From d66469b83bccbbb153f232e7f8d63facd526c33c Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Tue, 21 Sep 2021 16:20:43 +0200 Subject: [PATCH 01/22] Update: version --- Combustion_Toolbox.m | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Combustion_Toolbox.m b/Combustion_Toolbox.m index dfd7bed0..d56ccfac 100644 --- a/Combustion_Toolbox.m +++ b/Combustion_Toolbox.m @@ -1,5 +1,5 @@ %{ -COMBUSTION TOOLBOX @v0.3.3 +COMBUSTION TOOLBOX @v0.3.4-beta Type of problems: * TP ------> Equilibrium composition at defined T and p @@ -19,7 +19,7 @@ PhD Candidate - Group Fluid Mechanics Universidad Carlos III de Madrid -Last update Fri Sep 20 16:40:00 2021 +Last update Fri Sep 21 2021 ---------------------------------------------------------------------- %} From 7c6b604b0eeea67b9318f5b12ea6f4281581db17 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Tue, 21 Sep 2021 17:34:40 +0200 Subject: [PATCH 02/22] Update: consider electron as a species (plasmas) --- Settings/self/App/ContainedElements.m | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Settings/self/App/ContainedElements.m b/Settings/self/App/ContainedElements.m index 9afbdb0c..7b16236b 100644 --- a/Settings/self/App/ContainedElements.m +++ b/Settings/self/App/ContainedElements.m @@ -12,7 +12,7 @@ [idx0,idxf] = regexp(Species,"minus"); Species(idx0:idxf) = ' '; [idx0,idxf] = regexp(Species,"plus"); Species(idx0:idxf) = ' '; - idx = find([(Species>='A' & Species<='Z'), true]); + idx = find([(Species>='A' & Species<='Z') | (Species=='e'), true]); lgt = diff(idx); Tmp{k,1} = strtrim(mat2cell(Species, 1, lgt)); end From 57acb42707042d2463fdf3e45d2b09c24826af62 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Tue, 21 Sep 2021 17:35:08 +0200 Subject: [PATCH 03/22] Update: consider electron as a species --- NASA_database/GenerateDatabase.m | 14 ++++++++++---- NASA_database/set_elements.m | 3 ++- 2 files changed, 12 insertions(+), 5 deletions(-) diff --git a/NASA_database/GenerateDatabase.m b/NASA_database/GenerateDatabase.m index 2d7aa0da..25c4783f 100644 --- a/NASA_database/GenerateDatabase.m +++ b/NASA_database/GenerateDatabase.m @@ -14,7 +14,7 @@ function strThProp = get_Database(strMaster) %%% gri30-x.cti except 'CH2(s)' + others -SpeciesList = {'H2', 'H', 'O', 'O2', 'O3', 'OH', 'H2O', 'HO2', 'H2O2', 'C',... +SpeciesList = {'eminus', 'H2', 'H', 'O', 'O2', 'O3', 'OH', 'H2O', 'HO2', 'H2O2', 'C',... 'CH', 'CH2', 'CH3', 'CH4', 'CO', 'CO2', 'HCO',... 'CH2OH', 'CH3O', 'CH3OH', 'C2H', 'C2H4',... 'C2H5', 'C2H6', 'HCCO', 'N', 'NH', 'NH2', 'NH3',... @@ -109,9 +109,15 @@ cv_vector = []; g0_vector = []; - Tmin = max(tRange{1}(1),200); - Tmax = min(tRange{ctTInt}(2),20000); - for T = [linspace(Tmin,298.15,10), linspace(350,Tmax,100)] + Tmin = max(tRange{1}(1), 200); + Tmax = min(tRange{ctTInt}(2), 20000); + if abs(Tmin - 298.15) < 1e4 + Trange1 = 298.15; + else + Trange1 = linspace(Tmin, 298.15, 10); + end + Trange2 = linspace(350, Tmax, 100); + for T = [Trange1, Trange2] [txFormula, mm, Cp0, Cv0, Hf0, H0, Ef0, E0, S0, DfG0] = SpeciesThermProp(strMaster,SpeciesList{i},T,'molar',0); T_vector = [ T_vector; T ]; DhT_vector = [DhT_vector; H0-Hf0]; diff --git a/NASA_database/set_elements.m b/NASA_database/set_elements.m index 2c9b9136..d5367c90 100644 --- a/NASA_database/set_elements.m +++ b/NASA_database/set_elements.m @@ -117,6 +117,7 @@ 'Mc'; % 115 'Lv'; % 116 'Ts'; % 117 -'Og'}; % 118 +'Og'; % 118 +'e'}; % 119 % Electron NE = numel(Elements); \ No newline at end of file From edcfec4084429a830492b9700fa0c079a9d60ea5 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Tue, 21 Sep 2021 17:45:58 +0200 Subject: [PATCH 04/22] Update: include electron as a species --- NASA_database/set_elements.m | 2 +- Settings/self/App/ContainedElements.m | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/NASA_database/set_elements.m b/NASA_database/set_elements.m index d5367c90..8e9865a4 100644 --- a/NASA_database/set_elements.m +++ b/NASA_database/set_elements.m @@ -118,6 +118,6 @@ 'Lv'; % 116 'Ts'; % 117 'Og'; % 118 -'e'}; % 119 % Electron +'E'}; % 119 % Electron NE = numel(Elements); \ No newline at end of file diff --git a/Settings/self/App/ContainedElements.m b/Settings/self/App/ContainedElements.m index 7b16236b..6335bf05 100644 --- a/Settings/self/App/ContainedElements.m +++ b/Settings/self/App/ContainedElements.m @@ -7,12 +7,13 @@ Species(strfind(Species,'TL')+1)='l'; Species(strfind(Species,'FL')+1)='l'; % ----------------------------------------------- + Species(strfind(Species,'eminus')) = 'E'; Species(Species>='0' & Species<='9') = ' '; [idx0,idxf] = regexp(Species,"minus"); Species(idx0:idxf) = ' '; [idx0,idxf] = regexp(Species,"plus"); Species(idx0:idxf) = ' '; - idx = find([(Species>='A' & Species<='Z') | (Species=='e'), true]); + idx = find([(Species>='A' & Species<='Z'), true]); lgt = diff(idx); Tmp{k,1} = strtrim(mat2cell(Species, 1, lgt)); end From 22b42dd5b4b29928232d8255ebe7816c6dcd89c9 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Tue, 21 Sep 2021 17:53:14 +0200 Subject: [PATCH 05/22] Update: include index element 'electron' --- Settings/self/App/ContainedElements.m | 1 + Settings/self/Elements/Elements.m | 1 + 2 files changed, 2 insertions(+) diff --git a/Settings/self/App/ContainedElements.m b/Settings/self/App/ContainedElements.m index 6335bf05..a668ccde 100644 --- a/Settings/self/App/ContainedElements.m +++ b/Settings/self/App/ContainedElements.m @@ -30,4 +30,5 @@ self.E.ind_H = find(strcmp(self.E.elements,'H')); self.E.ind_O = find(strcmp(self.E.elements,'O')); self.E.ind_N = find(strcmp(self.E.elements,'N')); + self.E.ind_E = find(strcmp(self.E.elements,'E')); end \ No newline at end of file diff --git a/Settings/self/Elements/Elements.m b/Settings/self/Elements/Elements.m index fa91fb2d..836d623e 100644 --- a/Settings/self/Elements/Elements.m +++ b/Settings/self/Elements/Elements.m @@ -6,4 +6,5 @@ self.ind_H = []; self.ind_O = []; self.ind_N = []; + self.ind_E = []; % Electrons end \ No newline at end of file From fd105fe2d9abd8742c1029b2933b7fe06dd8d6ac Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Tue, 21 Sep 2021 18:01:39 +0200 Subject: [PATCH 06/22] Test: ionization --- NASA_database/GenerateDatabase.m | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/NASA_database/GenerateDatabase.m b/NASA_database/GenerateDatabase.m index 25c4783f..a003ddaf 100644 --- a/NASA_database/GenerateDatabase.m +++ b/NASA_database/GenerateDatabase.m @@ -14,7 +14,7 @@ function strThProp = get_Database(strMaster) %%% gri30-x.cti except 'CH2(s)' + others -SpeciesList = {'eminus', 'H2', 'H', 'O', 'O2', 'O3', 'OH', 'H2O', 'HO2', 'H2O2', 'C',... +SpeciesList = {'H2', 'H', 'O', 'O2', 'O3', 'OH', 'H2O', 'HO2', 'H2O2', 'C',... 'CH', 'CH2', 'CH3', 'CH4', 'CO', 'CO2', 'HCO',... 'CH2OH', 'CH3O', 'CH3OH', 'C2H', 'C2H4',... 'C2H5', 'C2H6', 'HCCO', 'N', 'NH', 'NH2', 'NH3',... @@ -22,6 +22,10 @@ 'NCO', 'N2', 'N3', 'Ar', 'C3H8','C2','C2H2_acetylene','C6H6',... 'C8H18_isooctane','C2H5OH','He','Cbgrb'}; +SpeciesList = {'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3', ... + 'eminus', 'Arplus', 'Nplus', 'Nplus', 'NOplus', 'NO2minus', 'NO3minus', 'N2plus', 'N2minus', 'N2Oplus', ... + 'Oplus', 'Ominus', 'O2plus', 'O2minus'}; + % NASA *: CH4 + 2O2 + 7.52N2 % SpeciesList = {'C','CN','CO2','H','O2','CH','C3','C5','NH','O','CO',... % 'C2','C4','H2','N','NO','N2','OH','CH4','H2O','He','Ar','Cbgrb'}; From b3bf59102f584975f2e8eb269c0c11b1ef6d89a2 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Tue, 21 Sep 2021 18:02:37 +0200 Subject: [PATCH 07/22] Update: fixed bug same sample points --- NASA_database/check_database.m | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/NASA_database/check_database.m b/NASA_database/check_database.m index 4c66c522..a6f3710c 100644 --- a/NASA_database/check_database.m +++ b/NASA_database/check_database.m @@ -44,9 +44,15 @@ cv_vector = []; g0_vector = []; - Tmin = max(tRange{1}(1),200); - Tmax = min(tRange{ctTInt}(2),20000); - for T = [linspace(Tmin,298.15,10), linspace(350,Tmax,100)] + Tmin = max(tRange{1}(1), 200); + Tmax = min(tRange{ctTInt}(2), 20000); + if abs(Tmin - 298.15) < 1e4 + Trange1 = 298.15; + else + Trange1 = linspace(Tmin, 298.15, 10); + end + Trange2 = linspace(350, Tmax, 100); + for T = [Trange1, Trange2] [txFormula, mm, Cp0, Cv0, Hf0, H0, Ef0, E0, S0, DfG0] = SpeciesThermProp(strMaster, S.LS{i},T,'molar',0); T_vector = [ T_vector; T ]; DhT_vector = [DhT_vector; H0-Hf0]; @@ -119,6 +125,7 @@ Species(strfind(Species,'TL')+1)='l'; Species(strfind(Species,'FL')+1)='l'; % ----------------------------------------------- + Species(strfind(Species,'eminus')) = 'E'; Species(Species>='0' & Species<='9') = ' '; [idx0,idxf] = regexp(Species,"minus"); Species(idx0:idxf) = ' '; From e5fe4f6c2afc1933e3d93029503bbc8973e9577c Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Tue, 21 Sep 2021 21:56:08 +0200 Subject: [PATCH 08/22] Add: ionization of species --- Solver/Chemical Equilibrium/equilibrium.m | 80 ++++++++++++++++++----- 1 file changed, 64 insertions(+), 16 deletions(-) diff --git a/Solver/Chemical Equilibrium/equilibrium.m b/Solver/Chemical Equilibrium/equilibrium.m index ebdceb8b..306b3771 100644 --- a/Solver/Chemical Equilibrium/equilibrium.m +++ b/Solver/Chemical Equilibrium/equilibrium.m @@ -2,6 +2,7 @@ % Generalized Gibbs minimization method % Abbreviations --------------------- +E = app.E; S = app.S; C = app.C; TN = app.TN; @@ -21,14 +22,21 @@ itMax = 50 + round(S.NS/2); SIZE = -log(TN.tolN); STOP = 1.; - +STOP_ions = 1.; +flag_ions_first = true; % Find indeces of the species/elements that we have to remove from the stoichiometric matrix A0 % for the sum of elements whose value is <= tolN +flag_ions = contains(S.LS, 'minus') | contains(S.LS, 'plus'); +aux = NatomE; +if any(flag_ions) + NatomE(E.ind_E) = 1; % Fictitious value +end ind_A0_E0 = remove_elements(NatomE, A0, TN.tolN); +NatomE = aux; % List of indices with nonzero values -[temp_ind_nswt, temp_ind_swt, temp_ind_E, temp_NE] = temp_values(S, NatomE, TN.tolN); +[temp_ind_nswt, temp_ind_swt, flag_ions, temp_ind_E, temp_NE] = temp_values(E.ind_E, S, NatomE, TN.tolN); % Update temp values -[temp_ind, temp_ind_swt, temp_ind_nswt, temp_NS] = update_temp(N0, N0(ind_A0_E0, 1), ind_A0_E0, temp_ind_swt, temp_ind_nswt, TN.tolN, SIZE); +[temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, N0(ind_A0_E0, 1), ind_A0_E0, temp_ind_swt, temp_ind_nswt, flag_ions, TN.tolN, SIZE); temp_NS0 = temp_NS + 1; % Initialize species vector N0 N0(temp_ind, 1) = 0.1/temp_NS; @@ -40,29 +48,40 @@ A22 = zeros(temp_NE + 1); A0_T = A0'; -while STOP > TN.tolN && it < itMax +while (STOP > TN.tolN || STOP_ions > TN.tol_pi_e) && it < itMax it = it + 1; % Gibbs free energy G0RT(temp_ind_nswt) = g0(temp_ind_nswt) / R0TP + log(N0(temp_ind_nswt, 1) / NP) + log(pP); % Construction of matrix A A = update_matrix_A(A0_T, A1, A22, N0, NP, temp_ind, temp_ind_E); % Construction of vector b - b = update_vector_b(A0, N0, NP, NatomE, temp_ind, temp_ind_E, temp_ind_nswt, G0RT); + b = update_vector_b(A0, N0, NP, NatomE, E.ind_E, flag_ions, temp_ind, temp_ind_E, temp_ind_nswt, G0RT); % Solve of the linear system A*x = b x = A\b; - % Calculate correction factor + % Compute correction factor lambda = relax_factor(NP, N0(temp_ind, 1), x(1:temp_NS), x(end), SIZE); + % Compute and apply correction of the Lagrangian multiplier for ions divided by RT + lambda_ions = ions_factor(N0, A0, temp_ind_nswt, E.ind_E, flag_ions); % Apply correction + if any(flag_ions) && flag_ions_first + N0_wions = log(N0(temp_ind_nswt(flag_ions), 1)) + A0(temp_ind_nswt(flag_ions), E.ind_E) * lambda_ions; + end N0(temp_ind, 1) = log(N0(temp_ind, 1)) + lambda * x(1:temp_NS); + if any(flag_ions) + if abs(lambda_ions) > TN.tol_pi_e && flag_ions_first + N0(temp_ind_nswt(flag_ions), 1) = N0_wions; + flag_ions_first = false; + end + end NP_log = log(NP) + lambda * x(end); % Apply antilog [N0, NP] = apply_antilog(N0, NP_log, temp_ind); % Update temp values in order to remove species with moles < tolerance - [temp_ind, temp_ind_swt, temp_ind_nswt, temp_NS] = update_temp(N0, N0(temp_ind, 1), temp_ind, temp_ind_swt, temp_ind_nswt, NP, SIZE); + [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, N0(temp_ind, 1), temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE); % Update matrix A [A1, temp_NS0] = update_matrix_A1(A0, A1, temp_NS, temp_NS0, temp_ind, temp_ind_E); % Compute STOP criteria - STOP = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS)); + [STOP, STOP_ions] = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS), lambda_ions, flag_ions, flag_ions_first); end % N0(N0(:, 1) < TN.tolN, 1) = 0; end @@ -91,23 +110,33 @@ ind_A0_E0 = find_ind_Matrix(A0, bool_E0); end -function [temp_ind_nswt, temp_ind_swt, temp_ind_E, temp_NE] = temp_values(S, NatomE, tol) +function [temp_ind_nswt, temp_ind_swt, flag_ions, temp_ind_E, temp_NE] = temp_values(ind_E, S, NatomE, tol) % List of indices with nonzero values and lengths + flag_ions = contains(S.LS, 'minus') | contains(S.LS, 'plus'); + if any(flag_ions) + NatomE(ind_E) = 1; % Fictitious value + end + temp_ind_E = find(NatomE > tol); temp_ind_nswt = S.ind_nswt; temp_ind_swt = S.ind_swt; temp_NE = length(temp_ind_E); end -function [ls1, ls2] = remove_item(N0, n, ind, ls1, ls2, NP, SIZE) +function [temp_ind_swt, temp_ind_nswt, flag_ions] = remove_item(N0, n, ind, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) % Remove species from the computed indeces list of gaseous and condensed % species and append the indeces of species that we have to remove for i=1:length(n) if log(n(i)/NP) < -SIZE if N0(ind(i), 2) - ls1(ls1==ind(i)) = []; + temp_ind_swt(temp_ind_swt==ind(i)) = []; else - ls2(ls2==ind(i)) = []; + temp_ind_nswt(temp_ind_nswt==ind(i)) = []; + try + flag_ions(ind(i)) = []; + catch + continue + end end end end @@ -120,9 +149,9 @@ % ls2(ind2) = []; end -function [temp_ind, temp_ind_swt, temp_ind_nswt, temp_NS] = update_temp(N0, zip1, zip2, ls1, ls2, NP, SIZE) +function [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) % Update temp items - [temp_ind_swt, temp_ind_nswt] = remove_item(N0, zip1, zip2, ls1, ls2, NP, SIZE); + [temp_ind_swt, temp_ind_nswt, flag_ions] = remove_item(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE); temp_ind = [temp_ind_nswt, temp_ind_swt]; temp_NS = length(temp_ind); end @@ -148,9 +177,12 @@ A = [A1; A2]; end -function b = update_vector_b(A0, N0, NP, NatomE, temp_ind, temp_ind_E, temp_ind_nswt, G0RT) +function b = update_vector_b(A0, N0, NP, NatomE, ind_E, flag_ions, temp_ind, temp_ind_E, temp_ind_nswt, G0RT) % Update coefficient vector b bi_0 = (NatomE(temp_ind_E) - N0(temp_ind, 1)' * A0(temp_ind, temp_ind_E))'; + if any(flag_ions) + bi_0(ind_E) = 0; + end NP_0 = NP - sum(N0(temp_ind_nswt, 1)); b = [-G0RT(temp_ind); bi_0; NP_0]; end @@ -164,14 +196,30 @@ relax = min(1, min(lambda)); end +function relax = ions_factor(N0, A0, temp_ind_nswt, ind_E, flag_ions) + if any(flag_ions) + relax = -sum(A0(temp_ind_nswt, ind_E) .