecular_weight(mw::AbstractVector,z) = comp_molecular_weight(mw,z)
 molecular_weight(mw::SingleParam,z) = comp_molecular_weight(mw.values,z)
 
 function __molecular_weight(model,z)
-    MW = mw(model)
     if has_groups(model)
-        return group_molecular_weight(model.groups,MW,z)
+        return group_molecular_weight(model,z)
     else
-        return comp_molecular_weight(MW,z)
+        return comp_molecular_weight(mw(model),z)
     end
 end
 
+group_molecular_weight(model,z) = group_molecular_weight(model.groups,model.params.Mw.values,z)
+
 const LIQUID_STR = (:liquid,:LIQUID,:L,:l)
 
 """

database/ideal/GCAlyLeeIdeal.csv …e/ideal/BurkhardtIdeal/GCAlyLeeIdeal.csvdatabase/ideal/GCAlyLeeIdeal.csv renamed to database/ideal/BurkhardtIdeal/GCAlyLeeIdeal.csv database/ideal/GCAlyLeeIdeal.csv renamed to database/ideal/BurkhardtIdeal/GCAlyLeeIdeal.csv

@@ -3,14 +3,16 @@ struct BurkhardtIdealParam <: EoSParam
     B::SingleParam{Float64}
     C::SingleParam{Float64}
     D::SingleParam{Float64}
+    Mw::SingleParam{Float64}
     reference_state::ReferenceState
 end
 
 abstract type BurkhardtIdealModel <: IdealModel end
 @newmodelgc BurkhardtIdeal BurkhardtIdealModel BurkhardtIdealParam false
 default_references(::Type{BurkhardtIdeal}) = ["10.1021/acs.jced.5c00573"]
-default_locations(::Type{BurkhardtIdeal}) = ["ideal/BurkhardtIdeal.csv"]
-default_gclocations(::Type{BurkhardtIdeal}) = ["ideal/BurkhardtIdeal_Groups.csv"]
+default_locations(::Type{BurkhardtIdeal}) = ["ideal/BurkhardtIdeal/BurkhardtIdeal.csv","properties/molarmass_groups.csv"]
+default_gclocations(::Type{BurkhardtIdeal}) = ["ideal/BurkhardtIdeal/BurkhardtIdeal_Groups.csv"]
+default_ignore_missing_singleparams(::Type{BurkhardtIdeal}) = ["Mw"]
 
 """
     BurkhardtIdeal <: BurkhardtIdealModel
@@ -39,6 +41,10 @@ Eᵢₖ = c₅*(Cₖ + c₃)
 c₁,c₂,c₃,c₄,c₅ = -0.350,2.245,8.858,1.487,0.432
 ```
 
+## Group Fragmentation
+
+Molecule fragmentation into functional groups is available in GCIdentifier.jl, using `Burkhardt2025Groups`
+
 ## References
 
 1. Burkhardt, J., Bauer, G., Stierle, R., & Gross, J. (2026). A new group-contribution approach for ideal gas heat capacity, critical temperature and normal Boiling Point. Journal of Chemical and Engineering Data, 71(1), 6–23. [doi:10.1021/acs.jced.5c00573](http://doi.org/10.1021/acs.jced.5c00573)

database/ideal/BurkhardtIdeal_groups.csv

@@ -4,15 +4,17 @@ struct GCAlyLeeParam <: EoSParam
     C::SingleParam{Float64}
     D::SingleParam{Float64}
     E::SingleParam{Float64}
+    Mw::SingleParam{Float64}
     coeffs::SingleParam{NTuple{5,Float64}}
     reference_state::ReferenceState
 end
 
 abstract type GCAlyLeeModel <: IdealModel end
 @newmodelgc GCAlyLeeIdeal GCAlyLeeModel GCAlyLeeParam false
 default_references(::Type{GCAlyLeeIdeal}) = ["10.1021/acs.jced.5c00573"]
-default_locations(::Type{GCAlyLeeIdeal}) = ["ideal/GCAlyLeeIdeal.csv"]
-default_gclocations(::Type{GCAlyLeeIdeal}) = ["ideal/BurkhardtIdeal_Groups.csv"]
+default_locations(::Type{GCAlyLeeIdeal}) = ["ideal/BurkhardtIdeal/GCAlyLeeIdeal.csv","properties/molarmass_groups.csv"]
+default_gclocations(::Type{GCAlyLeeIdeal}) = ["ideal/BurkhardtIdeal/BurkhardtIdeal_Groups.csv"]
+default_ignore_missing_singleparams(::Type{GCAlyLeeIdeal}) = ["Mw"]
 
 function transform_params(::Type{GCAlyLeeIdeal},params,groups)
     components = groups.components
@@ -82,6 +84,9 @@ C = ∑Nᵢₖ*(Cᵢₖ + 500.642)
 D = ∑Nᵢₖ*(Dᵢₖ + 3.450)
 E = ∑Nᵢₖ*(Eᵢₖ + 514.210)
 ```
+## Group Fragmentation
+
+Molecule fragmentation into functional groups is available in GCIdentifier.jl, using `Burkhardt2025Groups`
 
