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- added sulfat ion

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jens
2023-06-14 13:50:03 +02:00
parent 83132ff589
commit 89e2cafd44
2 changed files with 62 additions and 48 deletions
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brew/water_constants.m
+45 -36
View File
@@ -1,14 +1,16 @@
i_H = 1;
i_C = 2;
i_O = 3;
i_Na = 4;
i_Cl = 5;
i_Ca = 6;
i_Mg = 7;
i_S = 8;
i_P = 9;
N_mol = 9;
EL_H = 1;
EL_C = 2;
EL_O = 3;
EL_Na = 4;
EL_Cl = 5;
EL_Ca = 6;
EL_Mg = 7;
EL_S = 8;
EL_P = 9;
EL_SO4 = 10;
EL_COUNT = 10;
# Elements
M_H = 1.00794; % g/mol
M_C = 12.0107; % g/mol
M_O = 15.9994; % g/mol
@@ -19,33 +21,20 @@ M_Mg = 24.305; % g/mol
M_S = 32.06; % g/mol
M_P = 30.9738; % g/mol
mol_masses = zeros(1, N_mol);
mol_masses(i_H) = M_H;
mol_masses(i_C) = M_C;
mol_masses(i_O) = M_O;
mol_masses(i_Na) = M_Na;
mol_masses(i_Cl) = M_Cl;
mol_masses(i_Ca) = M_Ca;
mol_masses(i_Mg) = M_Mg;
mol_masses(i_S) = M_S;
mol_masses(i_P) = M_P;
# Ions
M_SO4 = M_S+4*M_O; % g/mol
# Create single elements [g/mol]
M_EL_Ca = create_mol([i_Ca], [1], mol_masses);
M_EL_Mg = create_mol([i_Mg], [1], mol_masses);
M_EL_Na = create_mol([i_Na], [1], mol_masses);
M_EL_Cl = create_mol([i_Cl], [1], mol_masses);
M_EL_S = create_mol([i_S], [1], mol_masses);
# Create common used compounds [g/mol]
M_CaSO4 = create_mol([i_Ca i_S i_O], [1 1 4], mol_masses);
M_CaCl2 = create_mol([i_Ca i_Cl], [1 2], mol_masses);
M_NaCl = create_mol([i_Na i_Cl], [1 1], mol_masses);
M_MgSO4 = create_mol([i_Mg i_S i_O], [1 1 4], mol_masses);
M_NaHCO3 = create_mol([i_Na i_H i_C i_O], [1 1 1 3], mol_masses);
M_HCl = create_mol([i_H i_Cl], [1 1], mol_masses);
M_H2SO4 = create_mol([i_H i_S i_O], [2 1 4], mol_masses);
M_H2O = create_mol([i_H i_O], [2 1], mol_masses);
mol_masses = zeros(1, EL_COUNT);
mol_masses(EL_H) = M_H;
mol_masses(EL_C) = M_C;
mol_masses(EL_O) = M_O;
mol_masses(EL_Na) = M_Na;
mol_masses(EL_Cl) = M_Cl;
mol_masses(EL_Ca) = M_Ca;
mol_masses(EL_Mg) = M_Mg;
mol_masses(EL_S) = M_S;
mol_masses(EL_P) = M_P;
mol_masses(EL_SO4) = M_SO4;
function mol = create_mol(indices, n, mol_masses)
N = length(mol_masses);
@@ -53,6 +42,26 @@ function mol = create_mol(indices, n, mol_masses)
mol(indices) = n.*mol_masses(indices);
endfunction
# Create single elements [g/mol]
M_EL_Ca = create_mol([EL_Ca], [1], mol_masses);
M_EL_Mg = create_mol([EL_Mg], [1], mol_masses);
M_EL_Na = create_mol([EL_Na], [1], mol_masses);
M_EL_Cl = create_mol([EL_Cl], [1], mol_masses);
M_EL_S = create_mol([EL_S], [1], mol_masses);
# Create single ions [g/mol]
M_EL_SO4 = create_mol([EL_SO4], [1], mol_masses);
# Create common used compounds [g/mol]
M_CaSO4 = create_mol([EL_Ca EL_SO4], [1 1], mol_masses);
M_CaCl2 = create_mol([EL_Ca EL_Cl], [1 2], mol_masses);
M_NaCl = create_mol([EL_Na EL_Cl], [1 1], mol_masses);
M_MgSO4 = create_mol([EL_Mg EL_SO4], [1 1], mol_masses);