* N0(temp_ind_nswt, 1))/ ... + sum(A0(temp_ind_nswt, ind_E).^2 .* N0(temp_ind_nswt, 1)); + else + relax = []; + end +end + function [N0, NP] = apply_antilog(N0, NP_log, temp_ind) N0(temp_ind, 1) = exp(N0(temp_ind, 1)); NP = exp(NP_log); end -function DeltaN = compute_STOP(NP_0, NP, DeltaNP, zip1, zip2) +function [DeltaN, Delta_ions] = compute_STOP(NP_0, NP, DeltaNP, zip1, zip2, lambda_ions, flag_ions, flag_ions_first) DeltaN1 = max(max(zip1 .* abs(zip2) / NP)); DeltaN3 = NP_0 * abs(DeltaNP) / NP; % Deltab = [abs(bi - sum(N0[:, 0] * A0[:, i])) for i, bi in enumerate(x[S.NS:-1]) if bi > 1e-6] DeltaN = max(DeltaN1, DeltaN3); + if flag_ions_first + Delta_ions = 0; + elseif any(flag_ions) + Delta_ions = abs(lambda_ions); + else + Delta_ions = 0; + end end \ No newline at end of file From 9901c011c7a54cba0651bdca1b1eb16a9ca5eec7 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Tue, 21 Sep 2021 21:56:33 +0200 Subject: [PATCH 09/22] Add: ionization of species --- Combustion_Toolbox.m | 20 +- NASA_database/GenerateDatabase.m | 24 +- NASA_database/check_database.m | 1 + .../TunningProperties/TunningProperties.m | 1 + Solver/Chemical Equilibrium/equilibrium.asv | 225 ++++++++++++++++++ 5 files changed, 253 insertions(+), 18 deletions(-) create mode 100644 Solver/Chemical Equilibrium/equilibrium.asv diff --git a/Combustion_Toolbox.m b/Combustion_Toolbox.m index d56ccfac..db9023f6 100644 --- a/Combustion_Toolbox.m +++ b/Combustion_Toolbox.m @@ -28,11 +28,15 @@ %% INITIALIZE % app = App('Soot formation'); % app = App('HC/02/N2'); -app = App('HC/02/N2 extended'); +% app = App('HC/02/N2 extended'); % app = App('HC/02/N2 rich'); % app = App('Ideal_air'); % app = App('Hydrogen'); -% app = App({'F2', 'F'}); +% app = App({'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3', ... +% 'eminus', 'Nplus', 'Nplus', 'NOplus', 'NO2minus', 'NO3minus', 'N2plus', 'N2minus', 'N2Oplus', ... +% 'Oplus', 'Ominus', 'O2plus', 'O2minus'}); +% app = App({'N2', 'N', 'N3', 'eminus', 'N2plus', 'N2minus', 'Nplus', 'Nplus'}); + app = App({'N2', 'N', 'N3'}); %% PROBLEM CONDITIONS app.PD.TR.value = 300; app.PD.pR.value = 1.01325; @@ -66,12 +70,12 @@ app.PD.vP_vR.value = 0.5:0.01:2; app.PD.phi.value = 1*ones(1,length(app.PD.vP_vR.value)); case 'SHOCK_I' % * SHOCK_I: CALCULATE PLANAR INCIDENT SHOCK WAVE app.PD.ProblemType = 'SHOCK_I'; -% u1 = logspace(2, 5, 500); -% u1 = u1(u1<20000); u1 = u1(u1>=360); + u1 = logspace(2, 5, 500); + u1 = u1(u1<9000); u1 = u1(u1>=360); % u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579,8111,10000,12328]; % u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579]; - u1 = linspace(360, 9000, 1000); -% u1 = 2000; +% u1 = linspace(360, 9000, 1000); +% u1 = 9000; app.PD.u1.value = u1; app.PD.phi.value = ones(1,length(app.PD.u1.value)); case 'SHOCK_R' % * SHOCK_R: CALCULATE PLANAR POST-REFLECTED SHOCK STATE app.PD.ProblemType = 'SHOCK_R'; @@ -90,10 +94,10 @@ tic for i=app.C.l_phi:-1:1 %% DEFINE FUEL -app.PD.S_Fuel = {'CH4'}; app.PD.N_Fuel = 1; +% app.PD.S_Fuel = {'CH4'}; app.PD.N_Fuel = 1; app = Define_F(app); %% DEFINE OXIDIZER -app.PD.S_Oxidizer = {'O2'}; app.PD.N_Oxidizer = app.PD.phi_t/app.PD.phi.value(i); +% app.PD.S_Oxidizer = {'O2'}; app.PD.N_Oxidizer = app.PD.phi_t/app.PD.phi.value(i); app = Define_O(app); %% DEFINE DILUENTS/INERTS app.PD.proportion_N2_O2 = 79/21; diff --git a/NASA_database/GenerateDatabase.m b/NASA_database/GenerateDatabase.m index a003ddaf..77f75a25 100644 --- a/NASA_database/GenerateDatabase.m +++ b/NASA_database/GenerateDatabase.m @@ -14,17 +14,21 @@ function strThProp = get_Database(strMaster) %%% gri30-x.cti except 'CH2(s)' + others -SpeciesList = {'H2', 'H', 'O', 'O2', 'O3', 'OH', 'H2O', 'HO2', 'H2O2', 'C',... - 'CH', 'CH2', 'CH3', 'CH4', 'CO', 'CO2', 'HCO',... - 'CH2OH', 'CH3O', 'CH3OH', 'C2H', 'C2H4',... - 'C2H5', 'C2H6', 'HCCO', 'N', 'NH', 'NH2', 'NH3',... - 'NO', 'NO2', 'NO3', 'N2O', 'N2O3', 'N2O4', 'HNO', 'CN', 'HCN',... - 'NCO', 'N2', 'N3', 'Ar', 'C3H8','C2','C2H2_acetylene','C6H6',... - 'C8H18_isooctane','C2H5OH','He','Cbgrb'}; +% SpeciesList = {'H2', 'H', 'O', 'O2', 'O3', 'OH', 'H2O', 'HO2', 'H2O2', 'C',... +% 'CH', 'CH2', 'CH3', 'CH4', 'CO', 'CO2', 'HCO',... +% 'CH2OH', 'CH3O', 'CH3OH', 'C2H', 'C2H4',... +% 'C2H5', 'C2H6', 'HCCO', 'N', 'NH', 'NH2', 'NH3',... +% 'NO', 'NO2', 'NO3', 'N2O', 'N2O3', 'N2O4', 'HNO', 'CN', 'HCN',... +% 'NCO', 'N2', 'N3', 'Ar', 'C3H8','C2','C2H2_acetylene','C6H6',... +% 'C8H18_isooctane','C2H5OH','He','Cbgrb'}; -SpeciesList = {'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3', ... - 'eminus', 'Arplus', 'Nplus', 'Nplus', 'NOplus', 'NO2minus', 'NO3minus', 'N2plus', 'N2minus', 'N2Oplus', ... - 'Oplus', 'Ominus', 'O2plus', 'O2minus'}; +% SpeciesList = {'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3', ... +% 'eminus', 'Arplus', 'Nplus', 'Nplus', 'NOplus', 'NO2minus', 'NO3minus', 'N2plus', 'N2minus', 'N2Oplus', ... +% 'Oplus', 'Ominus', 'O2plus', 'O2minus'}; + +SpeciesList = {'N2', 'N', 'N3', 'eminus', 'N2plus', 'N2minus', 'Nplus', 'Nplus'}; + +% SpeciesList = {'O2','N2','eminus', 'Oplus', 'Ominus'}; % NASA *: CH4 + 2O2 + 7.52N2 % SpeciesList = {'C','CN','CO2','H','O2','CH','C3','C5','NH','O','CO',... diff --git a/NASA_database/check_database.m b/NASA_database/check_database.m index a6f3710c..7499d3ee 100644 --- a/NASA_database/check_database.m +++ b/NASA_database/check_database.m @@ -151,6 +151,7 @@ E.ind_N = find(strcmp(E.elements,'N')); E.ind_He = find(strcmp(E.elements,'He')); E.ind_Ar = find(strcmp(E.elements,'Ar')); + E.ind_E = find(strcmp(E.elements,'E')); % Element_matrix for i=S.NS:-1:l_n_pass txFormula = strThProp.(S.LS_DB{i,1}).txFormula; diff --git a/Settings/self/TunningProperties/TunningProperties.m b/Settings/self/TunningProperties/TunningProperties.m index 056297b0..2de07567 100644 --- a/Settings/self/TunningProperties/TunningProperties.m +++ b/Settings/self/TunningProperties/TunningProperties.m @@ -12,4 +12,5 @@ self.root_method = @steff; % Method for root finding self.tol_shocks = 5e-5; % Tolerance of shocks routines self.volumeBoundRation = 5; % Initial guess ratio shocks + self.tol_pi_e = 1e-4; % Tolerance of the Lagrangian multiplier for ions divided by RT end \ No newline at end of file diff --git a/Solver/Chemical Equilibrium/equilibrium.asv b/Solver/Chemical Equilibrium/equilibrium.asv new file mode 100644 index 00000000..39550435 --- /dev/null +++ b/Solver/Chemical Equilibrium/equilibrium.asv @@ -0,0 +1,225 @@ +function [N0, STOP] = equilibrium(app, pP, TP, strR) +% Generalized Gibbs minimization method + +% Abbreviations --------------------- +E = app.E; +S = app.S; +C = app.C; +TN = app.TN; +% ----------------------------------- + +N0 = C.N0.value; +A0 = C.A0.value; +R0TP = C.R0 * TP; % [J/(mol)] +% Initialization +% NatomE = N_CC(:,1)' * A0; +NatomE = strR.NatomE; +NP_0 = 0.1; +NP = NP_0; + +it = 0; +% itMax = 500; +itMax = 50 + round(S.NS/2); +SIZE = -log(TN.tolN); +STOP = 1.; +STOP_ions = 1.; +flag_ions_first = true; +% Find indeces of the species/elements that we have to remove from the stoichiometric matrix A0 +% for the sum of elements whose value is <= tolN +flag_ions = contains(S.LS, 'minus') | contains(S.LS, 'plus'); +aux = NatomE; +if any(flag_ions) + NatomE(E.ind_E) = 1; % Fictitious value +end +ind_A0_E0 = remove_elements(NatomE, A0, TN.tolN); +NatomE = aux; +% List of indices with nonzero values +[temp_ind_nswt, temp_ind_swt, flag_ions, temp_ind_E, temp_NE] = temp_values(E.ind_E, S, NatomE, TN.tolN); +% Update temp values +[temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, N0(ind_A0_E0, 1), ind_A0_E0, temp_ind_swt, temp_ind_nswt, flag_ions, TN.tolN, SIZE); +temp_NS0 = temp_NS + 1; +% Initialize species vector N0 +N0(temp_ind, 1) = 0.1/temp_NS; +% Dimensionless Standard Gibbs free energy +g0 = set_g0(S.LS, TP, app.strThProp); +G0RT = g0/R0TP; +% Construction of part of matrix A (complete) +[A1, temp_NS0] = update_matrix_A1(A0, [], temp_NS, temp_NS0, temp_ind, temp_ind_E); +A22 = zeros(temp_NE + 1); +A0_T = A0'; + +while (STOP > TN.tolN || STOP_ions > TN.tol_pi_e) && it < itMax + it = it + 1; + % Gibbs free energy + G0RT(temp_ind_nswt) = g0(temp_ind_nswt) / R0TP + log(N0(temp_ind_nswt, 1) / NP) + log(pP); + % Construction of matrix A + A = update_matrix_A(A0_T, A1, A22, N0, NP, temp_ind, temp_ind_E); + % Construction of vector b + b = update_vector_b(A0, N0, NP, NatomE, E.ind_E, flag_ions, temp_ind, temp_ind_E, temp_ind_nswt, G0RT); + % Solve of the linear system A*x = b + x = A\b; + % Compute correction factor + lambda = relax_factor(NP, N0(temp_ind, 1), x(1:temp_NS), x(end), SIZE); + % Compute and apply correction of the Lagrangian multiplier for ions divided by RT + lambda_ions = ions_factor(N0, A0, temp_ind_nswt, E.ind_E, flag_ions); + % Apply correction + if any(flag_ions) && flag_ions_first + N0_wions = log(N0(temp_ind_nswt(flag_ions), 1)) + A0(temp_ind_nswt(flag_ions), E.ind_E) * lambda_ions; + end + N0(temp_ind, 1) = log(N0(temp_ind, 1)) + lambda * x(1:temp_NS); + if any(flag_ions) + if abs(lambda_ions) > TN.tol_pi_e && flag_ions_first + N0(temp_ind_nswt(flag_ions), 1) = N0_wions; + flag_ions_first = false; + end + end + NP_log = log(NP) + lambda * x(end); + % Apply antilog + [N0, NP] = apply_antilog(N0, NP_log, temp_ind); + % Update temp values in order to remove species with moles < tolerance + [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, N0(temp_ind, 1), temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE); + % Update matrix A + [A1, temp_NS0] = update_matrix_A1(A0, A1, temp_NS, temp_NS0, temp_ind, temp_ind_E); + % Compute STOP criteria + [STOP, STOP_ions] = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS), lambda_ions, flag_ions, flag_ions_first); +end +% N0(N0(:, 1) < TN.tolN, 1) = 0; +end +% NESTED FUNCTIONS +function g0 = set_g0(ls, TP, strThProp) + for i=length(ls):-1:1 + species = ls{i}; + g0(i, 1) = species_g0(species, TP, strThProp) * 1e3; + end +end + +function ind_A = find_ind_Matrix(A, bool) + ls = find(bool>0); +% ind_A = zeros(1, length(ls)); + ind_A = []; + i = 1; + for ind = ls + ind_A = [ind_A, find(A(:, ind) > 0)']; + i = i + 1; + end +end + +function ind_A0_E0 = remove_elements(NatomE, A0, tol) + % Find zero sum elements + bool_E0 = NatomE <= tol; + ind_A0_E0 = find_ind_Matrix(A0, bool_E0); +end + +function [temp_ind_nswt, temp_ind_swt, flag_ions, temp_ind_E, temp_NE] = temp_values(ind_E, S, NatomE, tol) + % List of indices with nonzero values and lengths + flag_ions = contains(S.LS, 'minus') | contains(S.LS, 'plus'); + if any(flag_ions) + NatomE(ind_E) = 1; % Fictitious value + end + + temp_ind_E = find(NatomE > tol); + temp_ind_nswt = S.ind_nswt; + temp_ind_swt = S.ind_swt; + temp_NE = length(temp_ind_E); +end + +function [temp_ind_swt, temp_ind_nswt, flag_ions] = remove_item(N0, n, ind, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) + % Remove species from the computed indeces list of gaseous and condensed + % species and append the indeces of species that we have to remove + for i=1:length(n) + if log(n(i)/NP) < -SIZE + if N0(ind(i), 2) + temp_ind_swt(temp_ind_swt==ind(i)) = []; + else + temp_ind_nswt(temp_ind_nswt==ind(i)) = []; + try + flag_ions(ind(i)) = []; + catch + continue + end + end + end + end +% bool = log(zip1./NP) < -SIZE; +% bool1 = bool & N0(zip2, 2); +% bool2 = bool & ~N0(zip2, 2); +% ind1 = logical(sum(ls1(:)==zip2(bool1), 2)); if ~ind1, ind1=[]; end +% ind2 = logical(sum(ls2(:)==zip2(bool2), 2)); if ~ind2, ind2=[]; end +% ls1(ind1) = []; +% ls2(ind2) = []; +end + +function [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) + % Update temp items + [temp_ind_swt, temp_ind_nswt, flag_ions] = remove_item(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE); + temp_ind = [temp_ind_nswt, temp_ind_swt]; + temp_NS = length(temp_ind); +end +function [A1, temp_NS0] = update_matrix_A1(A0, A1, temp_NS, temp_NS0, temp_ind, temp_ind_E) + % Update stoichiometric submatrix A1 + if temp_NS < temp_NS0 + A11 = eye(temp_NS); + A12 = -[A0(temp_ind, temp_ind_E), ones(temp_NS, 1)]; + A1 = [A11, A12]; + temp_NS0 = temp_NS; + end +end +function A2 = update_matrix_A2(A0_T, A22, N0, NP, temp_ind, temp_ind_E) + % Update stoichiometric submatrix A2 + A21 = [N0(temp_ind, 1)' .