From a2801feda5b3eab634f3868ecc9bfa6cd01e5067 Mon Sep 17 00:00:00 2001 From: Joy Zhang Date: Mon, 21 Oct 2024 10:58:59 -0700 Subject: [PATCH] add tests for junctions --- tests/test_junctions.py | 497 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 497 insertions(+) create mode 100644 tests/test_junctions.py diff --git a/tests/test_junctions.py b/tests/test_junctions.py new file mode 100644 index 00000000..3edad88b --- /dev/null +++ b/tests/test_junctions.py @@ -0,0 +1,497 @@ +# -*- coding: utf-8 -*- +''' +EXPOsan: Exposition of sanitation and resource recovery systems + +This module is developed by: + + Joy Zhang + + Yalin Li + +This module is under the University of Illinois/NCSA Open Source License. +Please refer to https://github.com/QSD-Group/EXPOsan/blob/main/LICENSE.txt +for license details. + +Reference: +.. [1] Alex, J.; Benedetti, L.; Copp, J. B.; Gernaey, K. V.; Jeppsson, U.; + Nopens, I.; Pons, M. N.; Rosen, C.; Steyer, J. P.; Vanrolleghem, P. A. + Benchmark Simulation Model No. 2 (BSM2). + http://iwa-mia.org/wp-content/uploads/2022/09/TR3_BSM_TG_Tech_Report_no_3_BSM2_General_Description.pdf. +.. [2] Flores-Alsina, X., Solon, K., Kazadi Mbamba, C., Tait, S., Gernaey, K. v., + Jeppsson, U., & Batstone, D. J. (2016). Modelling phosphorus (P), + sulfur (S) and iron (Fe) interactions for dynamic simulations of anaerobic + digestion processes. Water Research, 95, 370–382. + https://doi.org/10.1016/J.WATRES.2016.03.012 + +''' +#%% + +def test_adm1_junctions(): + + import qsdsan as qs, numpy as np + from numpy.testing import assert_allclose as ac + from qsdsan import ( + processes as pc, + sanunits as su, + WasteStream, + ) + from qsdsan.utils import ospath, load_data + from exposan.bsm2 import data_path + + matlab_preAD_adm = { + 'S_su': 0.0, # monosacharides (kg COD/m3) + 'S_aa': 0.04388, # amino acids (kg COD/m3) + 'S_fa': 0.0, # long chain fatty acids (LCFA) (kg COD/m3) + 'S_va': 0.0, # total valerate (kg COD/m3) + 'S_bu': 0.0, # total butyrate (kg COD/m3) + 'S_pro': 0.0, # total propionate (kg COD/m3) + 'S_ac': 0.0, # total acetate (kg COD/m3) + 'S_h2': 0.0, # hydrogen gas (kg COD/m3) + 'S_ch4': 0.0, # methane gas (kg COD/m3) + 'S_IC': 0.0079326*12, # inorganic carbon (kmole C/m3 -> kg C/m3) 0.0951912 + 'S_IN': 0.0019721*14, # inorganic nitrogen (kmole N/m3 -> kg N/m3) 0.0276094 + 'S_I': 0.028067, # soluble inerts (kg COD/m3) + 'X_c': 0.0, # composites (kg COD/m3) + 'X_ch': 3.7236, # carbohydrates (kg COD/m3) + 'X_pr': 15.9235, # proteins (kg COD/m3) + 'X_li': 8.047, # lipids (kg COD/m3) + 'X_su': 0.0, # sugar degraders (kg COD/m3) + 'X_aa': 0.0, # amino acid degraders (kg COD/m3) + 'X_fa': 0.0, # LCFA degraders (kg COD/m3) + 'X_c4': 