minor update to adm1 pH solvers

QSD-Group · Jun 14, 2024 · 48372d2 · 48372d2
1 parent 081bf14
commit 48372d2
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Showing 3 changed files with 11 additions and 22 deletions.
diff --git a/qsdsan/processes/_adm1.py b/qsdsan/processes/_adm1.py
@@ -219,10 +219,7 @@ def solve_pH(state_arr, Ka, unit_conversion):
     h = brenth(acid_base_rxn, 1e-14, 1.0,
             args=(weak_acids, Ka),
             xtol=1e-12, maxiter=100)
-    nh3 = Ka[1] * weak_acids[2] / (Ka[1] + h)
-    co2 = weak_acids[3] - Ka[2] * weak_acids[3] / (Ka[2] + h)
-    return h, nh3, co2
-
+    return h
 rhos_adm1 = lambda state_arr, params: _rhos_adm1(state_arr, params, h=None)
 
 def _rhos_adm1(state_arr, params, h=None):
@@ -278,13 +275,10 @@ def _rhos_adm1(state_arr, params, h=None):
     if S_va > 0: rhos[7] *= 1/(1+S_bu/S_va)
     if S_bu > 0: rhos[8] *= 1/(1+S_va/S_bu)
 
-    if h is None:
-        h, nh3, co2 = solve_pH(state_arr, Ka, unit_conversion)
-    else:
-        nh3 = Ka[1] * S_IN * unit_conversion[10] / (Ka[1] + h)
-        S_IC = state_arr[9] * unit_conversion[9]
-        co2 = S_IC - Ka[2] * S_IC / (Ka[2] + h)
-    biogas_S[-1] = co2 / unit_conversion[9]
+    if h is None: h = solve_pH(state_arr, Ka, unit_conversion)
+    nh3 = S_IN * unit_conversion[10] * Ka[1] / (Ka[1] + h)
+    co2 = state_arr[9] * h / (Ka[2] + h)
+    biogas_S[-1] = co2
 
     Iph = Hill_inhibit(h, pH_ULs, pH_LLs)
     Iin = substr_inhibit(S_IN, KS_IN)

diff --git a/qsdsan/processes/_adm1_p_extension.py b/qsdsan/processes/_adm1_p_extension.py
@@ -114,9 +114,7 @@ def solve_pH(state_arr, Ka, unit_conversion):
     h = brenth(acid_base_rxn, 1e-14, 1.0,
             args=(weak_acids, Ka),
             xtol=1e-12, maxiter=100)
-    nh3 = Ka[1] * weak_acids[4] / (Ka[1] + h)
-    co2 = weak_acids[6] - Ka[3] * weak_acids[6] / (Ka[3] + h)
-    return h, nh3, co2
+    return h
 
 rhos_adm1_p_extension = lambda state_arr, params: _rhos_adm1_p_extension(state_arr, params, h=None)
 
@@ -219,13 +217,10 @@ def _rhos_adm1_p_extension(state_arr, params, h=None):
     biogas_S = state_arr[7:10].copy()
     biogas_p = R * T_op * state_arr[34:37]
 
-    if h is None:
-        h, nh3, co2 = solve_pH(state_arr, Ka, unit_conversion)
-    else:
-        nh3 = Ka[1] * S_IN * unit_conversion[10] / (Ka[1] + h)
-        S_IC = state_arr[9] * unit_conversion[9]
-        co2 = S_IC - Ka[3] * S_IC / (Ka[3] + h)
-    biogas_S[-1] = co2 / unit_conversion[9]
+    if h is None: h = solve_pH(state_arr, Ka, unit_conversion)
+    nh3 = S_IN * unit_conversion[10] * Ka[1] / (Ka[1] + h)
+    co2 = state_arr[9] * h / (Ka[3] + h)
+    biogas_S[-1] = co2
 
     Iph = Hill_inhibit(h, pH_ULs, pH_LLs)
     Iin = substr_inhibit(S_IN, KS_IN)

diff --git a/qsdsan/sanunits/_anaerobic_reactor.py b/qsdsan/sanunits/_anaerobic_reactor.py
@@ -571,7 +571,7 @@ def h2_stoichio(state_arr):
                 grad_dydt_Sh2_AD = self.model.grad_dydt_Sh2_AD
                 def solve_h2(QC, S_in, T):
                     Ka = params['Ka_base'] * T_correction_factor(params['T_base'], T, params['Ka_dH'])
-                    h, nh3, co2 = solve_pH(QC, Ka, unit_conversion)
+                    h = solve_pH(QC, Ka, unit_conversion)
                     S_h2_0 = QC[h2_idx]
                     S_h2_in = S_in[h2_idx]
                     S_h2 = newton(dydt_Sh2_AD, S_h2_0, grad_dydt_Sh2_AD,