* A0_T(temp_ind_E, temp_ind); N0(temp_ind, 1)']; + A22(end, end) = -NP; + A2 = [A21, A22]; +end + +function A = update_matrix_A(A0_T, A1, A22, N0, NP, temp_ind, temp_ind_E) + % Update stoichiometric matrix A + A2 = update_matrix_A2(A0_T, A22, N0, NP, temp_ind, temp_ind_E); + A = [A1; A2]; +end + +function b = update_vector_b(A0, N0, NP, NatomE, ind_E, flag_ions, temp_ind, temp_ind_E, temp_ind_nswt, G0RT) + % Update coefficient vector b + bi_0 = (NatomE(temp_ind_E) - N0(temp_ind, 1)' * A0(temp_ind, temp_ind_E))'; + if any(flag_ions) + bi_0(ind_E) = 0; + end + NP_0 = NP - sum(N0(temp_ind_nswt, 1)); + b = [-G0RT(temp_ind); bi_0; NP_0]; +end + +function relax = relax_factor(NP, n, n_log_new, DeltaNP, SIZE) + % Compute relaxation factor + bool = log(n)/log(NP) <= -SIZE & n_log_new >= 0; + lambda = ones(length(n), 1); + lambda(bool) = abs(-log(n(bool)/NP) - 9.2103404 ./ (n_log_new(bool) - DeltaNP)); + lambda(~bool) = min(2./max(5*abs(DeltaNP), abs(n_log_new(~bool))), exp(2)); + relax = min(1, min(lambda)); +end + +function relax = ions_factor(N0, A0, temp_ind_nswt, ind_E, flag_ions) + if any(flag_ions) + relax = -sum(A0(temp_ind_nswt, ind_E) .* N0(temp_ind_nswt, 1))/ ... + sum(A0(temp_ind_nswt, ind_E).^2 .* N0(temp_ind_nswt, 1)); + else + relax = []; + end +end + +function [N0, NP] = apply_antilog(N0, NP_log, temp_ind) + N0(temp_ind, 1) = exp(N0(temp_ind, 1)); + NP = exp(NP_log); +end + +function [DeltaN, Delta_ions] = compute_STOP(NP_0, NP, DeltaNP, zip1, zip2, lambda_ions, flag_ions, flag_ions_first) + DeltaN1 = max(max(zip1 .* abs(zip2) / NP)); + DeltaN3 = NP_0 * abs(DeltaNP) / NP; + % Deltab = [abs(bi - sum(N0[:, 0] * A0[:, i])) for i, bi in enumerate(x[S.NS:-1]) if bi > 1e-6] + DeltaN = max(DeltaN1, DeltaN3); + if flag_ions_first + Delta_ions = abs(lambda_ions); + elseif + any(flag_ions) + else + Delta_ions = 0; + end +end \ No newline at end of file From ec068d114e0a8e23cde078e1539fddb771bc02a1 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Tue, 21 Sep 2021 21:56:50 +0200 Subject: [PATCH 10/22] Add: ionization of species --- Databases/strThProp.mat | Bin 731242 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 Databases/strThProp.mat diff --git a/Databases/strThProp.mat 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+ [N, DeltaNP] = select_equilibrium(self, pP, TP, strR); % Compute thermodynamic derivates [dNi_T, dN_T] = equilibrium_dT(self, N, TP, strR); [dNi_p, dN_p] = equilibrium_dp(self, N, strR); self.dNi_T = dNi_T; self.dNi_P = dNi_p; self.dN_T = dN_T; self.dN_P = dN_p; - % Compute properties of all species + % Compute properties matrix P = SetSpecies(self, self.S.LS, N(:, 1), TP); + % Compute properties of final mixture + strP = compute_properties(self, strR, P, pP, TP, DeltaNP); +end +% NESTED FUNCTIONS +function pP = compute_pressure(self, strR, TP, N) + % Compute pressure of product mixture + pP = (N * TP * self.C.R0 / (strR.v/1e3)) / 1e5; +end +function [N, DeltaNP] = select_equilibrium(self, pP, TP, strR) + if self.PD.ionization + % Compute numer of moles without ionization + [N, DeltaNP] = equilibrium(self, pP, TP, strR); + else + % Compute numer of moles with ionization + [N, DeltaNP] = equilibrium_ions(self, pP, TP, strR); + end +end + +function strP = compute_properties(self, strR, P, pP, TP, DeltaNP) + % Compute properties of final mixture if strfind(self.PD.ProblemType, 'P') == 2 strP = ComputeProperties(self, P, pP, TP); else @@ -17,8 +37,4 @@ strP = ComputeProperties(self, P, pP, TP); end strP.error_moles = DeltaNP; -end - -function pP = compute_pressure(self, strR, TP, N) - pP = (N * TP * self.C.R0 / (strR.v/1e3)) / 1e5; end \ No newline at end of file diff --git a/Solver/Chemical Equilibrium/equilibrium.m b/Solver/Chemical Equilibrium/equilibrium.m index 306b3771..b0b7cab4 100644 --- a/Solver/Chemical Equilibrium/equilibrium.m +++ b/Solver/Chemical Equilibrium/equilibrium.m @@ -1,4 +1,4 @@ -function [N0, STOP] = equilibrium(app, pP, TP, strR) +function [N0, STOP] = equilibrium_ions(app, pP, TP, strR) % Generalized Gibbs minimization method % Abbreviations --------------------- diff --git a/Solver/Chemical Equilibrium/equilibrium_ions.m b/Solver/Chemical Equilibrium/equilibrium_ions.m new file mode 100644 index 00000000..b0b7cab4 --- /dev/null +++ b/Solver/Chemical Equilibrium/equilibrium_ions.m @@ -0,0 +1,225 @@ +function [N0, STOP] = equilibrium_ions(app, pP, TP, strR) +% Generalized Gibbs minimization method + +% Abbreviations --------------------- +E = app.E; +S = app.S; +C = app.C; +TN = app.TN; +% ----------------------------------- + +N0 = C.N0.value; +A0 = C.A0.value; +R0TP = C.R0 * TP; % [J/(mol)] +% Initialization +% NatomE = N_CC(:,1)' * A0; +NatomE = strR.NatomE; +NP_0 = 0.1; +NP = NP_0; + +it = 0; +% itMax = 500; +itMax = 50 + round(S.NS/2); +SIZE = -log(TN.tolN); +STOP = 1.; +STOP_ions = 1.; +flag_ions_first = true; +% Find indeces of the species/elements that we have to remove from the stoichiometric matrix A0 +% for the sum of elements whose value is <= tolN +flag_ions = contains(S.LS, 'minus') | contains(S.LS, 'plus'); +aux = NatomE; +if any(flag_ions) + NatomE(E.ind_E) = 1; % Fictitious value +end +ind_A0_E0 = remove_elements(NatomE, A0, TN.tolN); +NatomE = aux; +% List of indices with nonzero values +[temp_ind_nswt, temp_ind_swt, flag_ions, temp_ind_E, temp_NE] = temp_values(E.ind_E, S, NatomE, TN.tolN); +% Update temp values +[temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, N0(ind_A0_E0, 1), ind_A0_E0, temp_ind_swt, temp_ind_nswt, flag_ions, TN.tolN, SIZE); +temp_NS0 = temp_NS + 1; +% Initialize species vector N0 +N0(temp_ind, 1) = 0.1/temp_NS; +% Dimensionless Standard Gibbs free energy +g0 = set_g0(S.LS, TP, app.strThProp); +G0RT = g0/R0TP; +% Construction of part of matrix A (complete) +[A1, temp_NS0] = update_matrix_A1(A0, [], temp_NS, temp_NS0, temp_ind, temp_ind_E); +A22 = zeros(temp_NE + 1); +A0_T = A0'; + +while (STOP > TN.tolN || STOP_ions > TN.tol_pi_e) && it < itMax + it = it + 1; + % Gibbs free energy + G0RT(temp_ind_nswt) = g0(temp_ind_nswt) / R0TP + log(N0(temp_ind_nswt, 1) / NP) + log(pP); + % Construction of matrix A + A = update_matrix_A(A0_T, A1, A22, N0, NP, temp_ind, temp_ind_E); + % Construction of vector b + b = update_vector_b(A0, N0, NP, NatomE, E.ind_E, flag_ions, temp_ind, temp_ind_E, temp_ind_nswt, G0RT); + % Solve of the linear system A*x = b + x = A\b; + % Compute correction factor + lambda = relax_factor(NP, N0(temp_ind, 1), x(1:temp_NS), x(end), SIZE); + % Compute and apply correction of the Lagrangian multiplier for ions divided by RT + lambda_ions = ions_factor(N0, A0, temp_ind_nswt, E.ind_E, flag_ions); + % Apply correction + if any(flag_ions) && flag_ions_first + N0_wions = log(N0(temp_ind_nswt(flag_ions), 1)) + A0(temp_ind_nswt(flag_ions), E.ind_E) * lambda_ions; + end + N0(temp_ind, 1) = log(N0(temp_ind, 1)) + lambda * x(1:temp_NS); + if any(flag_ions) + if abs(lambda_ions) > TN.tol_pi_e && flag_ions_first + N0(temp_ind_nswt(flag_ions), 1) = N0_wions; + flag_ions_first = false; + end + end + NP_log = log(NP) + lambda * x(end); + % Apply antilog + [N0, NP] = apply_antilog(N0, NP_log, temp_ind); + % Update temp values in order to remove species with moles < tolerance + [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, N0(temp_ind, 1), temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE); + % Update matrix A + [A1, temp_NS0] = update_matrix_A1(A0, A1, temp_NS, temp_NS0, temp_ind, temp_ind_E); + % Compute STOP criteria + [STOP, STOP_ions] = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS), lambda_ions, flag_ions, flag_ions_first); +end +% N0(N0(:, 1) < TN.tolN, 1) = 0; +end +% NESTED FUNCTIONS +function g0 = set_g0(ls, TP, strThProp) + for i=length(ls):-1:1 + species = ls{i}; + g0(i, 1) = species_g0(species, TP, strThProp) * 1e3; + end +end + +function ind_A = find_ind_Matrix(A, bool) + ls = find(bool>0); +% ind_A = zeros(1, length(ls)); + ind_A = []; + i = 1; + for ind = ls + ind_A = [ind_A, find(A(:, ind) > 0)']; + i = i + 1; + end +end + +function ind_A0_E0 = remove_elements(NatomE, A0, tol) + % Find zero sum elements + bool_E0 = NatomE <= tol; + ind_A0_E0 = find_ind_Matrix(A0, bool_E0); +end + +function [temp_ind_nswt, temp_ind_swt, flag_ions, temp_ind_E, temp_NE] = temp_values(ind_E, S, NatomE, tol) + % List of indices with nonzero values and lengths + flag_ions = contains(S.LS, 'minus') | contains(S.LS, 'plus'); + if any(flag_ions) + NatomE(ind_E) = 1; % Fictitious value + end + + temp_ind_E = find(NatomE > tol); + temp_ind_nswt = S.ind_nswt; + temp_ind_swt = S.ind_swt; + temp_NE = length(temp_ind_E); +end + +function [temp_ind_swt, temp_ind_nswt, flag_ions] = remove_item(N0, n, ind, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) + % Remove species from the computed indeces list of gaseous and condensed + % species and append the indeces of species that we have to remove + for i=1:length(n) + if log(n(i)/NP) < -SIZE + if N0(ind(i), 2) + temp_ind_swt(temp_ind_swt==ind(i)) = []; + else + temp_ind_nswt(temp_ind_nswt==ind(i)) = []; + try + flag_ions(ind(i)) = []; + catch + continue + end + end + end + end +% bool = log(zip1./NP) < -SIZE; +% bool1 = bool & N0(zip2, 2); +% bool2 = bool & ~N0(zip2, 2); +% ind1 = logical(sum(ls1(:)==zip2(bool1), 2)); if ~ind1, ind1=[]; end +% ind2 = logical(sum(ls2(:)==zip2(bool2), 2)); if ~ind2, ind2=[]; end +% ls1(ind1) = []; +% ls2(ind2) = []; +end + +function [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) + % Update temp items + [temp_ind_swt, temp_ind_nswt, flag_ions] = remove_item(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE); + temp_ind = [temp_ind_nswt, temp_ind_swt]; + temp_NS = length(temp_ind); +end +function [A1, temp_NS0] = update_matrix_A1(A0, A1, temp_NS, temp_NS0, temp_ind, temp_ind_E) + % Update stoichiometric submatrix A1 + if temp_NS < temp_NS0 + A11 = eye(temp_NS); + A12 = -[A0(temp_ind, temp_ind_E), ones(temp_NS, 1)]; + A1 = [A11, A12]; + temp_NS0 = temp_NS; + end +end +function A2 = update_matrix_A2(A0_T, A22, N0, NP, temp_ind, temp_ind_E) + % Update stoichiometric submatrix A2 + A21 = [N0(temp_ind, 1)' .* A0_T(temp_ind_E, temp_ind); N0(temp_ind, 1)']; + A22(end, end) = -NP; + A2 = [A21, A22]; +end + +function A = update_matrix_A(A0_T, A1, A22, N0, NP, temp_ind, temp_ind_E) + % Update stoichiometric matrix A + A2 = update_matrix_A2(A0_T, A22, N0, NP, temp_ind, temp_ind_E); + A = [A1; A2]; +end + +function b = update_vector_b(A0, N0, NP, NatomE, ind_E, flag_ions, temp_ind, temp_ind_E, temp_ind_nswt, G0RT) + % Update coefficient vector b + bi_0 = (NatomE(temp_ind_E) - N0(temp_ind, 1)' * A0(temp_ind, temp_ind_E))'; + if any(flag_ions) + bi_0(ind_E) = 0; + end + NP_0 = NP - sum(N0(temp_ind_nswt, 1)); + b = [-G0RT(temp_ind); bi_0; NP_0]; +end + +function relax = relax_factor(NP, n, n_log_new, DeltaNP, SIZE) + % Compute relaxation factor + bool = log(n)/log(NP) <= -SIZE & n_log_new >= 0; + lambda = ones(length(n), 1); + lambda(bool) = abs(-log(n(bool)/NP) - 9.2103404 ./ (n_log_new(bool) - DeltaNP)); + lambda(~bool) = min(2./max(5*abs(DeltaNP), abs(n_log_new(~bool))), exp(2)); + relax = min(1, min(lambda)); +end + +function relax = ions_factor(N0, A0, temp_ind_nswt, ind_E, flag_ions) + if any(flag_ions) + relax = -sum(A0(temp_ind_nswt, ind_E) .* N0(temp_ind_nswt, 1))/ ... + sum(A0(temp_ind_nswt, ind_E).^2 .* N0(temp_ind_nswt, 1)); + else + relax = []; + end +end + +function [N0, NP] = apply_antilog(N0, NP_log, temp_ind) + N0(temp_ind, 1) = exp(N0(temp_ind, 1)); + NP = exp(NP_log); +end + +function [DeltaN, Delta_ions] = compute_STOP(NP_0, NP, DeltaNP, zip1, zip2, lambda_ions, flag_ions, flag_ions_first) + DeltaN1 = max(max(zip1 .* abs(zip2) / NP)); + DeltaN3 = NP_0 * abs(DeltaNP) / NP; + % Deltab = [abs(bi - sum(N0[:, 0] * A0[:, i])) for i, bi in enumerate(x[S.NS:-1]) if bi > 1e-6] + DeltaN = max(DeltaN1, DeltaN3); + if flag_ions_first + Delta_ions = 0; + elseif any(flag_ions) + Delta_ions = abs(lambda_ions); + else + Delta_ions = 0; + end +end \ No newline at end of file From 05df68152b162de5323beef50dab90aceae7bd9c Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Wed, 22 Sep 2021 08:49:08 +0200 Subject: [PATCH 12/22] Add: ionization --- .../ProblemDescription/ProblemDescription.m | 2 +- Settings/self/Species/ListSpecies.m | 4 + Solver/Chemical Equilibrium/equilibrate_T.m | 2 +- Solver/Chemical Equilibrium/equilibrium.m | 82 ++++--------------- .../{equilibrium.asv => equilibrium_ions.asv} | 10 +-- .../Chemical Equilibrium/equilibrium_ions.m | 21 ++--- 6 files changed, 35 insertions(+), 86 deletions(-) rename Solver/Chemical Equilibrium/{equilibrium.asv => equilibrium_ions.asv} (95%) diff --git a/Settings/self/ProblemDescription/ProblemDescription.m b/Settings/self/ProblemDescription/ProblemDescription.m index 77b4d9a5..05f3f743 100644 --- a/Settings/self/ProblemDescription/ProblemDescription.m +++ b/Settings/self/ProblemDescription/ProblemDescription.m @@ -35,5 +35,5 @@ self.N_Oxidizer = []; self.S_Inert = []; self.N_Inert = []; - self.solver = 'GIBBS'; + self.ionization = false; end \ No newline at end of file diff --git a/Settings/self/Species/ListSpecies.m b/Settings/self/Species/ListSpecies.m index eca3cf07..6984ccf1 100644 --- a/Settings/self/Species/ListSpecies.m +++ b/Settings/self/Species/ListSpecies.m @@ -79,4 +79,8 @@ app.S.LS = unique(app.S.LS, 'stable'); app.S.NS = length(app.S.LS); + +if any(contains(app.S.LS, 'minus')) || any(contains(app.S.LS, 'plus')) + app.PD.ionization = true; +end end \ No newline at end of file diff --git a/Solver/Chemical Equilibrium/equilibrate_T.m b/Solver/Chemical Equilibrium/equilibrate_T.m index cb498322..fb0763ad 100644 --- a/Solver/Chemical Equilibrium/equilibrate_T.m +++ b/Solver/Chemical Equilibrium/equilibrate_T.m @@ -18,7 +18,7 @@ end function [N, DeltaNP] = select_equilibrium(self, pP, TP, strR) - if self.PD.ionization + if ~self.PD.ionization % Compute numer of moles without ionization [N, DeltaNP] = equilibrium(self, pP, TP, strR); else diff --git a/Solver/Chemical Equilibrium/equilibrium.m b/Solver/Chemical