0.0, # valerate and butyrate degraders (kg COD/m3) + 'X_pro': 0.0, # propionate degraders (kg COD/m3) + 'X_ac': 0.0, # acetate degraders (kg COD/m3) + 'X_h2': 0.0, # hydrogen degraders (kg COD/m3) + 'X_I': 17.0106, # particulate inerts (kg COD/m3) + 'S_cat': 0.0, # cations (base) (kmole/m3) + 'S_an': 0.0052101, # anions (acid) (kmole/m3) + # 'Q': 178.4674, # Flow rate (m3/d) + } + + matlab_postAD_adm = { + 'S_su': 0.012394, + 'S_aa': 0.0055432, + 'S_fa': 0.10741, + 'S_va': 0.012333, + 'S_bu': 0.014003, + 'S_pro': 0.017584, + 'S_ac': 0.089315, + 'S_h2': 2.5055e-07, + 'S_ch4': 0.05549, + 'S_IC': 0.095149*12, + 'S_IN': 1.3226, + 'S_I': 0.13087, + 'X_c': 0.10792, + 'X_ch': 0.020517, + 'X_pr': 0.08422, + 'X_li': 0.043629, + 'X_su': 0.31222, + 'X_aa': 0.93167, + 'X_fa': 0.33839, + 'X_c4': 0.33577, + 'X_pro': 0.10112, + 'X_ac': 0.67724, + 'X_h2': 0.28484, + 'X_I': 17.2162, + 'S_cat': 0., #-4.0789e-34, + 'S_an': 0.0052101 + } + + matlab_postAD_asm = { + 'S_I': 130.867, # soluble inert organic matter, mg COD/l + 'S_S': 258.5789, # readily biodegradable substrate, mg COD/l + 'X_I': 17216.2434, # particulate inert organic matter, mg COD/l + 'X_S': 2611.4843, # slowly biodegradable substrate, mg COD/l + 'X_BH': 0.0, # active heterotrophic biomass, mg COD/l + 'X_BA': 0.0, # active autotrophic biomass, mg COD/l + 'X_P': 626.0652, # particulate products arising from biomass decay, mg COD/l + 'S_O': 0.0, # dissolved O2, mg -COD/l + 'S_NO': 0.0, # nitrate and nitrite nitrogen, mg N/L + 'S_NH': 1442.7882, # ammonium, mg N/L + 'S_ND': 0.54323, # soluble biodegradable organic nitrogen + 'X_ND': 100.8668, # particulate biodegradable organic nitrogen, mg N/l + 'S_ALK': 97.8459*12, # alkalinity, assumed to be HCO3-, 97.8459, mol HCO3/m3 -> g C/m3 + 'S_N2': 0.0, # dissolved O2 + # 'Q': 178.4674, # Flow rate, m3/d + } + + + adm1init = load_data(ospath.join(data_path, 'adm1init.csv'), index_col=0).to_dict('index') + asm1_default_parameters = dict( + mu_H = 4.0, + K_S = 10.0, + K_OH = 0.2, + K_NO = 0.5, + b_H = 0.3, + mu_A = 0.5, + K_NH = 1.0, + K_OA = 0.4, + b_A = 0.05, + eta_g = 0.8, + k_a = 0.05, + k_h = 3.0, + K_X = 0.1, + eta_h = 0.8, + Y_H = 0.67, + Y_A = 0.24, + f_P = 0.08, + i_XB = 0.08, + i_XP = 0.06, + fr_SS_COD = 0.75 + ) + + T = 273.15 + 35 + cmps_asm1 = pc.create_asm1_cmps() + asm1 = pc.ASM1(components=cmps_asm1, **asm1_default_parameters) + preAD_asm = WasteStream('preAD_asm', T=T) + preAD_asm.set_flow_by_concentration( + flow_tot=178.4674, + concentrations=dict( + S_I = 28.0665, + S_S = 48.9526, + X_I = 10361.7101, + X_S = 20375.0176, + X_BH = 10210.0698, + X_BA = 553.2808, + X_P = 3204.6601, + S_O = 0.25225, + S_NO = 1.6871, + S_NH = 28.9098, + S_ND = 4.6834, + X_ND = 