fix mADM1-ASM2d charge balances

QSD-Group · May 31, 2024 · 57954af · 57954af
1 parent bef8afd
commit 57954af
Showing 1 changed file with 8 additions and 9 deletions.
diff --git a/qsdsan/sanunits/_junction.py b/qsdsan/sanunits/_junction.py
@@ -1985,7 +1985,7 @@ def madm12asm2d(adm_vals):
 
             # Step 0: snapshot of charged components
             # Not sure about charge on X_PP, S_Mg, S_K (PHA and PAO would have zero charge)
-            # X_PP is charge-neutral
+            # X_PP in ADM1 is charge neutral
             _ions = np.array([S_IN, S_IC, S_IP, S_Mg, S_K, S_ac, S_pro, S_bu, S_va])
 
             # Step 1a: convert biomass and inert particulates into X_S and X_I 
@@ -2322,9 +2322,11 @@ def madm12asm2d(adm_vals):
 
             # _ions = np.array([S_IN, S_IC, S_IP, S_Mg, S_K, S_ac, S_pro, S_bu, S_va])
 
-            adm_alphas = np.array([self.alpha_IN, self.alpha_IC, self.alpha_IP, 2, 1, *self.alpha_vfa])
+            adm_alphas = np.array([self.alpha_IN, self.alpha_IC, self.alpha_IP, 
+                                   2/24, 1/39, *self.alpha_vfa]) #!!! should be in unit of charge per g
             adm_charge = np.dot(_ions, adm_alphas)
-            S_ALK = (adm_charge - (S_NH4/14 - S_A/64 - S_NO3/14 - 1.5*S_PO4/31))*(-12)
+            #!!! X_PP in ASM2d has negative charge, to compensate for the absent variables S_K & S_Mg
+            S_ALK = (adm_charge - (S_NH4/14 - S_A/64 - S_NO3/14 - 1.5*S_PO4/31 - X_PP/31))*(-12)
 
             asm_vals[asm_ions_idx[-1]] = S_ALK
 
@@ -2662,7 +2664,7 @@ def asm2d2madm1(asm_vals):
             _salk = S_ALK  
             _spo4 = S_PO4
             _sa = S_A 
-            # _xpp = X_PP
+            _xpp = X_PP
 
             # Step 1: remove any remaining COD demand
             O2_coddm = S_O2
@@ -3063,16 +3065,13 @@ def asm2d2madm1(asm_vals):
             adm_vals = f_corr(asm_vals, adm_vals)
 
             # Step 7: charge balance
-            asm_charge = - _sa/64 + _snh4/14 - _sno3/14 - 1.5*_spo4/31 - _salk# - _xpp/31 #Based on page 84 of IWA ASM handbook
+            asm_charge = - _sa/64 + _snh4/14 - _sno3/14 - 1.5*_spo4/31 - _salk - _xpp/31 #Based on page 84 of IWA ASM handbook
+            S_IN, S_IP = adm_vals[adm_ions_idx[:2]]
 
             #!!! charge balance should technically include VFAs, S_K, S_Mg,
             # but since their concentrations are assumed zero it is acceptable.
-
-            S_IN, S_IP = adm_vals[adm_ions_idx[:2]]
-
             S_IC = (asm_charge - S_IN*self.alpha_IN - S_IP*self.alpha_IP)/self.alpha_IC
             proton_charge = 10**(-self.pKa[0]+self.pH) - 10**(-self.pH) # self.pKa[0] is pKw
-            # proton_charge = (OH)^-1 - (H)^+1
             # net_Scat = Scat - San
             net_Scat = asm_charge + proton_charge