Equilibrium/equilibrium.m index b0b7cab4..ebdceb8b 100644 --- a/Solver/Chemical Equilibrium/equilibrium.m +++ b/Solver/Chemical Equilibrium/equilibrium.m @@ -1,8 +1,7 @@ -function [N0, STOP] = equilibrium_ions(app, pP, TP, strR) +function [N0, STOP] = equilibrium(app, pP, TP, strR) % Generalized Gibbs minimization method % Abbreviations --------------------- -E = app.E; S = app.S; C = app.C; TN = app.TN; @@ -22,21 +21,14 @@ itMax = 50 + round(S.NS/2); SIZE = -log(TN.tolN); STOP = 1.; -STOP_ions = 1.; -flag_ions_first = true; + % Find indeces of the species/elements that we have to remove from the stoichiometric matrix A0 % for the sum of elements whose value is <= tolN -flag_ions = contains(S.LS, 'minus') | contains(S.LS, 'plus'); -aux = NatomE; -if any(flag_ions) - NatomE(E.ind_E) = 1; % Fictitious value -end ind_A0_E0 = remove_elements(NatomE, A0, TN.tolN); -NatomE = aux; % List of indices with nonzero values -[temp_ind_nswt, temp_ind_swt, flag_ions, temp_ind_E, temp_NE] = temp_values(E.ind_E, S, NatomE, TN.tolN); +[temp_ind_nswt, temp_ind_swt, temp_ind_E, temp_NE] = temp_values(S, NatomE, TN.tolN); % Update temp values -[temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, N0(ind_A0_E0, 1), ind_A0_E0, temp_ind_swt, temp_ind_nswt, flag_ions, TN.tolN, SIZE); +[temp_ind, temp_ind_swt, temp_ind_nswt, temp_NS] = update_temp(N0, N0(ind_A0_E0, 1), ind_A0_E0, temp_ind_swt, temp_ind_nswt, TN.tolN, SIZE); temp_NS0 = temp_NS + 1; % Initialize species vector N0 N0(temp_ind, 1) = 0.1/temp_NS; @@ -48,40 +40,29 @@ A22 = zeros(temp_NE + 1); A0_T = A0'; -while (STOP > TN.tolN || STOP_ions > TN.tol_pi_e) && it < itMax +while STOP > TN.tolN && it < itMax it = it + 1; % Gibbs free energy G0RT(temp_ind_nswt) = g0(temp_ind_nswt) / R0TP + log(N0(temp_ind_nswt, 1) / NP) + log(pP); % Construction of matrix A A = update_matrix_A(A0_T, A1, A22, N0, NP, temp_ind, temp_ind_E); % Construction of vector b - b = update_vector_b(A0, N0, NP, NatomE, E.ind_E, flag_ions, temp_ind, temp_ind_E, temp_ind_nswt, G0RT); + b = update_vector_b(A0, N0, NP, NatomE, temp_ind, temp_ind_E, temp_ind_nswt, G0RT); % Solve of the linear system A*x = b x = A\b; - % Compute correction factor + % Calculate correction factor lambda = relax_factor(NP, N0(temp_ind, 1), x(1:temp_NS), x(end), SIZE); - % Compute and apply correction of the Lagrangian multiplier for ions divided by RT - lambda_ions = ions_factor(N0, A0, temp_ind_nswt, E.ind_E, flag_ions); % Apply correction - if any(flag_ions) && flag_ions_first - N0_wions = log(N0(temp_ind_nswt(flag_ions), 1)) + A0(temp_ind_nswt(flag_ions), E.ind_E) * lambda_ions; - end N0(temp_ind, 1) = log(N0(temp_ind, 1)) + lambda * x(1:temp_NS); - if any(flag_ions) - if abs(lambda_ions) > TN.tol_pi_e && flag_ions_first - N0(temp_ind_nswt(flag_ions), 1) = N0_wions; - flag_ions_first = false; - end - end NP_log = log(NP) + lambda * x(end); % Apply antilog [N0, NP] = apply_antilog(N0, NP_log, temp_ind); % Update temp values in order to remove species with moles < tolerance - [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, N0(temp_ind, 1), temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE); + [temp_ind, temp_ind_swt, temp_ind_nswt, temp_NS] = update_temp(N0, N0(temp_ind, 1), temp_ind, temp_ind_swt, temp_ind_nswt, NP, SIZE); % Update matrix A [A1, temp_NS0] = update_matrix_A1(A0, A1, temp_NS, temp_NS0, temp_ind, temp_ind_E); % Compute STOP criteria - [STOP, STOP_ions] = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS), lambda_ions, flag_ions, flag_ions_first); + STOP = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS)); end % N0(N0(:, 1) < TN.tolN, 1) = 0; end @@ -110,33 +91,23 @@ ind_A0_E0 = find_ind_Matrix(A0, bool_E0); end -function [temp_ind_nswt, temp_ind_swt, flag_ions, temp_ind_E, temp_NE] = temp_values(ind_E, S, NatomE, tol) +function [temp_ind_nswt, temp_ind_swt, temp_ind_E, temp_NE] = temp_values(S, NatomE, tol) % List of indices with nonzero values and lengths - flag_ions = contains(S.LS, 'minus') | contains(S.LS, 'plus'); - if any(flag_ions) - NatomE(ind_E) = 1; % Fictitious value - end - temp_ind_E = find(NatomE > tol); temp_ind_nswt = S.ind_nswt; temp_ind_swt = S.ind_swt; temp_NE = length(temp_ind_E); end -function [temp_ind_swt, temp_ind_nswt, flag_ions] = remove_item(N0, n, ind, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) +function [ls1, ls2] = remove_item(N0, n, ind, ls1, ls2, NP, SIZE) % Remove species from the computed indeces list of gaseous and condensed % species and append the indeces of species that we have to remove for i=1:length(n) if log(n(i)/NP) < -SIZE if N0(ind(i), 2) - temp_ind_swt(temp_ind_swt==ind(i)) = []; + ls1(ls1==ind(i)) = []; else - temp_ind_nswt(temp_ind_nswt==ind(i)) = []; - try - flag_ions(ind(i)) = []; - catch - continue - end + ls2(ls2==ind(i)) = []; end end end @@ -149,9 +120,9 @@ % ls2(ind2) = []; end -function [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) +function [temp_ind, temp_ind_swt, temp_ind_nswt, temp_NS] = update_temp(N0, zip1, zip2, ls1, ls2, NP, SIZE) % Update temp items - [temp_ind_swt, temp_ind_nswt, flag_ions] = remove_item(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE); + [temp_ind_swt, temp_ind_nswt] = remove_item(N0, zip1, zip2, ls1, ls2, NP, SIZE); temp_ind = [temp_ind_nswt, temp_ind_swt]; temp_NS = length(temp_ind); end @@ -177,12 +148,9 @@ A = [A1; A2]; end -function b = update_vector_b(A0, N0, NP, NatomE, ind_E, flag_ions, temp_ind, temp_ind_E, temp_ind_nswt, G0RT) +function b = update_vector_b(A0, N0, NP, NatomE, temp_ind, temp_ind_E, temp_ind_nswt, G0RT) % Update coefficient vector b bi_0 = (NatomE(temp_ind_E) - N0(temp_ind, 1)' * A0(temp_ind, temp_ind_E))'; - if any(flag_ions) - bi_0(ind_E) = 0; - end NP_0 = NP - sum(N0(temp_ind_nswt, 1)); b = [-G0RT(temp_ind); bi_0; NP_0]; end @@ -196,30 +164,14 @@ relax = min(1, min(lambda)); end -function relax = ions_factor(N0, A0, temp_ind_nswt, ind_E, flag_ions) - if any(flag_ions) - relax = -sum(A0(temp_ind_nswt, ind_E) .* N0(temp_ind_nswt, 1))/ ... - sum(A0(temp_ind_nswt, ind_E).^2 .* N0(temp_ind_nswt, 1)); - else - relax = []; - end -end - function [N0, NP] = apply_antilog(N0, NP_log, temp_ind) N0(temp_ind, 1) = exp(N0(temp_ind, 1)); NP = exp(NP_log); end -function [DeltaN, Delta_ions] = compute_STOP(NP_0, NP, DeltaNP, zip1, zip2, lambda_ions, flag_ions, flag_ions_first) +function DeltaN = compute_STOP(NP_0, NP, DeltaNP, zip1, zip2) DeltaN1 = max(max(zip1 .* abs(zip2) / NP)); DeltaN3 = NP_0 * abs(DeltaNP) / NP; % Deltab = [abs(bi - sum(N0[:, 0] * A0[:, i])) for i, bi in enumerate(x[S.NS:-1]) if bi > 1e-6] DeltaN = max(DeltaN1, DeltaN3); - if flag_ions_first - Delta_ions = 0; - elseif any(flag_ions) - Delta_ions = abs(lambda_ions); - else - Delta_ions = 0; - end end \ No newline at end of file diff --git a/Solver/Chemical Equilibrium/equilibrium.asv b/Solver/Chemical Equilibrium/equilibrium_ions.asv similarity index 95% rename from Solver/Chemical Equilibrium/equilibrium.asv rename to Solver/Chemical Equilibrium/equilibrium_ions.asv index 39550435..42282710 100644 --- a/Solver/Chemical Equilibrium/equilibrium.asv +++ b/Solver/Chemical Equilibrium/equilibrium_ions.asv @@ -1,4 +1,4 @@ -function [N0, STOP] = equilibrium(app, pP, TP, strR) +function [N0, STOP] = equilibrium_ions(app, pP, TP, strR) % Generalized Gibbs minimization method % Abbreviations --------------------- @@ -81,7 +81,7 @@ while (STOP > TN.tolN || STOP_ions > TN.tol_pi_e) && it < itMax % Update matrix A [A1, temp_NS0] = update_matrix_A1(A0, A1, temp_NS, temp_NS0, temp_ind, temp_ind_E); % Compute STOP criteria - [STOP, STOP_ions] = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS), lambda_ions, flag_ions, flag_ions_first); + [STOP, STOP_ions] = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS), lambda_ions, flag_ions, flag_ions_first); end % N0(N0(:, 1) < TN.tolN, 1) = 0; end @@ -213,12 +213,12 @@ end function [DeltaN, Delta_ions] = compute_STOP(NP_0, NP, DeltaNP, zip1, zip2, lambda_ions, flag_ions, flag_ions_first) DeltaN1 = max(max(zip1 .* abs(zip2) / NP)); DeltaN3 = NP_0 * abs(DeltaNP) / NP; - % Deltab = [abs(bi - sum(N0[:, 0] * A0[:, i])) for i, bi in enumerate(x[S.NS:-1]) if bi > 1e-6] + DeltaN = [abs(bi - sum(N0[:, 0] * A0[:, i])) for i, bi in enumerate(x[S.NS:-1]) if bi > 1e-6] DeltaN = max(DeltaN1, DeltaN3); if flag_ions_first + Delta_ions = 0; + elseif any(flag_ions) Delta_ions = abs(lambda_ions); - elseif - any(flag_ions) else Delta_ions = 0; end diff --git a/Solver/Chemical Equilibrium/equilibrium_ions.m b/Solver/Chemical Equilibrium/equilibrium_ions.m index b0b7cab4..6b31283e 100644 --- a/Solver/Chemical Equilibrium/equilibrium_ions.m +++ b/Solver/Chemical Equilibrium/equilibrium_ions.m @@ -61,7 +61,7 @@ % Compute correction factor lambda = relax_factor(NP, N0(temp_ind, 1), x(1:temp_NS), x(end), SIZE); % Compute and apply correction of the Lagrangian multiplier for ions divided by RT - lambda_ions = ions_factor(N0, A0, temp_ind_nswt, E.ind_E, flag_ions); + [lambda_ions, DeltaN3] = ions_factor(N0, A0, temp_ind_nswt, E.ind_E, flag_ions); % Apply correction if any(flag_ions) && flag_ions_first N0_wions = log(N0(temp_ind_nswt(flag_ions), 1)) + A0(temp_ind_nswt(flag_ions), E.ind_E) * lambda_ions; @@ -81,7 +81,7 @@ % Update matrix A [A1, temp_NS0] = update_matrix_A1(A0, A1, temp_NS, temp_NS0, temp_ind, temp_ind_E); % Compute STOP criteria - [STOP, STOP_ions] = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS), lambda_ions, flag_ions, flag_ions_first); + [STOP, STOP_ions] = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS), lambda_ions, flag_ions, flag_ions_first, DeltaN3); end % N0(N0(:, 1) < TN.tolN, 1) = 0; end @@ -140,13 +140,6 @@ end end end -% bool = log(zip1./NP) < -SIZE; -% bool1 = bool & N0(zip2, 2); -% bool2 = bool & ~N0(zip2, 2); -% ind1 = logical(sum(ls1(:)==zip2(bool1), 2)); if ~ind1, ind1=[]; end -% ind2 = logical(sum(ls2(:)==zip2(bool2), 2)); if ~ind2, ind2=[]; end -% ls1(ind1) = []; -% ls2(ind2) = []; end function [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) @@ -196,10 +189,11 @@ relax = min(1, min(lambda)); end -function relax = ions_factor(N0, A0, temp_ind_nswt, ind_E, flag_ions) +function [relax, DeltaN3] = ions_factor(N0, A0, temp_ind_nswt, ind_E, flag_ions) if any(flag_ions) relax = -sum(A0(temp_ind_nswt, ind_E) .* N0(temp_ind_nswt, 1))/ ... sum(A0(temp_ind_nswt, ind_E).^2 .* N0(temp_ind_nswt, 1)); + DeltaN3 = abs(sum(N0(temp_ind_nswt, 1) .* A0(temp_ind_nswt, ind_E))); else relax = []; end @@ -210,11 +204,10 @@ NP = exp(NP_log); end -function [DeltaN, Delta_ions] = compute_STOP(NP_0, NP, DeltaNP, zip1, zip2, lambda_ions, flag_ions, flag_ions_first) +function [DeltaN, Delta_ions] = compute_STOP(NP_0, NP, DeltaNP, zip1, zip2, lambda_ions, flag_ions, flag_ions_first, DeltaN3) DeltaN1 = max(max(zip1 .* abs(zip2) / NP)); - DeltaN3 = NP_0 * abs(DeltaNP) / NP; - % Deltab = [abs(bi - sum(N0[:, 0] * A0[:, i])) for i, bi in enumerate(x[S.NS:-1]) if bi > 1e-6] - DeltaN = max(DeltaN1, DeltaN3); + DeltaN2 = NP_0 * abs(DeltaNP) / NP; + DeltaN = max(DeltaN1, max(DeltaN2, DeltaN3)); if flag_ions_first Delta_ions = 0; elseif any(flag_ions) From a77c74ea27c94aeeada5a2b7e1f4f4dfc537b1a6 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Wed, 22 Sep 2021 08:49:24 +0200 Subject: [PATCH 13/22] Update: misc --- .../{ => old}/SolveProblemDET.m | 0 .../{ => old}/SolveProblemDET_inloop.m | 378 ++++++++--------- .../{ => old}/SolveProblemSHOCK_Jouget_I.m | 382 +++++++++--------- .../Shocks and detonations/{ => old}/state.m | 0 4 files changed, 380 insertions(+), 380 deletions(-) rename Solver/Shocks and detonations/{ => old}/SolveProblemDET.m (100%) rename Solver/Shocks and detonations/{ => old}/SolveProblemDET_inloop.m (96%) rename Solver/Shocks and detonations/{ => old}/SolveProblemSHOCK_Jouget_I.m (97%) rename Solver/Shocks and detonations/{ => old}/state.m (100%) diff --git a/Solver/Shocks and detonations/SolveProblemDET.m b/Solver/Shocks and detonations/old/SolveProblemDET.m similarity index 100% rename from Solver/Shocks and detonations/SolveProblemDET.m rename to Solver/Shocks and detonations/old/SolveProblemDET.m diff --git a/Solver/Shocks and detonations/SolveProblemDET_inloop.m b/Solver/Shocks and detonations/old/SolveProblemDET_inloop.m similarity index 96% rename from Solver/Shocks and detonations/SolveProblemDET_inloop.m rename to Solver/Shocks and detonations/old/SolveProblemDET_inloop.m index 9337f133..a0afe7f5 100644 --- a/Solver/Shocks and detonations/SolveProblemDET_inloop.m +++ b/Solver/Shocks and detonations/old/SolveProblemDET_inloop.m @@ -1,190 +1,190 @@ -function [str1,str2,guess] = SolveProblemDET_inloop(app, strR, p1, T1, volumeBoundRation, guess) -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% CALCULATE CHAPMAN-JOUGET STATE (CJ UPPER STATE - STRONG DETONATION) -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% help SolveProblemDET -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Abbreviations --------------------- -TN = app.TN; -% ----------------------------------- -% INITIAL ASSUMPTIONS OF ERROR -deltaT = 1000; -deltaU = 1000; -% VOLUME BOUND RATIO -% volumeBoundRation = 1.472; -% MISCELANEOUS -j = 0; % initilize looping variable -nfrec = 0; % frequency of sampling results -pP = p1; -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Assuming perfect gases -r1 = strR.rho; -V1 = 1/r1; -h1 = strR.h/strR.mi*1e3; -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%PRELIMINARY GUESS -T = guess(1); -V = V1/volumeBoundRation; -r = 1/V; -u1 = guess(2); -% state; -strP = state(app, strR, r, T, pP); -if ~isreal(strP.h) - T = 2000; - u1 = 2000; - strP = state(app, strR, r, T, pP); -end -h = strP.h/strP.mi*1e3; -p = strP.p; -u = u1*r1/r; -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% START