906.0933, + S_ALK = 7.1549*12 + ), + units=('m3/d', 'mg/L') + ) + thermo_asm1 = qs.get_thermo() + cmps_adm1 = pc.create_adm1_cmps() + adm1 = pc.ADM1() + cmps_adm1.X_I.i_N = cmps_asm1.X_I.i_N # slight difference + cmps_adm1.refresh_constants() + thermo_adm1 = qs.get_thermo() + + J1 = su.ASMtoADM('J1', upstream=preAD_asm, downstream='preAD_adm', + thermo=thermo_adm1, isdynamic=True, adm1_model=adm1,#) + T=T, pH=7.2631) + AD1 = su.AnaerobicCSTR('AD1', ins=J1-0, outs=('biogas', 'postAD_adm'), + isdynamic=True, V_liq=3400, V_gas=300, T=T, + model=adm1,) + AD1.set_init_conc(**adm1init['AD1']) + # Switch back to ASM1 components + J2 = su.ADMtoASM('J2', upstream=AD1-1, downstream='postAD_asm', + thermo=thermo_asm1, isdynamic=True, adm1_model=adm1) + J2.bio_to_xs = 0.79 + qs.set_thermo(thermo_asm1) + + sys = qs.System(path=(J1, AD1, J2)) + sys.simulate(state_reset_hook='reset_cache', t_span=(0, 200), method='BDF') + fs = sys.flowsheet.stream + + for ws in sys.streams: + ws.state[ws.state < 2.2e-16] = 0 + + ac(cmps_adm1.kwarray(matlab_preAD_adm)[:-1]*1e3, fs.preAD_adm.state[:-2], rtol=1e-4) + ac(cmps_adm1.kwarray(matlab_postAD_adm)[:-1]*1e3, fs.postAD_adm.state[:-2], rtol=1e-2) + ac(cmps_asm1.kwarray(matlab_postAD_asm)[:-1], fs.postAD_asm.state[:-2], rtol=1e-3) + + h2 = cmps_adm1.S_h2 + ch4 = cmps_adm1.S_ch4 + co2 = cmps_adm1.S_IC + assert np.isclose(AD1.state['S_h2_gas'] * h2.chem_MW / h2.i_mass, 1.1032e-5, rtol=1e-3) + assert np.isclose(AD1.state['S_ch4_gas'] * ch4.chem_MW / ch4.i_mass, 1.6535, rtol=1e-2) + assert np.isclose(AD1.state['S_IC_gas'], 0.01354, rtol=1e-2) + assert np.isclose(AD1.outs[1].pH, 7.2631, rtol=1e-3) + + assert np.isclose(fs.biogas.imass['S_h2']*24 * h2.i_mass, 0.0035541, rtol=1e-2) + assert np.isclose(fs.biogas.imass['S_ch4']*24 * ch4.i_mass, 1065.3523, rtol=1e-2) + assert np.isclose(fs.biogas.imass['S_IC']*24 * co2.i_mass, 1535.4118, rtol=1e-2) + + sys.flowsheet.clear() + +#%% +def test_adm1p_junctions(): + import numpy as np + from numpy.testing import assert_allclose as ac + from chemicals.elements import molecular_weight as get_mw + from qsdsan import sanunits as su, processes as pc, WasteStream, System, get_thermo + # from qsdsan.utils import load_data, ospath, time_printer + # from exposan.bsm2 import data_path + + Q = 190 # influent flowrate [m3/d] + HRT = 20 + V_liq = Q*HRT + V_gas = 0.088*V_liq + Temp = 273.15+35 # temperature [K] + C_mw = get_mw({'C':1}) + N_mw = get_mw({'N':1}) + P_mw = get_mw({'P':1}) + struv_mw = get_mw(dict(Mg=1, N=1, H=4, P=1, O=4)) + # adm1init = load_data(ospath.join(data_path, 'adm1init.csv'), index_col=0).to_dict('index') + + # Table 1.1 [mg/L], Flores-Alsina et al., 2016. Appendix + inf_asm2d = dict( + S_O2=0, + S_F=26.44, + S_A=17.66, + S_I=27.23, + S_NH4=18.58, + S_N2=5.07, + S_NO3=0.02, + S_PO4=4.69, + S_IC=78.99, + X_I=10964.41, + X_S=19084.76, + X_H=9479.39, + X_PAO=3862.20, + X_PP=450.87, + X_PHA=24.64, + X_AUT=333.79, + S_K=19.79, + S_Mg=189.87, + S_Na=70, + S_Cl=1035, + S_Ca=300, + ) + + # Table 1.3 [kg/m3] + inf_adm1p = dict( + S_su=0.018, + S_aa=0.008, + S_ac=0.018, + S_IC=0.021*C_mw, + S_IN=0.036*N_mw, + S_IP=0.006*P_mw, + S_I=0.027, + X_ch=8.020, + X_pr=8.481, + X_li=11.416, + X_I=11.946, + X_PHA=0.025, + X_PP=0.015*P_mw, + X_PAO=3.862, + S_K=0.001*39, + S_Mg=0.008*24.3, + S_Ca=0.007*40, + S_Na=0.003*23, + S_Cl=0.029*35.5, + # S_N2=0.0004*14 + ) + + # [kmol/m3] + _inf_adm1p = dict( + S_IC=0.021, + S_IN=0.036, + S_IP=0.006, + X_PP=0.015, + S_K=0.001, + S_Mg=0.008, + S_Ca=0.007, + S_Na=0.003, + S_Cl=0.029, + ) + + # Table 1.4 [kg/m3] + out_adm1p = dict( + S_su=0.013, + S_aa=0.006, + S_fa=0.116, + S_va=0.012, + S_bu=0.016, + S_pro=0.019, + S_ac=0.055, + S_h2=2.65e-7, + S_ch4=0.052, + S_IC=0.059*C_mw, + S_IN=0.080*N_mw, + S_IP=0.007*P_mw, + S_I=0.027, + X_ch=1.441, + X_pr=1.513, + X_li=2.025, + X_I=12.345, + X_PHA=0.252, + X_PP=8.05e-6*P_mw, + # X_biomass=3.600, + X_su=3.600, + S_K=0.005*39, + S_Mg=0.001*24.3, + S_Ca=0.001*40, + X_ACP=0.002*310.176722, + X_struv=0.011*245.406502, + S_Na=0.003*23, + S_Cl=0.029*35.5, + # S_N2=0.0004*14 + ) + + # _out_adm1p = dict( + # S_IC=0.059, + # S_IN=0.080, + # S_IP=0.007, + # X_PP=8.05e-6, + # S_K=0.005, + # S_Mg=0.001, + # S_Ca=0.001, + # X_ACP=0.002, + # X_struv=0.011, + # S_Na=0.003, + # S_Cl=0.029, + # ) + + # Table 1.5 [mg/L] + out_asm2d = dict( + S_NH4=1291.68, + S_PO4=298.09, + S_F=134.43, + S_A=353.82, + S_I=27.23, + S_IC=885.27, + S_K=208.84, + S_Mg=28.29, + X_I=12704.93, + X_S=8218.94, + S_Na=70, + S_Cl=1035, + S_Ca=20.45, + X_ACP=722.17, + X_struv=1578.52*245.406502/struv_mw + ) + + # [mmol/L] + _out_asm2d = dict( + S_NH4=1291.68/N_mw, + S_PO4=298.09/P_mw, + S_IC=885.27/C_mw, + S_K=208.84/39, + S_Mg=28.29/24.3, + S_Na=70/23, + S_Cl=1035/35.5, + S_Ca=20.45/40, + X_ACP=722.17/310.176722, + X_struv=1578.52/struv_mw + ) + + default_init_conds = { + 'S_su': 0.014*1e3, + 'S_aa': 0.0062*1e3, + 'S_fa': 0.126*1e3, + 'S_va': 0.0129*1e3, + 'S_bu': 0.0168*1e3, + 'S_pro': 0.0204*1e3, + 'S_ac': 0.0588*1e3, + 'S_h2': 2.8309e-7*1e3, + 'S_ch4': 0.0544*1e3, + 'S_IC': 0.089*12*1e3, + 'S_IN': 0.0663*14*1e3, + 'S_IP': 0.028*31*1e3, + 'S_I': 0.1309*1e3, + 'X_ch': 1.302*1e3, + 'X_pr': 1.3613*1e3, + 'X_li': 1.8127*1e3, + 'X_su': 0.5146*1e3, + 'X_aa': 0.4017*1e3, + 'X_fa': 0.3749*1e3, + 'X_c4': 0.1596*1e3, + 'X_pro': 0.0896*1e3, + 'X_ac': 0.5006*1e3, + 'X_h2': 0.258*1e3, + 'X_I': 12.9232*1e3, + 'X_PHA': 0.6697*1e3, + 'X_PAO': 