 ## References
 

database/properties/molarmass_groups.csv

@@ -316,6 +316,7 @@ end
         @test s1[3] ≈ 0.0015804179997257882 rtol = 1e-6
     end
 
+    #=
     @testset "#466" begin
         glycine = ("glycine" => ["COOH" => 1, "CH2" => 1, "NH2" => 1])
         lactic_acid = ("lactic acid" =>["COOH" => 1, "CH3" => 1, "CHOH" => 1])
@@ -328,10 +329,11 @@ end
         T2,_ = Clapeyron.eutectic_point(ox_gly)
         @test T1 ≈ 300.23095880432294 rtol = 1e-6
         @test T2 ≈ 454.27284723964925 rtol = 1e-6
-    end
+    end =#
 end
 GC.gc()
-#test for really really difficult equilibria.
+
+#test for difficult equilibria.
 @testset "challenging equilibria" begin
 
     #see https://github.com/ClapeyronThermo/Clapeyron.jl/issues/173
@@ -414,34 +416,6 @@ end
     end
 end
 
-@testset "spinodals" begin
-    # Example from Ref. https://doi.org/10.1016/j.fluid.2017.04.009
-    model = PCSAFT(["methane","ethane"])
-    T_spin = 223.
-    x_spin = [0.2,0.8]
-    (pl_spin, vl_spin) = spinodal_pressure(model,T_spin,x_spin;phase=:liquid)
-    (pv_spin, vv_spin) = spinodal_pressure(model,T_spin,x_spin;phase=:vapor)
-    @test vl_spin ≈ 7.218532167482202e-5 rtol = 1e-6
-    @test vv_spin ≈ 0.0004261109817247137 rtol = 1e-6
-
-    (Tl_spin_impl, xl_spin_impl) = spinodal_temperature(model,pl_spin,x_spin;T0=220.,v0=vl_spin)
-    (Tv_spin_impl, xv_spin_impl) = spinodal_temperature(model,pv_spin,x_spin;T0=225.,v0=vv_spin)
-    @test Tl_spin_impl ≈ T_spin rtol = 1e-6
-    @test Tv_spin_impl ≈ T_spin rtol = 1e-6
-
-    #test for #382: pure spinodal at low pressures
-    model2 = PCSAFT("carbon dioxide")
-    Tc,Pc,Vc = (310.27679925044134, 8.06391600653306e6, 9.976420206333288e-5)
-    T = LinRange(Tc-70,Tc-0.1,50)
-    psl = first.(spinodal_pressure.(model2,T,phase = :l))
-    psv = first.(spinodal_pressure.(model2,T,phase = :v))
-    psat = first.(saturation_pressure.(model2,T))
-    @test all(psl .< psat)
-    @test all(psat .< psv)
-    @test issorted(psl)
-    @test issorted(psv)
-end
-
 @testset "supercritical lines" begin
     model = PR("methane")
     T_initial = 200.0