LOOP -tic -while((abs(deltaT) > TN.ERRFT*T) || (abs(deltaU) > TN.ERRFU*u1)) - j = j + 1; - if(j == 500) - disp('CJ_detonation did not converge') - return - elseif ~mod(j,250) - %PRELIMINARY GUESS - T = 2000; - V = V1/volumeBoundRation; - r = 1/V; - u1 = 2000; - % state; - strP = state(app, strR, r, T, pP); - h = strP.h/strP.mi*1e3; - p = strP.p; - u = u1*r1/r; - end - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - %CALCULATE FH & FP FOR GUESS 1 - FH = (h+0.5*u^2)-(h1+0.5*u1^2); - FP = (p*1e5+r*u^2)-(p1*1e5+r1*u1^2); - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - %TEMPERATURE PERTURBATION - DT = T*0.02; - Tper = T + DT; - Vper = V; - rper = 1/Vper; - uper = u1; - - % stateper; - strP = state(app, strR, rper, Tper, pP); -% if ~isreal(strP.h) -% DT = T*0.01; -% Tper = T + DT; -% Vper = V; -% rper = 1/Vper; -% uper = u1; -% strP = state(strR,rper,Tper,phi,pP,E,S,C,M,PD,TN,strThProp); -% end - u = uper*r1/rper; - hper = strP.h/strP.mi*1e3; - pper = strP.p; - %CALCULATE FHX & FPX FOR "IO" STATE - FHX = (hper+0.5*u^2)-(h1+0.5*uper^2); - FPX = (pper*1e5+rper*u^2)-(p1*1e5+r1*uper^2); - %ELEMENTS OF JACOBIAN - DFHDT = (FHX-FH)/DT; - DFPDT = (FPX-FP)/DT; - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - %VELOCITY PERTURBATION - DU = u1*0.02; - uper = u1 + DU; - Tper = T; - rper = 1/V; - - % stateper; - strP = state(app, strR, rper, Tper, pP); -% if ~isreal(strP.h) -% DU = u1*0.01; -% uper = u1 + DU; -% Tper = T; -% rper = 1/V; -% strP = state(strR,rper,Tper,phi,pP,E,S,C,M,PD,TN,strThProp); -% end - u = uper*r1/rper; - hper = strP.h/strP.mi*1e3; - pper = strP.p; - %CALCULATE FHX & FPX FOR "IO" STATE - FHX = (hper+0.5*u^2)-(h1+0.5*uper^2); - FPX = (pper*1e5+rper*u^2)-(p1*1e5+r1*uper^2); - %ELEMENTS OF JACOBIAN - DFHDU = (FHX-FH)/DU; - DFPDU = (FPX-FP)/DU; - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - %USE MATLAB MATRIX INVERTER - J = [DFHDT DFHDU; DFPDT DFPDU]; - a = [-FH; -FP]; - b = J\a; - deltaT = b(1); - deltaU = b(2); - %%%%%%%%%%%%%%%%%%%%%%%%%%%% - % CHECK & LIMIT CHANGE VALUES - %%%%%%%%%%%%%%%%%%%%%%%%%%%% - % TEMPERATURE - DTM = 0.2*T; - if (abs(deltaT) > DTM) - deltaT = DTM*deltaT/abs(deltaT); - end - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - % MAKE THE CHANGES - T = T + deltaT; - u1 = u1 + deltaU; - % state; - strP = state(app, strR, r, T, pP); - h = strP.h/strP.mi*1e3; - p = strP.p; - u = u1*r1/r; - % PRINT SAMPLING RESULTS - % if(mod(j,nfrec)==0) - % disp('----------------------------------------------------') - % disp('Solution CJ Detonation') - % fprintf('it %d, maxerror = %.2e:\n',j,max(abs(deltaU),abs(deltaT))) - % fprintf(' T = %8.3f [K] \n',T) - % fprintf(' p = %8.3f [bar] \n',p) - % fprintf(' u = %8.3f [m/s] \n',u) - % fprintf(' u1 = %8.3f [m/s] \n',u1) - % fprintf(' r = %8.3f [kg/m3] \n',r) - % fprintf(' h = %8.3f [kJ/kg] \n',h*1e-3) - % end -end -% j -toc -% SOLUTION CJ DETONATION -T2 = T; % temperature downstream [K] -V2 = V; % specific volume downstream [m3/kg] -p2 = p; % pressure downstream [bar] -h2 = h; % enthalpy downstream [J/kg] -r2 = r; % density downstream [kg/m3] -u2 = u; % velocity downstream [m/s] -% PRINT RESULTS -% disp('-----------------------------------------------------------') -% fprintf('Number of iterations = %d \n',j) -% fprintf('maxerror = %.2e\n',max(abs(deltaU),abs(deltaT))) -% disp('-----------------------------------------------------------') -% fprintf('\t\t\t STATE 1\t\tSTATE 2\n') -% fprintf('\t\t\t UNBURNED\t\tBURNED\n') -% fprintf('T [K] \t %6.3f\t\t%6.3f\n',T1,T2) -% fprintf('p [bar]\t %11.3f\t\t%7.3f\n',p1,p2) -% fprintf('u [m/s]\t %11.3f\t\t%7.3f\n',u1,u2) -% fprintf('r [kg/m3]\t %7.3f\t\t%7.3f\n',r1,r2) -% fprintf('h [kJ/kg]\t %7.3f\t\t%7.3f\n',h1*1e-3,h2*1e-3) -% disp('-----------------------------------------------------------') -% SAVE STATES -str1 = strR; -str1.u = u1; -str1.T = T1; -str1.V = V1; -str2 = strP; -str2.u = u2; -str2.T = T2; -str2.V = V2; -str2.p = p2; -str2.h = h2*str2.mi/1e3; - -guess(1) = T2; -guess(2) = u1; -guess(3) = V2; +function [str1,str2,guess] = SolveProblemDET_inloop(app, strR, p1, T1, volumeBoundRation, guess) +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% CALCULATE CHAPMAN-JOUGET STATE (CJ UPPER STATE - STRONG DETONATION) +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% help SolveProblemDET +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% Abbreviations --------------------- +TN = app.TN; +% ----------------------------------- +% INITIAL ASSUMPTIONS OF ERROR +deltaT = 1000; +deltaU = 1000; +% VOLUME BOUND RATIO +% volumeBoundRation = 1.472; +% MISCELANEOUS +j = 0; % initilize looping variable +nfrec = 0; % frequency of sampling results +pP = p1; +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% Assuming perfect gases +r1 = strR.rho; +V1 = 1/r1; +h1 = strR.h/strR.mi*1e3; +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%PRELIMINARY GUESS +T = guess(1); +V = V1/volumeBoundRation; +r = 1/V; +u1 = guess(2); +% state; +strP = state(app, strR, r, T, pP); +if ~isreal(strP.h) + T = 2000; + u1 = 2000; + strP = state(app, strR, r, T, pP); +end +h = strP.h/strP.mi*1e3; +p = strP.p; +u = u1*r1/r; +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% START LOOP +tic +while((abs(deltaT) > TN.ERRFT*T) || (abs(deltaU) > TN.ERRFU*u1)) + j = j + 1; + if(j == 500) + disp('CJ_detonation did not converge') + return + elseif ~mod(j,250) + %PRELIMINARY GUESS + T = 2000; + V = V1/volumeBoundRation; + r = 1/V; + u1 = 2000; + % state; + strP = state(app, strR, r, T, pP); + h = strP.h/strP.mi*1e3; + p = strP.p; + u = u1*r1/r; + end + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + %CALCULATE FH & FP FOR GUESS 1 + FH = (h+0.5*u^2)-(h1+0.5*u1^2); + FP = (p*1e5+r*u^2)-(p1*1e5+r1*u1^2); + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + %TEMPERATURE PERTURBATION + DT = T*0.02; + Tper = T + DT; + Vper = V; + rper = 1/Vper; + uper = u1; + + % stateper; + strP = state(app, strR, rper, Tper, pP); +% if ~isreal(strP.h) +% DT = T*0.01; +% Tper = T + DT; +% Vper = V; +% rper = 1/Vper; +% uper = u1; +% strP = state(strR,rper,Tper,phi,pP,E,S,C,M,PD,TN,strThProp); +% end + u = uper*r1/rper; + hper = strP.h/strP.mi*1e3; + pper = strP.p; + %CALCULATE FHX & FPX FOR "IO" STATE + FHX = (hper+0.5*u^2)-(h1+0.5*uper^2); + FPX = (pper*1e5+rper*u^2)-(p1*1e5+r1*uper^2); + %ELEMENTS OF JACOBIAN + DFHDT = (FHX-FH)/DT; + DFPDT = (FPX-FP)/DT; + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + %VELOCITY PERTURBATION + DU = u1*0.02; + uper = u1 + DU; + Tper = T; + rper = 1/V; + + % stateper; + strP = state(app, strR, rper, Tper, pP); +% if ~isreal(strP.h) +% DU = u1*0.01; +% uper = u1 + DU; +% Tper = T; +% rper = 1/V; +% strP = state(strR,rper,Tper,phi,pP,E,S,C,M,PD,TN,strThProp); +% end + u = uper*r1/rper; + hper = strP.h/strP.mi*1e3; + pper = strP.p; + %CALCULATE FHX & FPX FOR "IO" STATE + FHX = (hper+0.5*u^2)-(h1+0.5*uper^2); + FPX = (pper*1e5+rper*u^2)-(p1*1e5+r1*uper^2); + %ELEMENTS OF JACOBIAN + DFHDU = (FHX-FH)/DU; + DFPDU = (FPX-FP)/DU; + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + %USE MATLAB MATRIX INVERTER + J = [DFHDT DFHDU; DFPDT DFPDU]; + a = [-FH; -FP]; + b = J\a; + deltaT = b(1); + deltaU = b(2); + %%%%%%%%%%%%%%%%%%%%%%%%%%%% + % CHECK & LIMIT CHANGE VALUES + %%%%%%%%%%%%%%%%%%%%%%%%%%%% + % TEMPERATURE + DTM = 0.2*T; + if (abs(deltaT) > DTM) + deltaT = DTM*deltaT/abs(deltaT); + end + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + % MAKE THE CHANGES + T = T + deltaT; + u1 = u1 + deltaU; + % state; + strP = state(app, strR, r, T, pP); + h = strP.h/strP.mi*1e3; + p = strP.p; + u = u1*r1/r; + % PRINT SAMPLING RESULTS + % if(mod(j,nfrec)==0) + % disp('----------------------------------------------------') + % disp('Solution CJ Detonation') + % fprintf('it %d, maxerror = %.2e:\n',j,max(abs(deltaU),abs(deltaT))) + % fprintf(' T = %8.3f [K] \n',T) + % fprintf(' p = %8.3f [bar] \n',p) + % fprintf(' u = %8.3f [m/s] \n',u) + % fprintf(' u1 = %8.3f [m/s] \n',u1) + % fprintf(' r = %8.3f [kg/m3] \n',r) + % fprintf(' h = %8.3f [kJ/kg] \n',h*1e-3) + % end +end +% j +toc +% SOLUTION CJ DETONATION +T2 = T; % temperature downstream [K] +V2 = V; % specific volume downstream [m3/kg] +p2 = p; % pressure downstream [bar] +h2 = h; % enthalpy downstream [J/kg] +r2 = r; % density downstream [kg/m3] +u2 = u; % velocity downstream [m/s] +% PRINT RESULTS +% disp('-----------------------------------------------------------') +% fprintf('Number of iterations = %d \n',j) +% fprintf('maxerror = %.2e\n',max(abs(deltaU),abs(deltaT))) +% disp('-----------------------------------------------------------') +% fprintf('\t\t\t STATE 1\t\tSTATE 2\n') +% fprintf('\t\t\t UNBURNED\t\tBURNED\n') +% fprintf('T [K] \t %6.3f\t\t%6.3f\n',T1,T2) +% fprintf('p [bar]\t %11.3f\t\t%7.3f\n',p1,p2) +% fprintf('u [m/s]\t %11.3f\t\t%7.3f\n',u1,u2) +% fprintf('r [kg/m3]\t %7.3f\t\t%7.3f\n',r1,r2) +% fprintf('h [kJ/kg]\t %7.3f\t\t%7.3f\n',h1*1e-3,h2*1e-3) +% disp('-----------------------------------------------------------') +% SAVE STATES +str1 = strR; +str1.u = u1; +str1.T = T1; +str1.V = V1; +str2 = strP; +str2.u = u2; +str2.T = T2; +str2.V = V2; +str2.p = p2; +str2.h = h2*str2.mi/1e3; + +guess(1) = T2; +guess(2) = u1; +guess(3) = V2; end \ No newline at end of file diff --git a/Solver/Shocks and detonations/SolveProblemSHOCK_Jouget_I.m b/Solver/Shocks and detonations/old/SolveProblemSHOCK_Jouget_I.m similarity index 97% rename from Solver/Shocks and detonations/SolveProblemSHOCK_Jouget_I.m rename to Solver/Shocks and detonations/old/SolveProblemSHOCK_Jouget_I.m index 52e1220d..360694d2 100644 --- a/Solver/Shocks and detonations/SolveProblemSHOCK_Jouget_I.m +++ b/Solver/Shocks and detonations/old/SolveProblemSHOCK_Jouget_I.m @@ -1,192 +1,192 @@ -function [str1,str2] = SolveProblemSHOCK_Jouget_I(app, strR, p1, T1, u1) -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% CALCULATE PLANAR INCIDENT SHOCK WAVE -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% INPUT: -% strR = Prop. Species upstram (phi,species,...) -% p1 = pressure upstream [bar] -% T1 = temperature upstream [K] -% u1 = velocity upstream [m/s] -% OUTPUT: -% str1 = Prop. Species upstream -% str2 = Prop. Species downstream -% NOTES: -% Index 1: state 1, upstream -% Index 2: state 2, downstream -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% help SolveProblemSHOCK_I -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Abbreviations --------------------- -TN = app.TN; -% ----------------------------------- -% GLOBAL CONFIGURATION OF shock_incident.m -% TOLERANCES -TN.ERRFT = 1e-7; -TN.ERRFV = 1e-7; -% INITIAL ASSUMPTIONS OF ERROR -deltaT = 1000; -deltaV = 1000; -% MISCELANEOUS -j = 0; % initilize looping variable -nfrec = 0; % frequency of sampling results -pP = p1; -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% COMPUTE PROPERTIES OF THE REACTIVE AT THE GIVEN CONDITIONS -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Assuming perfect gases -r1 = strR.rho; % density upstream [kg/m3] -V1 = 1/r1; % specific volume [m3/kg] -h1 = strR.h/strR.mi*1e3; % enthalpy upstream [J/kg] -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% PRELIMINARY GUESS -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% VOLUME BOUND RATIO -% if isfield(TN,'guess_shock') -% TN.volumeBoundRation = TN.guess_shock(3); -% else - TN.volumeBoundRation = 5; -% end -V = V1/TN.volumeBoundRation; % specifiv volume downstream [m3/kg] -r = 1/V; % density downstream [kg/m3] -p = p1*1e5 + r1*u1^2*(1-V/V1); % pressure downstream [Pa] -p = p/1e5; % pressure downstream [bar] -T = T1*p*V/(p1*V1); % Temperature downstream [K] -% COMPUTE PROPERTIES OF THE PRODUCTS AT THE GIVEN CONDITIONS -strP = state(app, strR, r, T, pP); -h = strP.h/strP.mi*1e3; % enthalpy upstream [J/kg] -p = strP.p; % pressure downstream [bar] -u = u1*r1/r; % velocity downstream [m/s]. Continuity equation -% u = soundspeed_eq(app, strP, phi, p, T); -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% START LOOP -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - -while((abs(deltaT) > TN.ERRFT*T) || (abs(deltaV) > TN.ERRFV*V)) - j = j + 1; - if(j == 500) - disp(['shock_incident did not converge for u1 = ',num2str(u1)]) - return - end - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - % CALCULATE FH & FP FOR GUESS 1 - FH = (h+0.5*u^2)-(h1+0.5*u1^2); - FP = (p*1e5+r*u^2)-(p1*1e5+r1*u1^2); - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - %TEMPERATURE PERTURBATION - DT = T*0.02; - Tper = T+DT; - Vper = V; - rper = 1/Vper; - - strP = state(app, strR, rper, Tper, pP); - uper = u1*r1/rper; - hper = strP.h/strP.mi*1e3; - pper = strP.p; - % CALCULATE FHX & FPX FOR "IO" STATE - FHX = (hper+0.5*uper^2)-(h1+0.5*u1^2); - FPX = (pper*1e5+rper*uper^2)-(p1*1e5+r1*u1^2); - %ELEMENTS OF JACOBIAN - DFHDT = (FHX-FH)/DT; - DFPDT = (FPX-FP)/DT; - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - % VOLUME PERTURBATION - DV = 0.02*V; - Tper = T; - Vper = V + DV; - rper = 1/Vper; - - strP = state(app, strR, rper, Tper, pP); - uper = u1*r1/rper; - hper = strP.h/strP.mi*1e3; - pper = strP.p; - % CALCULATE FHX & FPX FOR "IO" STATE - FHX = (hper+0.5*uper^2)-(h1+0.5*u1^2); - FPX = (pper*1e5+rper*uper^2)-(p1*1e5+r1*u1^2); - % ELEMENTS OF JACOBIAN - DFHDV = (FHX-FH)/DV; - DFPDV = (FPX-FP)/DV; - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - % USE MATLAB MATRIX INVERTER - J = [DFHDT DFHDV; DFPDT DFPDV]; - a = [-FH; -FP]; - b = J\a; - deltaT = b(1); - deltaV = b(2); - %%%%%%%%%%%%%%%%%%%%%%%%%%%% - % CHECK & LIMIT CHANGE VALUES - %%%%%%%%%%%%%%%%%%%%%%%%%%%% - % TEMPERATURE - DTM = 0.2*T; - if (abs(deltaT) > DTM) - deltaT = DTM*deltaT/abs(deltaT); - end - %%%%%%%%%%%%%%%%%%%%%%%%%%%% - % VOLUME - V2X = V + deltaV; - if (V2X > V1) - DVM = 0.5*(V1 - V); - else - DVM = 0.2*V; - end - if (abs(deltaV) > DVM) - deltaV = DVM*deltaV/abs(deltaV); - end - %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - % MAKE THE CHANGES - T = T + deltaT; - V = V + deltaV; - r = 1/V; - - strP = state(app, strR, r, T, pP); - h = strP.h/strP.mi*1e3; - p = strP.p; - u = u1*r1/r; - % PRINT SAMPLING RESULTS -% if(mod(j,nfrec)==0) -% disp('----------------------------------------------------') -% disp('Solution Planar Incident Shock') -% fprintf('it %d, maxerror = %.2e:\n',j,max(abs(deltaV),abs(deltaT))) -% fprintf(' T = %8.3f [K] \n',T) -% fprintf(' p = %8.3f [bar] \n',p) -% fprintf(' u = %8.3f [m/s] \n',u) -% fprintf(' r = %8.3f [kg/m3] \n',r) -% fprintf(' h = %8.3f [kJ/kg] \n',h*1e-3) -% end -end -% SOLUTION PLANAR INCIDENT SHOCK -T2 = T; % temperature downstream [K] -V2 = V; % specific volume downstream [m3/kg] -p2 = p; % pressure downstream [bar] -h2 = h; % enthalpy downstream [J/kg] -r2 = r; % density downstream [kg/m3] -u2 = u; % velocity downstream [m/s] -%%%%% -% u2 = sqrt((p2*1e5-p1*1e5)*(V1-V2)) -%%% -% PRINT RESULTS -% disp('-----------------------------------------------------------') -% fprintf('Number of iterations = %d \n',j) -% fprintf('maxerror = %.2e\n',max(abs(deltaV),abs(deltaT))) -% disp('-----------------------------------------------------------') -% fprintf('\t\t\t STATE 1\t\tSTATE 2\n') -% fprintf('\t\t\t INITIAL\t\tINCIDENT\n') -% fprintf('T [K] \t %6.3f\t\t%6.3f\n',T1,T2) -% fprintf('p [bar]\t %11.3f\t\t%7.3f\n',p1,p2) -% fprintf('u [m/s]\t %11.3f\t\t%7.3f\n',u1,u2) -% fprintf('r [kg/m3]\t %7.3f\t\t%7.3f\n',r1,r2) -% fprintf('h [kJ/kg]\t %7.3f\t\t%7.3f\n',h1*1e-3,h2*1e-3) -% disp('-----------------------------------------------------------') -% SAVE STATES -str1 = strR; -str1.u = u1; -str1.T = T1; -str1.V = V1; -str2 = strP; -str2.u = u2; -str2.T = T2; -str2.V = V2; -str2.p = p2; -str2.h = h2*str2.mi/1e3; - -str2.error_problem = max(abs(deltaT), abs(deltaV)); +function [str1,str2] = SolveProblemSHOCK_Jouget_I(app, strR, p1, T1, u1) +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% CALCULATE PLANAR INCIDENT SHOCK WAVE +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% INPUT: +% strR = Prop. Species upstram (phi,species,...) +% p1 = pressure upstream [bar] +% T1 = temperature upstream [K] +% u1 = velocity upstream [m/s] +% OUTPUT: +% str1 = Prop. Species upstream +% str2 = Prop. Species downstream +% NOTES: +% Index 1: state 1, upstream +% Index 2: state 2, downstream +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% help SolveProblemSHOCK_I +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% Abbreviations --------------------- +TN = app.TN; +% ----------------------------------- +% GLOBAL CONFIGURATION OF shock_incident.m +% TOLERANCES +TN.ERRFT = 1e-7; +TN.ERRFV = 1e-7; +% INITIAL ASSUMPTIONS OF ERROR +deltaT = 1000; +deltaV = 1000; +% MISCELANEOUS +j = 0; % initilize looping variable +nfrec = 0; % frequency of sampling results +pP = p1; +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% COMPUTE PROPERTIES OF THE REACTIVE AT THE GIVEN CONDITIONS +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% Assuming perfect gases +r1 = strR.rho; % density upstream [kg/m3] +V1 = 1/r1; % specific volume [m3/kg] +h1 = strR.h/strR.mi*1e3; % enthalpy upstream [J/kg] +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% PRELIMINARY GUESS +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% VOLUME BOUND RATIO +% if isfield(TN,'guess_shock') +% TN.volumeBoundRation = TN.guess_shock(3); +% else + TN.volumeBoundRation = 5; +% end +V = V1/TN.volumeBoundRation; % specifiv volume downstream [m3/kg] +r = 1/V; % density downstream [kg/m3] +p = p1*1e5 + r1*u1^2*(1-V/V1); % pressure downstream [Pa] +p = p/1e5; % pressure downstream [bar] +T = T1*p*V/(p1*V1); % Temperature downstream [K] +% COMPUTE PROPERTIES OF THE PRODUCTS AT THE GIVEN CONDITIONS +strP = state(app, strR, r, T, pP); +h = strP.h/strP.mi*1e3; % enthalpy upstream [J/kg] +p = strP.p; % pressure downstream [bar] +u = u1*r1/r; % velocity downstream [m/s]. Continuity equation +% u = soundspeed_eq(app, strP, phi, p, T); +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% START LOOP +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +while((abs(deltaT) > TN.ERRFT*T) || (abs(deltaV) > TN.ERRFV*V)) + j = j + 1; + if(j == 500) + disp(['shock_incident did not converge for u1 = ',num2str(u1)]) + return + end + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + % CALCULATE FH & FP FOR GUESS 1 + FH = (h+0.5*u^2)-(h1+0.5*u1^2); + FP = (p*1e5+r*u^2)-(p1*1e5+r1*u1^2); + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + %TEMPERATURE PERTURBATION + DT = T*0.02; + Tper = T+DT; + Vper = V; + rper = 1/Vper; + + strP = state(app, strR, rper, Tper, pP); + uper = u1*r1/rper; + hper = strP.h/strP.mi*1e3; + pper = strP.p; + % CALCULATE FHX & FPX FOR "IO" STATE + FHX = (hper+0.5*uper^2)-(h1+0.5*u1^2); + FPX = (pper*1e5+rper*uper^2)-(p1*1e5+r1*u1^2); + %ELEMENTS OF JACOBIAN + DFHDT = (FHX-FH)/DT; + DFPDT = (FPX-FP)/DT; + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + % VOLUME PERTURBATION + DV = 0.02*V; + Tper = T; + Vper = V + DV; + rper = 1/Vper; + + strP = state(app, strR, rper, Tper, pP); + uper = u1*r1/rper; + hper = strP.h/strP.mi*1e3; + pper = strP.p; + % CALCULATE FHX & FPX FOR "IO" STATE + FHX = (hper+0.5*uper^2)-(h1+0.5*u1^2); + FPX = (pper*1e5+rper*uper^2)-(p1*1e5+r1*u1^2); + % ELEMENTS OF JACOBIAN + DFHDV = (FHX-FH)/DV; + DFPDV = (FPX-FP)/DV; + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + % USE MATLAB MATRIX INVERTER + J = [DFHDT DFHDV; DFPDT DFPDV]; + a = [-FH; -FP]; + b = J\a; + deltaT = b(1); + deltaV = b(2); + %%%%%%%%%%%%%%%%%%%%%%%%%%%% + % CHECK & LIMIT CHANGE VALUES + %%%%%%%%%%%%%%%%%%%%%%%%%%%% + % TEMPERATURE + DTM = 0.2*T; + if (abs(deltaT) > DTM) + deltaT = DTM*deltaT/abs(deltaT); + end + %%%%%%%%%%%%%%%%%%%%%%%%%%%% + % VOLUME + V2X = V + deltaV; + if (V2X > V1) + DVM = 0.5*(V1 - V); + else + DVM = 0.2*V; + end + if (abs(deltaV) > DVM) + deltaV = DVM*deltaV/abs(deltaV); + end + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + % MAKE THE CHANGES + T = T + deltaT; + V = V + deltaV; + r = 1/V; + + strP = state(app, strR, r, T, pP); + h = strP.h/strP.mi*1e3; + p = strP.p; + u = u1*r1/r; + % PRINT SAMPLING RESULTS +% if(mod(j,nfrec)==0) +% disp('----------------------------------------------------') +% disp('Solution Planar Incident Shock') +% fprintf('it %d, maxerror = %.2e:\n',j,max(abs(deltaV),abs(deltaT))) +% fprintf(' T = %8.3f [K] \n',T) +% fprintf(' p = %8.3f [bar] \n',p) +% fprintf(' u = %8.3f [m/s] \n',u) +% fprintf(' r = %8.3f [kg/m3] \n',r) +% fprintf(' h = %8.3f [kJ/kg] \n',h*1e-3) +% end +end +% SOLUTION PLANAR INCIDENT SHOCK +T2 = T; % temperature downstream [K] +V2 = V; % specific volume downstream [m3/kg] +p2 = p; % pressure downstream [bar] +h2 = h; % enthalpy downstream [J/kg] +r2 = r; % density downstream [kg/m3] +u2 = u; % velocity downstream [m/s] +%%%%% +% u2 = sqrt((p2*1e5-p1*1e5)*(V1-V2)) +%%% +% PRINT RESULTS +% disp('-----------------------------------------------------------') +% fprintf('Number of iterations = %d \n',j) +% fprintf('maxerror = %.2e\n',max(abs(deltaV),abs(deltaT))) +% disp('-----------------------------------------------------------') +% fprintf('\t\t\t STATE 1\t\tSTATE 2\n') +% fprintf('\t\t\t INITIAL\t\tINCIDENT\n') +% fprintf('T [K] \t %6.3f\t\t%6.3f\n',T1,T2) +% fprintf('p [bar]\t %11.3f\t\t%7.3f\n',p1,p2) +% fprintf('u [m/s]\t %11.3f\t\t%7.3f\n',u1,u2) +% fprintf('r [kg/m3]\t %7.3f\t\t%7.3f\n',r1,r2) +% fprintf('h [kJ/kg]\t %7.3f\t\t%7.3f\n',h1*1e-3,h2*1e-3) +% disp('-----------------------------------------------------------') +% SAVE STATES +str1 = strR; +str1.u = u1; +str1.T = T1; +str1.V = V1; +str2 = strP; +str2.u = u2; +str2.T = T2; +str2.V = V2; +str2.p = p2; +str2.h = h2*str2.mi/1e3; + +str2.error_problem = max(abs(deltaT), abs(deltaV)); end \ No newline at end of file diff --git a/Solver/Shocks and detonations/state.m b/Solver/Shocks and detonations/old/state.m similarity index 100% rename from Solver/Shocks and detonations/state.m rename to Solver/Shocks and detonations/old/state.m From 87268e0a20c437b7932e87d8f760502e39ec8333 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Wed, 22 Sep 2021 08:49:34 +0200 Subject: [PATCH 14/22] Update: misc --- Combustion_Toolbox.m | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/Combustion_Toolbox.m b/Combustion_Toolbox.m index db9023f6..911f70df 100644 --- a/Combustion_Toolbox.m +++ b/Combustion_Toolbox.m @@ -35,8 +35,8 @@ % app = App({'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3', ... % 'eminus', 'Nplus', 'Nplus', 'NOplus', 'NO2minus', 'NO3minus', 'N2plus', 'N2minus', 'N2Oplus', ... % 'Oplus', 'Ominus', 'O2plus', 'O2minus'}); -% app = App({'N2', 'N', 'N3', 'eminus', 'N2plus', 'N2minus', 'Nplus', 'Nplus'}); - app = App({'N2', 'N', 'N3'}); + app = App({'N2', 'N', 'N3', 'eminus', 'N2plus', 'N2minus', 'Nplus', 'Nplus'}); +% app = App({'N2', 'N', 'N3'}); %% PROBLEM CONDITIONS app.PD.TR.value = 300; app.PD.pR.value = 1.01325; @@ -70,12 +70,12 @@ app.PD.vP_vR.value = 0.5:0.01:2; app.PD.phi.value = 1*ones(1,length(app.PD.vP_vR.value)); case 'SHOCK_I' % * SHOCK_I: CALCULATE PLANAR INCIDENT SHOCK WAVE app.PD.ProblemType = 'SHOCK_I'; - u1 = logspace(2, 5, 500); - u1 = u1(u1<9000); u1 = u1(u1>=360); +% u1 = logspace(2, 5, 500); +% u1 = u1(u1<9000); u1 = u1(u1>=360); % u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579,8111,10000,12328]; % u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579]; % u1 = linspace(360, 9000, 1000); -% u1 = 9000; + u1 = 9000; app.PD.u1.value = u1; app.PD.phi.value = ones(1,length(app.PD.u1.value)); case 'SHOCK_R' % * SHOCK_R: CALCULATE PLANAR POST-REFLECTED SHOCK STATE app.PD.ProblemType = 'SHOCK_R'; From 0f8ea927fabcc2aea2b759fe055bd7bf7a7fe946 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Thu, 23 Sep 2021 16:05:00 +0200 Subject: [PATCH 15/22] Update: testing (comment) --- Solver/Shocks and detonations/shock_incident.m | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/Solver/Shocks and detonations/shock_incident.m b/Solver/Shocks and detonations/shock_incident.m index b34b53aa..1ac135a8 100644 --- a/Solver/Shocks and detonations/shock_incident.m +++ b/Solver/Shocks and detonations/shock_incident.m @@ -64,6 +64,12 @@ p2 = p2p1 * str1.p * 1e5; % [Pa] T2 = T2T1 * str1.T; % [K] + +% p2 = 948.977; +% T2 = 25000; +% +% p2p1 = p2/str1.p; +% T2T1 = T2/str1.T; else p2 = str2.p * 1e5; % [Pa] T2 = str2.T; % [K] From d32da3aed95fd21e4ba61b59266d433805f69eeb Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Thu, 23 Sep 2021 16:05:08 +0200 Subject: [PATCH 16/22] Update: misc --- .../Chemical Equilibrium/equilibrium_ions.asv | 225 ------------------ 1 file changed, 225 deletions(-) delete mode 100644 Solver/Chemical Equilibrium/equilibrium_ions.asv diff --git a/Solver/Chemical Equilibrium/equilibrium_ions.asv b/Solver/Chemical Equilibrium/equilibrium_ions.asv deleted file mode 100644 index 42282710..00000000 --- a/Solver/Chemical Equilibrium/equilibrium_ions.asv +++ /dev/null @@ -1,225 +0,0 @@ -function [N0, STOP] = equilibrium_ions(app, pP, TP, strR) -% Generalized Gibbs minimization method - -% Abbreviations --------------------- -E = app.E; -S = app.S; -C = app.C; -TN = app.TN; -% ----------------------------------- - -N0 = C.N0.value; -A0 = C.A0.value; -R0TP = C.R0 * TP; % [J/(mol)] -% Initialization -% NatomE = N_CC(:,1)' * A0; -NatomE = strR.NatomE; -NP_0 = 0.1; -NP = NP_0; - -it = 0; -% itMax = 500; -itMax = 50 + round(S.NS/2); -SIZE = -log(TN.tolN); -STOP = 1.; -STOP_ions = 1.; -flag_ions_first = true; -% Find indeces of the species/elements that we have to remove from the stoichiometric matrix A0 -% for the sum of elements whose value is <= tolN -flag_ions = contains(S.LS, 'minus') | contains(S.LS, 'plus'); -aux = NatomE; -if any(flag_ions) - NatomE(E.ind_E) = 1; % Fictitious value -end -ind_A0_E0 = remove_elements(NatomE, A0, TN.tolN); -NatomE = aux; -% List of indices with nonzero values -[temp_ind_nswt, temp_ind_swt, flag_ions, temp_ind_E, temp_NE] = temp_values(E.ind_E, S, NatomE, TN.tolN); -% Update temp values -[temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, N0(ind_A0_E0, 1), ind_A0_E0, temp_ind_swt, temp_ind_nswt, flag_ions, TN.tolN, SIZE); -temp_NS0 = temp_NS + 1; -% Initialize species vector N0 -N0(temp_ind, 1) = 0.1/temp_NS; -% Dimensionless Standard Gibbs free energy -g0 = set_g0(S.LS, TP, app.strThProp); -G0RT = g0/R0TP; -% Construction of part of matrix A (complete) -[A1, temp_NS0] = update_matrix_A1(A0, [], temp_NS, temp_NS0, temp_ind, temp_ind_E); -A22 = zeros(temp_NE + 1); -A0_T = A0'; - -while (STOP > TN.tolN || STOP_ions > TN.tol_pi_e) && it < itMax - it = it + 1; - % Gibbs free energy - G0RT(temp_ind_nswt) = g0(temp_ind_nswt) / R0TP + log(N0(temp_ind_nswt, 1) / NP) + log(pP); - % Construction of matrix A - A = update_matrix_A(A0_T, A1, A22, N0, NP, temp_ind, temp_ind_E); - % Construction of vector b - b = update_vector_b(A0, N0, NP, NatomE, E.ind_E, flag_ions, temp_ind, temp_ind_E, temp_ind_nswt, G0RT); - % Solve of the linear system A*x = b - x = A\b; - % Compute correction factor - lambda = relax_factor(NP, N0(temp_ind, 1), x(1:temp_NS), x(end), SIZE); - % Compute and apply correction of the Lagrangian multiplier for ions divided by RT - lambda_ions = ions_factor(N0, A0, temp_ind_nswt, E.ind_E, flag_ions); - % Apply correction - if any(flag_ions) && flag_ions_first - N0_wions = log(N0(temp_ind_nswt(flag_ions), 1)) + A0(temp_ind_nswt(flag_ions), E.ind_E) * lambda_ions; - end - N0(temp_ind, 1) = log(N0(temp_ind, 1)) + lambda * x(1:temp_NS); - if any(flag_ions) - if abs(lambda_ions) > TN.tol_pi_e && flag_ions_first - N0(temp_ind_nswt(flag_ions), 