0.9154*1e3, + 'S_K': 0.0129*1e3, + 'S_Mg': 0.0001*1e3, + 'S_Ca': 2e-4*1e3, + 'X_struv':0.0161*1e3, + 'X_ACP': 9e-4*1e3, + 'X_FePO4': 0.001*1e3, + 'S_Na': 0.061*1e3, + 'S_Cl': 0.0126*1e3 + } + + cmps_asm = pc.create_masm2d_cmps() + inf_asm = WasteStream('inf_asm', T=Temp) + inf_asm.set_flow_by_concentration( + flow_tot=Q, + concentrations=inf_asm2d, + units=('m3/d', 'mg/L') + ) + alt_eff_asm = WasteStream('alt_eff_asm', T=Temp) + alt_eff_asm.set_flow_by_concentration( + flow_tot=Q, + concentrations=out_asm2d, + units=('m3/d', 'mg/L') + ) + asm = pc.mASM2d() + thermo_asm = get_thermo() + cmps_adm = pc.create_adm1p_cmps() + alt_inf_adm = WasteStream('alt_inf_adm', T=Temp) + alt_inf_adm.set_flow_by_concentration( + flow_tot=Q, + concentrations=inf_adm1p, + units=('m3/d', 'kg/m3') + ) + alt_eff_adm = WasteStream('alt_eff_adm', T=Temp) + alt_eff_adm.set_flow_by_concentration( + flow_tot=Q, + concentrations=out_adm1p, + units=('m3/d', 'kg/m3') + ) + adm = pc.ADM1p( + f_bu_su=0.1328, f_pro_su=0.2691, f_ac_su=0.4076, + q_ch_hyd=0.3, q_pr_hyd=0.3, q_li_hyd=0.3, + ) + thermo_adm = get_thermo() + + J1 = su.mASM2dtoADM1p( + 'J1', upstream=inf_asm, downstream='inf_adm', + thermo=thermo_adm, isdynamic=True, + adm1_model=adm, asm2d_model=asm + ) + J1.xs_to_li = 0.6 + AD = su.AnaerobicCSTR( + 'AD', + ins=alt_inf_adm, + # ins=J1-0, + outs=('biogas', 'eff_adm'), isdynamic=True, + V_liq=V_liq, V_gas=V_gas, T=Temp, model=adm + ) + AD.algebraic_h2 = False + AD.set_init_conc(**default_init_conds) + J2 = su.ADM1ptomASM2d( + 'J2', + upstream=alt_eff_adm, + # upstream=AD-1, + downstream='eff_asm', thermo=thermo_asm, isdynamic=True, + adm1_model=adm, asm2d_model=asm + ) + + sys = System(path=(J1, AD, J2)) + sys.simulate(state_reset_hook='reset_cache', t_span=(0, 200), method='BDF') + s = sys.flowsheet.stream + + ########## mASM2d to ADM1p ########### + mass2mol = cmps_adm.i_mass / cmps_adm.chem_MW + idx = cmps_adm.indices(_inf_adm1p.keys()) + _molar = np.round(s.inf_adm.conc[idx] * mass2mol[idx] * 1e-3, 3) + ac(_molar, np.array([v for v in _inf_adm1p.values()])) + ac(np.delete(s.inf_adm.conc, idx)[:-1], # exclude water + np.delete(s.alt_inf_adm.conc, idx)[:-1], + atol=1.0) + + ########## !!! ADM1p skip for now ########## + + ######### ADM1p to mASM2d ########### + mass2mol = cmps_asm.i_mass / cmps_asm.chem_MW + idx = cmps_asm.indices(_out_asm2d.keys()) + _molar = s.eff_asm.conc[idx] * mass2mol[idx] + ac(_molar, np.array([v for v in _out_asm2d.values()]), atol=1.0) + ac(np.delete(s.eff_asm.conc, idx)[:-1], # exclude water + np.delete(s.alt_eff_asm.conc, idx)[:-1], + atol=1.0) + + sys.flowsheet.clear() + +#%% + +if __name__ == '__main__': + test_adm1_junctions() + test_adm1p_junctions()