improvements to aerated-bioreactor/distillation/plots

benchmark/acetic_acid_reactive_purification_system.py

@@ -0,0 +1,178 @@
+# -*- coding: utf-8 -*-
+"""
+Created on Sat Mar 16 13:38:11 2024
+
+@author: cortespea
+"""
+import thermosteam as tmo
+import biosteam as bst
+import numpy as np
+from thermosteam.constants import R
+from math import exp
+try:
+    from .profile import register
+except:
+    def register(*args, **kwargs):
+        return lambda f: f
+
+__all__ = (
+    'create_system_acetic_acid_reactive_purification',
+)
+
+@register(
+    'acetic_acid_reactive_purification', 'Acetic acid reactive purification',
+    10, [2, 4, 6, 8, 10], 'AA\nr. sep.'
+)
+def create_system_acetic_acid_reactive_purification(alg='sequential modular'):
+    bst.settings.set_thermo(['Water', 'AceticAcid', 'MethylAcetate', 'Methanol'], cache=True)
+    Gamma = tmo.equilibrium.DortmundActivityCoefficients(bst.settings.chemicals)
+    class Esterification(bst.KineticReaction):
+        def volume(self, stream): # kg of catalyst
+            rho_cat = 770 # kg / m3
+            liquid_volume = self.liquid_volume
+            catalyst_volume = 0.5 * liquid_volume
+            catalyst_mass = catalyst_volume * rho_cat
+            return catalyst_mass
+
+        def rate(self, stream): # kmol/kg-catalyst/hr
+            K_AcOH = 3.15
+            K_MeOH = 5.64
+            K_MeOAc = 4.15
+            K_H2O = 5.24
+            K_adsorption = np.array([K_H2O, K_AcOH, K_MeOAc, K_MeOH])
+            MWs = stream.chemicals.MW
+            k0f = 8.497e6
+            EAf = 60.47
+            k0r = 6.127e5
+            EAr = 63.73
+            T = stream.T
+            mol = stream.mol.to_array()
+            F_mol = stream.F_mol
+            if not F_mol: return 0
+            x = mol / F_mol
+            gamma = Gamma(x, T)
+            activity = gamma * x
+            a = K_adsorption * activity / MWs
+            H2O, LA, BuLA, BuOH = activity
+            kf = k0f * exp(-EAf / (R * T))
+            kr = k0r * exp(-EAr / (R * T))
+            a_sum = sum(a)
+            return 3600 * (kf * LA * BuOH - kr * BuLA * H2O) / (a_sum * a_sum) # kmol / kg-catalyst / hr
+
+    with bst.System(algorithm=alg) as sys:
+        feed = bst.Stream(
+            'feed',
+            LacticAcid=4.174,
+            Water=5.470,
+        )
+        feed.vle(V=0.5, P=101325)
+        makeup_butanol = bst.Stream('makeup_butanol', Butanol=1)
+        makeup_butanol.T = makeup_butanol.bubble_point_at_P().T
+        recycle_butanol = bst.Stream('recycle_butanol')
+        esterification_reflux = bst.Stream('esterification_reflux')
+        esterification = bst.MESHDistillation(
+            'esterification',
+            ins=(feed, makeup_butanol, recycle_butanol, esterification_reflux), 
+            outs=('empty', 'bottoms', 'esterification_distillate'),
+            N_stages=6,
+            feed_stages=(3, 3, 3, 0),
+            stage_specifications={
+                5: ('Boilup', 1),
+                0: ('Boilup', 0),
+            },
+            liquid_side_draws={
+                0: 1,
+            },
+            stage_reactions={
+                i: Esterification('LacticAcid + Butanol -> Water + ButylLactate', reactant='LacticAcid')
+                for i in range(1, 5)
+            },
+            maxiter=10,
+            # LHK=('LacticAcid', 'Butanol'),
+            LHK=('Butanol', 'ButylLactate'),
+            P=0.3 * 101325,
+        )
+        @esterification.add_specification(run=True)
+        def adjust_flow():
+            target = 5.85
+            makeup_butanol.imol['Butanol'] = max(target - recycle_butanol.imol['Butanol'], 0)
+
+        esterification.simulate()
+        for i in esterification.stages: print(i.Hnet) 
+        esterification.show()
+        breakpoint()
+        # esterification.simulate()
+        # for i in esterification.stages: print(i.Hnet) 
+        # esterification.stage_reactions={
+        #         i: Esterification('LacticAcid + Butanol -> Water + ButylLactate', reactant='LacticAcid')
+        #         for i in range(1, 17)
+        #     }
+        # esterification.LHK=('Butanol', 'ButylLactate')
+        # breakpoint()
+        # esterification.simulate()
+        esterification_settler = bst.StageEquilibrium(
+            'esterification_settler',
+            ins=(esterification-2), 
+            outs=(esterification_reflux, 'water_rich'),
+            phases=('L', 'l'),
+            top_chemical='Butanol',
+        )
+        water_distiller = bst.BinaryDistillation(
+            ins=esterification_settler-1, outs=('water_rich_azeotrope', 'water'),
+            x_bot=0.0001, y_top=0.2, k=1.2, Rmin=0.01,
+            LHK=('Butanol', 'Water'),
+        )
+        splitter = bst.Splitter(ins=water_distiller-1, split=0.5) # TODO: optimize split
+        hydrolysis_reflux = bst.Stream('hydrolysis_reflux')
+        hydrolysis = bst.MESHDistillation(
+            'hydrolysis',
+            ins=(esterification-1, splitter-0, hydrolysis_reflux),
+            outs=('empty', 'lactic_acid', 'hydrolysis_distillate'),
+            N_stages=53,
+            feed_stages=(27, 50, 0),
+            stage_specifications={
+                0: ('Boilup', 0),
+                52: ('Boilup', 1),
+            },
+            liquid_side_draws={
+                0: 1.0,
+            },
+            stage_reactions={
+                i: Esterification('LacticAcid + Butanol -> Water + ButylLactate', reactant='LacticAcid')
+                for i in range(1, 52) # It will run in reverse
+            },
+            P=101325,
+            LHK=('Butanol', 'LacticAcid'),
+        )
+
+        # @esterification.add_specification(run=True)
+        # def adjust_flow():
+        #     target = 5.85
+        #     makeup_butanol.imol['Butanol'] = max(target - recycle_butanol.imol['Butanol'], 0)
+
+        # Decanter
+        butanol_rich_azeotrope = bst.Stream('butanol_rich_azeotrope')
+        hydrolysis_settler = bst.StageEquilibrium(
+            'settler',
+            ins=(hydrolysis-2, water_distiller-0, butanol_rich_azeotrope), 
+            outs=('butanol_rich_extract', hydrolysis_reflux),
+            phases=('L', 'l'),
+            top_chemical='Butanol',
+            T=310,
+        )
+
+        # Butanol purification
+        butanol_distiller = bst.BinaryDistillation(
+            ins=(hydrolysis_settler-0),
+            outs=(butanol_rich_azeotrope, recycle_butanol),
+            x_bot=0.0001, y_top=0.6, k=1.2, Rmin=0.01,
+            LHK=('Water', 'Butanol'),
+        )
+
+    return sys
+
+if __name__ == '__main__':
+    sys = create_system_acetic_acid_reactive_purification()
+    sys.flatten()
+    sys.diagram()
+    sys.simulate()