1) = N0_wions; - flag_ions_first = false; - end - end - NP_log = log(NP) + lambda * x(end); - % Apply antilog - [N0, NP] = apply_antilog(N0, NP_log, temp_ind); - % Update temp values in order to remove species with moles < tolerance - [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, N0(temp_ind, 1), temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE); - % Update matrix A - [A1, temp_NS0] = update_matrix_A1(A0, A1, temp_NS, temp_NS0, temp_ind, temp_ind_E); - % Compute STOP criteria - [STOP, STOP_ions] = compute_STOP(NP_0, NP, x(end), N0(temp_ind, 1), x(1:temp_NS), lambda_ions, flag_ions, flag_ions_first); -end -% N0(N0(:, 1) < TN.tolN, 1) = 0; -end -% NESTED FUNCTIONS -function g0 = set_g0(ls, TP, strThProp) - for i=length(ls):-1:1 - species = ls{i}; - g0(i, 1) = species_g0(species, TP, strThProp) * 1e3; - end -end - -function ind_A = find_ind_Matrix(A, bool) - ls = find(bool>0); -% ind_A = zeros(1, length(ls)); - ind_A = []; - i = 1; - for ind = ls - ind_A = [ind_A, find(A(:, ind) > 0)']; - i = i + 1; - end -end - -function ind_A0_E0 = remove_elements(NatomE, A0, tol) - % Find zero sum elements - bool_E0 = NatomE <= tol; - ind_A0_E0 = find_ind_Matrix(A0, bool_E0); -end - -function [temp_ind_nswt, temp_ind_swt, flag_ions, temp_ind_E, temp_NE] = temp_values(ind_E, S, NatomE, tol) - % List of indices with nonzero values and lengths - flag_ions = contains(S.LS, 'minus') | contains(S.LS, 'plus'); - if any(flag_ions) - NatomE(ind_E) = 1; % Fictitious value - end - - temp_ind_E = find(NatomE > tol); - temp_ind_nswt = S.ind_nswt; - temp_ind_swt = S.ind_swt; - temp_NE = length(temp_ind_E); -end - -function [temp_ind_swt, temp_ind_nswt, flag_ions] = remove_item(N0, n, ind, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) - % Remove species from the computed indeces list of gaseous and condensed - % species and append the indeces of species that we have to remove - for i=1:length(n) - if log(n(i)/NP) < -SIZE - if N0(ind(i), 2) - temp_ind_swt(temp_ind_swt==ind(i)) = []; - else - temp_ind_nswt(temp_ind_nswt==ind(i)) = []; - try - flag_ions(ind(i)) = []; - catch - continue - end - end - end - end -% bool = log(zip1./NP) < -SIZE; -% bool1 = bool & N0(zip2, 2); -% bool2 = bool & ~N0(zip2, 2); -% ind1 = logical(sum(ls1(:)==zip2(bool1), 2)); if ~ind1, ind1=[]; end -% ind2 = logical(sum(ls2(:)==zip2(bool2), 2)); if ~ind2, ind2=[]; end -% ls1(ind1) = []; -% ls2(ind2) = []; -end - -function [temp_ind, temp_ind_swt, temp_ind_nswt, flag_ions, temp_NS] = update_temp(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE) - % Update temp items - [temp_ind_swt, temp_ind_nswt, flag_ions] = remove_item(N0, zip1, zip2, temp_ind_swt, temp_ind_nswt, flag_ions, NP, SIZE); - temp_ind = [temp_ind_nswt, temp_ind_swt]; - temp_NS = length(temp_ind); -end -function [A1, temp_NS0] = update_matrix_A1(A0, A1, temp_NS, temp_NS0, temp_ind, temp_ind_E) - % Update stoichiometric submatrix A1 - if temp_NS < temp_NS0 - A11 = eye(temp_NS); - A12 = -[A0(temp_ind, temp_ind_E), ones(temp_NS, 1)]; - A1 = [A11, A12]; - temp_NS0 = temp_NS; - end -end -function A2 = update_matrix_A2(A0_T, A22, N0, NP, temp_ind, temp_ind_E) - % Update stoichiometric submatrix A2 - A21 = [N0(temp_ind, 1)' .* A0_T(temp_ind_E, temp_ind); N0(temp_ind, 1)']; - A22(end, end) = -NP; - A2 = [A21, A22]; -end - -function A = update_matrix_A(A0_T, A1, A22, N0, NP, temp_ind, temp_ind_E) - % Update stoichiometric matrix A - A2 = update_matrix_A2(A0_T, A22, N0, NP, temp_ind, temp_ind_E); - A = [A1; A2]; -end - -function b = update_vector_b(A0, N0, NP, NatomE, ind_E, flag_ions, temp_ind, temp_ind_E, temp_ind_nswt, G0RT) - % Update coefficient vector b - bi_0 = (NatomE(temp_ind_E) - N0(temp_ind, 1)' * A0(temp_ind, temp_ind_E))'; - if any(flag_ions) - bi_0(ind_E) = 0; - end - NP_0 = NP - sum(N0(temp_ind_nswt, 1)); - b = [-G0RT(temp_ind); bi_0; NP_0]; -end - -function relax = relax_factor(NP, n, n_log_new, DeltaNP, SIZE) - % Compute relaxation factor - bool = log(n)/log(NP) <= -SIZE & n_log_new >= 0; - lambda = ones(length(n), 1); - lambda(bool) = abs(-log(n(bool)/NP) - 9.2103404 ./ (n_log_new(bool) - DeltaNP)); - lambda(~bool) = min(2./max(5*abs(DeltaNP), abs(n_log_new(~bool))), exp(2)); - relax = min(1, min(lambda)); -end - -function relax = ions_factor(N0, A0, temp_ind_nswt, ind_E, flag_ions) - if any(flag_ions) - relax = -sum(A0(temp_ind_nswt, ind_E) .* N0(temp_ind_nswt, 1))/ ... - sum(A0(temp_ind_nswt, ind_E).^2 .* N0(temp_ind_nswt, 1)); - else - relax = []; - end -end - -function [N0, NP] = apply_antilog(N0, NP_log, temp_ind) - N0(temp_ind, 1) = exp(N0(temp_ind, 1)); - NP = exp(NP_log); -end - -function [DeltaN, Delta_ions] = compute_STOP(NP_0, NP, DeltaNP, zip1, zip2, lambda_ions, flag_ions, flag_ions_first) - DeltaN1 = max(max(zip1 .* abs(zip2) / NP)); - DeltaN3 = NP_0 * abs(DeltaNP) / NP; - DeltaN = [abs(bi - sum(N0[:, 0] * A0[:, i])) for i, bi in enumerate(x[S.NS:-1]) if bi > 1e-6] - DeltaN = max(DeltaN1, DeltaN3); - if flag_ions_first - Delta_ions = 0; - elseif any(flag_ions) - Delta_ions = abs(lambda_ions); - else - Delta_ions = 0; - end -end \ No newline at end of file From 13e57555363b115396a837426753aa4c38862e98 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Thu, 23 Sep 2021 16:07:28 +0200 Subject: [PATCH 17/22] Solve: error in computing theoretical phi --- Solver/Functions/ComputeProperties.m | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/Solver/Functions/ComputeProperties.m b/Solver/Functions/ComputeProperties.m index 1e213917..8de51fb4 100644 --- a/Solver/Functions/ComputeProperties.m +++ b/Solver/Functions/ComputeProperties.m @@ -2,10 +2,11 @@ R0 = self.C.R0; % [J/(K mol)]. Universal gas constant str.NatomE = sum(SpeciesMatrix(:,1) .* self.C.A0.value); -str.x = str.NatomE(self.E.ind_C); -str.y = str.NatomE(self.E.ind_H); -str.z = str.NatomE(self.E.ind_O); -str.w = str.NatomE(self.E.ind_N); + +if isempty(self.E.ind_C), str.x = 0; else, str.x = str.NatomE(self.E.ind_C); end +if isempty(self.E.ind_H), str.y = 0; else, str.y = str.NatomE(self.E.ind_H); end +if isempty(self.E.ind_O), str.z = 0; else, str.z = str.NatomE(self.E.ind_O); end +if isempty(self.E.ind_N), str.w = 0; else, str.w = str.NatomE(self.E.ind_N); end str.N = sum(SpeciesMatrix(:,1)); %[mol] %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From 06153e049070047e0751538b2e6e9ddf8bf602d9 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Thu, 23 Sep 2021 16:07:49 +0200 Subject: [PATCH 18/22] Update: testing (comment) --- NASA_database/GenerateDatabase.m | 32 +++++++++++++++++++------------- 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/NASA_database/GenerateDatabase.m b/NASA_database/GenerateDatabase.m index 77f75a25..18e96e1a 100644 --- a/NASA_database/GenerateDatabase.m +++ b/NASA_database/GenerateDatabase.m @@ -14,21 +14,27 @@ function strThProp = get_Database(strMaster) %%% gri30-x.cti except 'CH2(s)' + others -% SpeciesList = {'H2', 'H', 'O', 'O2', 'O3', 'OH', 'H2O', 'HO2', 'H2O2', 'C',... -% 'CH', 'CH2', 'CH3', 'CH4', 'CO', 'CO2', 'HCO',... -% 'CH2OH', 'CH3O', 'CH3OH', 'C2H', 'C2H4',... -% 'C2H5', 'C2H6', 'HCCO', 'N', 'NH', 'NH2', 'NH3',... -% 'NO', 'NO2', 'NO3', 'N2O', 'N2O3', 'N2O4', 'HNO', 'CN', 'HCN',... -% 'NCO', 'N2', 'N3', 'Ar', 'C3H8','C2','C2H2_acetylene','C6H6',... -% 'C8H18_isooctane','C2H5OH','He','Cbgrb'}; +SpeciesList = {'H2', 'H', 'O', 'O2', 'O3', 'OH', 'H2O', 'HO2', 'H2O2', 'C',... + 'CH', 'CH2', 'CH3', 'CH4', 'CO', 'CO2', 'HCO',... + 'CH2OH', 'CH3O', 'CH3OH', 'C2H', 'C2H4',... + 'C2H5', 'C2H6', 'HCCO', 'N', 'NH', 'NH2', 'NH3', 'N2H4',... + 'NO', 'NO2', 'NO3', 'N2O', 'N2O3', 'N2O4', 'HNO', 'CN', 'HCN',... + 'NCO', 'N2', 'N3', 'Ar', 'C3H8','C2','C2H2_acetylene','C6H6',... + 'C8H18_isooctane','C2H5OH','He','Cbgrb'}; % SpeciesList = {'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3', ... % 'eminus', 'Arplus', 'Nplus', 'Nplus', 'NOplus', 'NO2minus', 'NO3minus', 'N2plus', 'N2minus', 'N2Oplus', ... % 'Oplus', 'Ominus', 'O2plus', 'O2minus'}; -SpeciesList = {'N2', 'N', 'N3', 'eminus', 'N2plus', 'N2minus', 'Nplus', 'Nplus'}; - -% SpeciesList = {'O2','N2','eminus', 'Oplus', 'Ominus'}; +% SpeciesList = {'N2', 'N', 'N3', 'eminus', 'N2plus', 'N2minus', 'Nplus', 'Nplus'}; + +% SpeciesList = {'N2', 'N', 'N3'}; + +% SpeciesList = {'O3', 'O2', 'O', 'Oplus', 'Ominus', 'O2plus', 'O2minus', 'eminus'}; + +% SpeciesList = {'H2', 'H', 'Hplus', 'Hminus', 'H2plus', 'H2minus', 'eminus'}; + +% SpeciesList = {'O3', 'O2', 'O'}; % NASA *: CH4 + 2O2 + 7.52N2 % SpeciesList = {'C','CN','CO2','H','O2','CH','C3','C5','NH','O','CO',... @@ -72,9 +78,9 @@ % 'C','C2','CO','CO2','CN','Ar','CH4','H2O','H2','H','He','OH','Cbgrb'}; % HYDROGEN -% SpeciesList = {'H','HNO3','H2O','NH','NH2OH','NO3','N2H2','N2O3','N3','OH','HNO2',... -% 'H2','N','NH3','NO','NO2','N2O','N2H4','N2O5','O','O3','He','Ar','CO2','CO','O2','N2','HO2','NH2',... -% 'H2O2','Cbgrb','HCO','CH4','CH3','HCN','CN','C2','CH','C2H2_acetylene','C6H6'}; +% SpeciesList = {'H','HNO','HNO3','H2O','NH','NH2OH','NO3','N2H2','N2O3','N3','OH','HNO2',... +% 'H2','N','NH3','NO2','N2O','N2H4','N2O5','O','O3','O2','N2','HO2','NH2','H2O2',... +% 'N3H','NH2NO2'}; % SpeciesList = {'RP_1'}; From 604e62a875a1a46762ffda194ee47a681134579f Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Thu, 23 Sep 2021 16:07:57 +0200 Subject: [PATCH 19/22] Update: misc --- NASA_database/GenerateDatabase.asv | 196 +++++++++++++++++++++++++++++ 1 file changed, 196 insertions(+) create mode 100644 NASA_database/GenerateDatabase.asv diff --git a/NASA_database/GenerateDatabase.asv b/NASA_database/GenerateDatabase.asv new file mode 100644 index 00000000..90669b82 --- /dev/null +++ b/NASA_database/GenerateDatabase.asv @@ -0,0 +1,196 @@ +function strThProp = GenerateDatabase(strMaster) +if ~exist('strThProp', 'var') + if exist('strThProp.mat', 'file') + fprintf('NASA short database loaded from main path ... ') + load('strThProp.mat', 'strThProp'); + else + strThProp = get_Database(strMaster); % struct with tabulated data of selected species. + end + fprintf('OK!\n'); +else + fprintf('NASA short database already loaded\n') +end +end +function strThProp = get_Database(strMaster) + +%%% gri30-x.cti except 'CH2(s)' + others +% SpeciesList = {'H2', 'H', 'O', 'O2', 'O3', 'OH', 'H2O', 'HO2', 'H2O2', 'C',... +% 'CH', 'CH2', 'CH3', 'CH4', 'CO', 'CO2', 'HCO',... +% 'CH2OH', 'CH3O', 'CH3OH', 'C2H', 'C2H4',... +% 'C2H5', 'C2H6', 'HCCO', 'N', 'NH', 'NH2', 'NH3',... +% 'NO', 'NO2', 'NO3', 'N2O', 'N2O3', 'N2O4', 'HNO', 'CN', 'HCN',... +% 'NCO', 'N2', 'N3', 'Ar', 'C3H8','C2','C2H2_acetylene','C6H6',... +% 'C8H18_isooctane','C2H5OH','He','Cbgrb'}; + +% SpeciesList = {'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3', ... +% 'eminus', 'Arplus', 'Nplus', 'Nplus', 'NOplus', 'NO2minus', 'NO3minus', 'N2plus', 'N2minus', 'N2Oplus', ... +% 'Oplus', 'Ominus', 'O2plus', 'O2minus'}; + +% SpeciesList = {'N2', 'N', 'N3', 'eminus', 'N2plus', 'N2minus', 'Nplus', 'Nplus'}; + +% SpeciesList = {'N2', 'N'}; + +SpeciesList = {'O3', 'O2', 'O', 'Oplus', 'Ominus', 'O2plus', 'O2minus', 'eminus'}; + +SpeciesList = {'O3', 'O2', 'O', 'Oplus', 'Ominus', 'O2plus', 'O2minus', 'eminus'}; + +% SpeciesList = {'O3', 'O2', 'O'}; + +% NASA *: CH4 + 2O2 + 7.52N2 +% SpeciesList = {'C','CN','CO2','H','O2','CH','C3','C5','NH','O','CO',... +% 'C2','C4','H2','N','NO','N2','OH','CH4','H2O','He','Ar','Cbgrb'}; + + +% NASA ALL: CH4 + 2O2 + 7.52N2 +% EXCEPTIONS: 'THDCPD_exo', 'C6H14bLb_n_hexa','H2Obcrb','bHCOOHb2' ,'bCH3COOHb2' +% SpeciesList = {'C','CH3','CH4','CN','CO2','C2H','CH2CO_ketene',... +% 'C2H3_vinyl','C2H4','CH3COOH','C2H6','CH3OCH3','CNC','C2O',... +% 'C3H3_2_propynl','C3H6O_propanal',... +% 'C3H8','CNCOCN','C4H2_butadiyne','C4H6_1butyne','C4H8_1_butene',... +% 'C4H8_isobutene','C4H9_n_butyl','C4H9_t_butyl','C4N2',... +% 'C5H11_pentyl','C5H12_i_pentane','C6H5_phenyl','C6H5OH_phenol',... +% 'C7H7_benzyl','C7H14_1_heptene','C7H16_2_methylh',... +% 'C8H16_1_octene','C8H18_isooctane','C10H21_n_decyl','H','HCCN','HNCO',... +% 'HNO3','HCHO_formaldehy','H2O2','NCO','NH3','NO2','N2O','NH2NO2','N2O4',... +% 'N3H','O2','Cbgrb','C2H5OHbLb','C6H6bLb','H2ObLb','CH','CH2OH','CH3OH',... +% 'CNN','COOH','C2H2_acetylene','ObCHb2O','CH3CN','C2H4O_ethylen_o',... +% 'OHCH2COOH','CH3N2CH3','CH3O2CH3','OCCN','C3','C3H4_allene','C3H5_allyl',... +% 'C3H6O_propylox','C3H7_n_propyl','C3H8O_1propanol','C3O2',... +% 'C4H6_2butyne','C4H8_cis2_buten',... +% 'C4H9_i_butyl','C4H10_n_butane','C5','C5H10_1_pentene','C5H11_t_pentyl',... +% 'CH3CbCH3b2CH3','C6H5O_phenoxy','C6H13_n_hexyl','C7H8',... +% 'C7H15_n_heptyl','C8H8_styrene','C8H17_n_octyl','C9H19_n_nonyl','C12H9_o_bipheny',... +% 'HCN','HCCO','HNO','HO2','HCOOH','NH','NH2OH','NO3','NCN','N2H4',... +% 'N2O5','O','O3','N2H4bLb','CH2',... +% 'CH3O','CH3OOH','CO','C2','C2H2_vinylidene','HObCOb2OH','CH3CO_acetyl',... +% 'CH3CHO_ethanal','C2H5','C2H5OH','CCN','C2N2','C3H3_1_propynl','C3H4_propyne',... +% 'C3H6_propylene','C3H6O_acetone','C3H7_i_propyl','C3H8O_2propanol',... +% 'C4','C4H6_butadiene','C4H8_tr2_butene',... +% 'C4H9_s_butyl','C4H10_isobutane',... +% 'C5H12_n_pentane','C6H2','C6H6','C6H12_1_hexene','C6H14_n_hexane',... +% 'C7H8O_cresol_mx','C7H16_n_heptane','C8H10_ethylbenz','C8H18_n_octane',... +% 'C10H8_naphthale','C12H10_biphenyl','HCO','HNC','HNO2','H2','H2O',... +% 'N','NH2','NO','N2','N2H2','N2O3','N3','OH','CH3OHbLb','C6H5NH2bLb',... +% 'He','Ar','Cbgrb'}; + +% SHOCK NASA O2+N2 + OTHERS +% SpeciesList = {'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3',... +% 'C','C2','CO','CO2','CN','Ar','CH4','H2O','H2','H','He','OH','Cbgrb'}; + +% HYDROGEN +% SpeciesList = {'H','HNO','HNO3','H2O','NH','NH2OH','NO3','N2H2','N2O3','N3','OH','HNO2',... +% 'H2','N','NH3','NO2','N2O','N2H4','N2O5','O','O3','O2','N2','HO2','NH2','H2O2',... +% 'N3H','NH2NO2'}; + +% SpeciesList = {'RP_1'}; + +% SpeciesList = {'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3'}; + +% SpeciesList = {'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3',... +% 'C','C2','CO','CO2','CN','Ar','CH4','H2O','H2','H','He','OH','Cbgrb','F','F2'}; + +fprintf('Generating short NASA database ... ') +for i = 1:length(SpeciesList) + + Species = FullName2name(SpeciesList{i}); + + if isfield(strMaster,Species) + + % disp(SpeciesList{i}) + + ctTInt = strMaster.