M_NaHCO3 = create_mol([EL_Na EL_H EL_C EL_O], [1 1 1 3], mol_masses);
M_HCl = create_mol([EL_H EL_Cl], [1 1], mol_masses);
M_H2SO4 = create_mol([EL_H EL_SO4], [2 1], mol_masses);
M_H2O = create_mol([EL_H EL_O], [2 1], mol_masses);
function mol = create_vec(indices, quantity, N)
mol = zeros(1, N);
mol(indices) = quantity;
brew/water_optimizer.m
+17 -12
View File
@@ -31,52 +31,56 @@ water_constants()
k_Ca_0_mg = 94.0; % mg/l
k_Mg_0_mg = 18.1; % mg/l
k_Na_0_mg = 3.6; % mg/l
k_S_0_mg = 44.1; % mg/l
k_Cl_0_mg = 4.6; % mg/l
k_SO4_0_mg = 44.1; % mg/l
k_HCO3_0_mmol = 5.5; % mmol/l
# Profile from tap water (Debug)
k_Ca_0_mg = 100; % mg/l
k_Mg_0_mg = 20; % mg/l
k_Na_0_mg = 5; % mg/l
k_S_0_mg = 50; % mg/l
k_Cl_0_mg = 5; % mg/l
k_SO4_0_mg = 50; % mg/l
# Target Profile
k_Ca_1_mg = 50; % mg/l
k_Mg_1_mg = 20; % mg/l
k_Mg_1_mg = 2; % mg/l
k_Na_1_mg = 40; % mg/l
k_Cl_1_mg = 100; % mg/l
k_S_1_mg = 50; % mg/l
k_SO4_1_mg = 50; % mg/l
# Tap water: Calc Stoffmenge/l [mmol/l]
n_Ca_0 = k_Ca_0_mg/sum(M_EL_Ca);
n_Mg_0 = k_Mg_0_mg/sum(M_EL_Mg);
n_Na_0 = k_Na_0_mg/sum(M_EL_Na);
n_Cl_0 = k_Cl_0_mg/sum(M_EL_Cl);
n_S_0 = k_S_0_mg/sum(M_EL_S);
n_SO4_0 = k_SO4_0_mg/sum(M_EL_SO4);
# Target: Calc Stoffmenge/l [mmol/l]
n_Ca_1 = k_Ca_1_mg/sum(M_EL_Ca);
n_Mg_1 = k_Mg_1_mg/sum(M_EL_Mg);
n_Na_1 = k_Na_1_mg/sum(M_EL_Na);
n_Cl_1 = k_Cl_1_mg/sum(M_EL_Cl);
n_S_1 = k_S_1_mg/sum(M_EL_S);
n_SO4_1 = k_SO4_1_mg/sum(M_EL_SO4);
# Initial profile
m_A0 = k_ve*create_mol([i_Ca i_Mg i_Na i_Cl i_S], [n_Ca_0 n_Mg_0 n_Na_0 n_Cl_0 n_S_0], mol_masses)
m_A0 = k_ve*create_mol([EL_Ca EL_Mg EL_Na EL_Cl EL_SO4], [n_Ca_0 n_Mg_0 n_Na_0 n_Cl_0 n_SO4_0], mol_masses);
# Target profile
m_T = create_mol([i_Ca i_Mg i_Na i_Cl i_S], [n_Ca_1 n_Mg_1 n_Na_1 n_Cl_1 n_S_1], mol_masses)
m_T = create_mol([EL_Ca EL_Mg EL_Na EL_Cl EL_SO4], [n_Ca_1 n_Mg_1 n_Na_1 n_Cl_1 n_SO4_1], mol_masses);
if TEST_SUITE == 1,
# Create molar masses of allowed substances, easy
Mp = [M_EL_Ca; M_EL_Mg; M_EL_Na; M_EL_Cl; M_EL_S];
Mp = [M_EL_Ca; M_EL_Mg; M_EL_Na; M_EL_Cl; M_EL_SO4];
end
if TEST_SUITE == 2,
# Create molar masses of allowed substances, difficult
Mp = [M_CaSO4+2*M_H2O; M_CaCl2+2*M_H2O; M_MgSO4+7*M_H2O; M_NaCl; M_HCl]
Mp = [M_CaSO4+2*M_H2O; M_CaCl2+2*M_H2O; M_MgSO4+7*M_H2O; M_NaCl; M_HCl];
Mp = [M_CaCl2+2*M_H2O; M_MgSO4+7*M_H2O; M_NaCl; M_HCl];
Mp = [M_CaCl2+2*M_H2O; M_MgSO4+7*M_H2O; M_NaCl];
Mp = [M_CaSO4+2*M_H2O; M_CaCl2+2*M_H2O; M_NaCl];
#Mp = [M_MgSO4+7*M_H2O; M_CaCl2+2*M_H2O; M_NaCl];
end
# Init vecfit vars
@@ -85,7 +89,7 @@ end
na = zeros(N_subst, 1);
# ignore oxygen
mask = create_mol([i_Ca i_Mg i_S i_Cl i_Na], [1 1 1 1 1], mol_masses) > 0;
mask = m_T > 0;
_dn = [];
CONV_COUNTER_RELOAD = 20;
@@ -108,10 +112,11 @@ while true,
end
plot(1:length(_dn), _dn); grid();
title("Distance"); xlabel("Iteration"); ylabel("Dn")
m_A1
Dn1
m_elem=sum(Mp.*na)
m_subst_add_g_per_hl = na.*sum(Mp,2)/1000*100
m_T
m_A1
endfunction