(Species).ctTInt; + tRange = strMaster.(Species).tRange; + swtCondensed = sign(strMaster.(Species).swtCondensed); + + if ctTInt > 0 + + [txFormula, mm, Cp0, Cv0, Hf0, H0, Ef0, E0, S0, DfG0] = SpeciesThermProp(strMaster,SpeciesList{i},298.15,'molar',0); + + strThProp.(Species).name = Species; + strThProp.(Species).FullName = SpeciesList{i}; + strThProp.(Species).txFormula = txFormula; + strThProp.(Species).mm = mm; + strThProp.(Species).hf = Hf0; + strThProp.(Species).ef = Ef0; + strThProp.(Species).swtCondensed = swtCondensed; + + T_vector = []; + DhT_vector = []; + DeT_vector = []; + h0_vector = []; + s0_vector = []; + cp_vector = []; + cv_vector = []; + g0_vector = []; + + Tmin = max(tRange{1}(1), 200); + Tmax = min(tRange{ctTInt}(2), 20000); + if abs(Tmin - 298.15) < 1e4 + Trange1 = 298.15; + else + Trange1 = linspace(Tmin, 298.15, 10); + end + Trange2 = linspace(350, Tmax, 100); + for T = [Trange1, Trange2] + [txFormula, mm, Cp0, Cv0, Hf0, H0, Ef0, E0, S0, DfG0] = SpeciesThermProp(strMaster,SpeciesList{i},T,'molar',0); + T_vector = [ T_vector; T ]; + DhT_vector = [DhT_vector; H0-Hf0]; + DeT_vector = [DeT_vector; E0-Ef0]; + h0_vector = [h0_vector; H0 ]; + s0_vector = [s0_vector; S0 ]; + cp_vector = [cp_vector; Cp0 ]; + cv_vector = [cv_vector; Cv0 ]; + g0_vector = [g0_vector; H0 - T*S0]; + end + + strThProp.(Species).T = T_vector; + strThProp.(Species).DhT = DhT_vector; + strThProp.(Species).DeT = DeT_vector; + strThProp.(Species).h0 = h0_vector; + strThProp.(Species).s0 = s0_vector; + strThProp.(Species).cp = cp_vector; + strThProp.(Species).cv = cv_vector; + strThProp.(Species).g0 = g0_vector; + + % INTERPOLATION CURVES + strThProp.(Species).cPcurve = griddedInterpolant(strThProp.(Species).T,strThProp.(Species).cp, 'pchip', 'pchip'); + strThProp.(Species).cVcurve = griddedInterpolant(strThProp.(Species).T,strThProp.(Species).cv, 'pchip', 'pchip'); + strThProp.(Species).DhTcurve = griddedInterpolant(strThProp.(Species).T,strThProp.(Species).DhT, 'pchip', 'pchip'); + strThProp.(Species).DeTcurve = griddedInterpolant(strThProp.(Species).T,strThProp.(Species).DeT, 'pchip', 'pchip'); + strThProp.(Species).h0curve = griddedInterpolant(strThProp.(Species).T,strThProp.(Species).h0, 'pchip', 'pchip'); + strThProp.(Species).s0curve = griddedInterpolant(strThProp.(Species).T,strThProp.(Species).s0, 'pchip', 'pchip'); + strThProp.(Species).g0curve = griddedInterpolant(strThProp.(Species).T,strThProp.(Species).g0, 'pchip', 'pchip'); + + % DATA COEFFICIENTS NASA 9 POLYNOMIAL + strThProp.(Species).ctTInt = strMaster.(Species).ctTInt; + strThProp.(Species).tRange = strMaster.(Species).tRange; + strThProp.(Species).tExponents = strMaster.(Species).tExponents; + strThProp.(Species).ctTInt = strMaster.(Species).ctTInt; + strThProp.(Species).a = strMaster.(Species).a; + strThProp.(Species).b = strMaster.(Species).b; + else + + Tref = tRange(1); + + [txFormula, mm, Cp0, Cv0, Hf0, H0, Ef0, E0, S0, DfG0] = SpeciesThermProp(strMaster,SpeciesList{i},Tref,'molar',0); + + strThProp.(Species).name = Species; + strThProp.(Species).FullName = SpeciesList{i}; + strThProp.(Species).txFormula = txFormula; + strThProp.(Species).mm = mm; + strThProp.(Species).hf = Hf0; + strThProp.(Species).ef = Ef0; + strThProp.(Species).T = Tref; + strThProp.(Species).DhT = []; + strThProp.(Species).DeT = []; + strThProp.(Species).s = []; + strThProp.(Species).cp = []; + strThProp.(Species).cv = []; + strThProp.(Species).g0 = []; + end + else + fprintf(['\n- Species ''', SpeciesList{i}, ''' does not exist as a field in strMaster structure ... ']) + end + +end +end \ No newline at end of file From cd5a0cd9bb31e2ba52c0e61291cdd8d2dc72b5ce Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Thu, 23 Sep 2021 16:08:02 +0200 Subject: [PATCH 20/22] Update: misc --- Combustion_Toolbox.asv | 118 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 118 insertions(+) create mode 100644 Combustion_Toolbox.asv diff --git a/Combustion_Toolbox.asv b/Combustion_Toolbox.asv new file mode 100644 index 00000000..b87a8a5c --- /dev/null +++ b/Combustion_Toolbox.asv @@ -0,0 +1,118 @@ +%{ +COMBUSTION TOOLBOX @v0.3.4-beta + +Type of problems: + * TP ------> Equilibrium composition at defined T and p + * HP ------> Adiabatic T and composition at constant p + * SP ------> Isentropic compression/expansion to +a specified p + * TV ------> Equilibrium composition at defined T and constant v + * EV ------> Adiabatic T and composition at constant v + * SV ------> Isentropic compression/expansion to a specified v + * SHOCK_I -> Planar incident shock wave + * SHOCK_R -> Planar reflected shock wave + * DET -----> Chapman-Jouget Detonation (CJ upper state) + * DET_OVERDRIVEN -----> Overdriven Detonation + + +@author: Alberto Cuadra Lara + PhD Candidate - Group Fluid Mechanics + Universidad Carlos III de Madrid + +Last update Fri Sep 21 2021 +---------------------------------------------------------------------- +%} + +addpath(genpath(pwd)); + +%% INITIALIZE +% app = App('Soot formation'); +% app = App('HC/02/N2'); +% app = App('HC/02/N2 extended'); +% app = App('HC/02/N2 rich'); +% app = App('Ideal_air'); +% app = App('Hydrogen'); +% app = App({'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3', ... +% 'eminus', 'Nplus', 'Nplus', 'NOplus', 'NO2minus', 'NO3minus', 'N2plus', 'N2minus', 'N2Oplus', ... +% 'Oplus', 'Ominus', 'O2plus', 'O2minus'}); +% app = App({'N2', 'N', 'N3', 'eminus', 'N2plus', 'N2minus', 'Nplus', 'Nplus'}); +app = App({'O2', 'O'}); +% app = App({'O3', 'O2', 'O', 'Oplus', 'Ominus', 'O2plus', 'O2minus', 'eminus'}); +%% PROBLEM CONDITIONS +app.PD.TR.value = 300; +app.PD.pR.value = 1.01325; +% app.PD.phi.value = 0.5:0.01:2; +app.PD.phi.value = 2; +%% PROBLEM TYPE +switch app.PD.ProblemType + case 'TP' % * TP: Equilibrium composition at defined T and p + app.PD.ProblemType = 'TP'; + app.PD.pP.value = app.PD.pR.value; +% app.PD.TP.value = [300:10:2000]; + app.PD.TP.value = 2000; + case 'HP' % * HP: Adiabatic T and composition at constant p + app.PD.ProblemType = 'HP'; + app.PD.pP.value = app.PD.pR.value; + case 'SP' % * SP: Isentropic (i.e., adiabatic) compression/expansion to a specified p + app.PD.ProblemType = 'SP'; + app.PD.pP.value = 10:1:50; app.PD.phi.value = 1*ones(1,length(app.PD.pP.value)); +% app.PD.pP.value = 10*ones(1,length(app.PD.phi.value)); + case 'TV' % * TV: Equilibrium composition at defined T and constant v + app.PD.ProblemType = 'TV'; + app.PD.TP.value = 2000; + app.PD.pP.value = app.PD.pR.value; % guess + case 'EV' % * EV: Equilibrium composition at Adiabatic T and constant v + app.PD.ProblemType = 'EV'; + app.PD.pP.value = app.PD.pR.value; + % app.PD.pR.value = logspace(0,2,20); app.PD.phi.value = 1*ones(1,length(app.PD.pR.value)); + case 'SV' % * SV: Isentropic (i.e., fast adiabatic) compression/expansion to a specified v + app.PD.ProblemType = 'SV'; + % REMARK! vP_vR > 1 --> expansion, vP_vR < 1 --> compression + app.PD.vP_vR.value = 0.5:0.01:2; app.PD.phi.value = 1*ones(1,length(app.PD.vP_vR.value)); + case 'SHOCK_I' % * SHOCK_I: CALCULATE PLANAR INCIDENT SHOCK WAVE + app.PD.ProblemType = 'SHOCK_I'; + u1 = logspace(2, 5, 500); +% u1 = u1(u1<16000); u1 = u1(u1>=360); + u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579,8111, 9500 ,12328, 16237]; +% u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579]; +% u1 = linspace(360, 9000, 1000); +% u1 = 16000; + app.PD.u1.value = u1; app.PD.phi.value = ones(1,length(app.PD.u1.value)); + case 'SHOCK_R' % * SHOCK_R: CALCULATE PLANAR POST-REFLECTED SHOCK STATE + app.PD.ProblemType = 'SHOCK_R'; + u1 = linspace(400, 6000, 1000); +% u1 = 2000; + app.PD.u1.value = u1; app.PD.phi.value = ones(1,length(app.PD.u1.value)); + case 'DET' % * DET: CALCULATE CHAPMAN-JOUGET STATE (CJ UPPER STATE) + app.PD.ProblemType = 'DET'; +% app.PD.TR_vector.value = app.PD.TR.value; + case 'DET_OVERDRIVEN' % * DET_OVERDRIVEN: CALCULATE OVERDRIVEN DETONATION + app.PD.ProblemType = 'DET_OVERDRIVEN'; + app.PD.overdriven.value = 1:1:5; +end +%% CONSTANT +app.C.l_phi = length(app.PD.phi.value); +tic +for i=app.C.l_phi:-1:1 +%% DEFINE FUEL +% app.PD.S_Fuel = {'CH4'}; app.PD.N_Fuel = 1; +app = Define_F(app); +%% DEFINE OXIDIZER +app.PD.S_Oxidizer = {'O2'}; app.PD.N_Oxidizer = app.PD.phi_t/app.PD.phi.value(i); +app = Define_O(app); +%% DEFINE DILUENTS/INERTS +app.PD.proportion_N2_O2 = 79/21; +% app.PD.S_Inert = {'N2'}; app.PD.N_Inert = app.PD.phi_t/app.PD.phi.value(i) * app.PD.proportion_N2_O2; +app = Define_I(app); +%% COMPUTE PROPERTIES +app = Define_FOI(app, i); +%% PROBLEM TYPE +app = SolveProblem(app, i); +%% DISPLAY RESULTS COMMAND WINDOW +results(app, i); +end +toc +%% DISPLAY RESULTS (PLOTS) +app.Misc.display_species = {}; +% app.Misc.display_species = {'CO','CO2','H','HO2','H2','H2O','NO','NO2','N2','O','OH','O2','Cbgrb'}; +closing(app); \ No newline at end of file From 0da525b19fccea4ad8b8125e40722002eab35123 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Thu, 23 Sep 2021 16:08:20 +0200 Subject: [PATCH 21/22] Update: testing (comment) --- Combustion_Toolbox.m | 32 ++++++++++++++++++-------------- 1 file changed, 18 insertions(+), 14 deletions(-) diff --git a/Combustion_Toolbox.m b/Combustion_Toolbox.m index 911f70df..4634037c 100644 --- a/Combustion_Toolbox.m +++ b/Combustion_Toolbox.m @@ -28,27 +28,30 @@ %% INITIALIZE % app = App('Soot formation'); % app = App('HC/02/N2'); -% app = App('HC/02/N2 extended'); +app = App('HC/02/N2 extended'); % app = App('HC/02/N2 rich'); % app = App('Ideal_air'); % app = App('Hydrogen'); % app = App({'O2','N2','O','O3','N','NO','NO2','NO3','N2O','N2O3','N2O4','N3', ... % 'eminus', 'Nplus', 'Nplus', 'NOplus', 'NO2minus', 'NO3minus', 'N2plus', 'N2minus', 'N2Oplus', ... % 'Oplus', 'Ominus', 'O2plus', 'O2minus'}); - app = App({'N2', 'N', 'N3', 'eminus', 'N2plus', 'N2minus', 'Nplus', 'Nplus'}); -% app = App({'N2', 'N', 'N3'}); +% app = App({'N2', 'N', 'N3', 'eminus', 'N2plus', 'N2minus', 'Nplus', 'Nplus'}); +% app = App({'H2', 'H'}); +% app = App({'O3','O2', 'O', 'Oplus', 'Ominus', 'O2plus', 'O2minus', 'eminus'}); +% app = App({'H2', 'H', 'Hplus', 'Hminus', 'H2plus', 'H2minus', 'eminus'}); +% app = App({'N2'}); %% PROBLEM CONDITIONS app.PD.TR.value = 300; -app.PD.pR.value = 1.01325; +app.PD.pR.value = 1.01325 * 51.034; % app.PD.phi.value = 0.5:0.01:2; -app.PD.phi.value = 2; +app.PD.phi.value = 1; %% PROBLEM TYPE switch app.PD.ProblemType case 'TP' % * TP: Equilibrium composition at defined T and p app.PD.ProblemType = 'TP'; app.PD.pP.value = app.PD.pR.value; % app.PD.TP.value = [300:10:2000]; - app.PD.TP.value = 2000; + app.PD.TP.value = 3500; case 'HP' % * HP: Adiabatic T and composition at constant p app.PD.ProblemType = 'HP'; app.PD.pP.value = app.PD.pR.value; @@ -70,12 +73,13 @@ app.PD.vP_vR.value = 0.5:0.01:2; app.PD.phi.value = 1*ones(1,length(app.PD.vP_vR.value)); case 'SHOCK_I' % * SHOCK_I: CALCULATE PLANAR INCIDENT SHOCK WAVE app.PD.ProblemType = 'SHOCK_I'; -% u1 = logspace(2, 5, 500); -% u1 = u1(u1<9000); u1 = u1(u1>=360); -% u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579,8111,10000,12328]; -% u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579]; + u1 = logspace(2, 5, 500); + u1 = u1(u1<10000); u1 = u1(u1>=360); +% u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579,8111,9500,12328,15999,18421,21210,24421,28118,32375,37276,42919,49417,56899,65513]; +% u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579,8111,9500, 10500]; +% u1 = [356,433,534,658,811,1000,1233,1520,1874,2310,2848,3511,4329,5337,6579,8111,9500]; % u1 = linspace(360, 9000, 1000); - u1 = 9000; +% u1 = 10000; app.PD.u1.value = u1; app.PD.phi.value = ones(1,length(app.PD.u1.value)); case 'SHOCK_R' % * SHOCK_R: CALCULATE PLANAR POST-REFLECTED SHOCK STATE app.PD.ProblemType = 'SHOCK_R'; @@ -94,14 +98,14 @@ tic for i=app.C.l_phi:-1:1 %% DEFINE FUEL -% app.PD.S_Fuel = {'CH4'}; app.PD.N_Fuel = 1; +app.PD.S_Fuel = {'N2H4'}; app.PD.N_Fuel = 1; app = Define_F(app); %% DEFINE OXIDIZER -% app.PD.S_Oxidizer = {'O2'}; app.PD.N_Oxidizer = app.PD.phi_t/app.PD.phi.value(i); +app.PD.S_Oxidizer = {'O2'}; app.PD.N_Oxidizer = app.PD.phi_t/app.PD.phi.value(i); app = Define_O(app); %% DEFINE DILUENTS/INERTS app.PD.proportion_N2_O2 = 79/21; -app.PD.S_Inert = {'N2'}; app.PD.N_Inert = app.PD.phi_t/app.PD.phi.value(i) * app.PD.proportion_N2_O2; +% app.PD.S_Inert = {'N2'}; app.PD.N_Inert = app.PD.phi_t/app.PD.phi.value(i) * app.PD.proportion_N2_O2; app = Define_I(app); %% COMPUTE PROPERTIES app = Define_FOI(app, i); From 04a65f1fecc94a3e35bdeb0b0fd2e09fad678980 Mon Sep 17 00:00:00 2001 From: Alberto Cuadra Lara Date: Thu, 23 Sep 2021 16:09:05 +0200 Subject: [PATCH 22/22] Update: Last update --- Combustion_Toolbox.m | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Combustion_Toolbox.m b/Combustion_Toolbox.m index 4634037c..183e3556 100644 --- a/Combustion_Toolbox.m +++ b/Combustion_Toolbox.m @@ -1,5 +1,5 @@ %{ -COMBUSTION TOOLBOX @v0.3.4-beta +COMBUSTION TOOLBOX @v0.3.4 Type of problems: * TP ------> Equilibrium composition at defined T and p @@ -19,7 +19,7 @@ PhD Candidate - Group Fluid Mechanics Universidad Carlos III de Madrid -Last update Fri Sep 21 2021 +Last update Sep 23 2021 ---------------------------------------------------------------------- %}