benchmark/lactic_acid_purification_system.py

@@ -39,43 +39,59 @@ def rate(self, stream): # kmol/kg-catalyst/hr
             kf = 2.59e4 * exp(-5.340e4 / (R * T))
             kr = 3.80e3 * exp(-5.224e4 / (R * T))
             H2O, LA, BuLA, BuOH = stream.mol / stream.F_mol
-            return self.stoichiometry * 3600 * (kf * LA * BuOH - kr * BuLA * H2O) # kmol / kg-catalyst / hr
+            return 3600 * (kf * LA * BuOH - kr * BuLA * H2O) # kmol / kg-catalyst / hr
 
     with bst.System(algorithm=alg) as sys:
         feed = bst.Stream(
             'feed',
             LacticAcid=4.174,
             Water=5.470,
         )
-        makeup_butanol = bst.Stream('makeup_butanol')
+        feed.vle(V=0.5, P=101325)
+        makeup_butanol = bst.Stream('makeup_butanol', Butanol=1)
+        makeup_butanol.T = makeup_butanol.bubble_point_at_P().T
         recycle_butanol = bst.Stream('recycle_butanol')
         esterification_reflux = bst.Stream('esterification_reflux')
         esterification = bst.MESHDistillation(
             'esterification',
             ins=(feed, makeup_butanol, recycle_butanol, esterification_reflux), 
             outs=('empty', 'bottoms', 'esterification_distillate'),
-            N_stages=17,
-            feed_stages=(1, 16, 16, 0),
+            N_stages=6,
+            feed_stages=(3, 3, 3, 0),
             stage_specifications={
-                16: ('Boilup', 1),
+                5: ('Boilup', 1),
                 0: ('Boilup', 0),
             },
             liquid_side_draws={
-                0: 1.0,
+                0: 1,
             },
             stage_reactions={
                 i: Esterification('LacticAcid + Butanol -> Water + ButylLactate', reactant='LacticAcid')
-                for i in range(1, 17)
+                for i in range(1, 5)
             },
-            maxiter=200,
+            maxiter=10,
+            # LHK=('LacticAcid', 'Butanol'),
             LHK=('Butanol', 'ButylLactate'),
             P=0.3 * 101325,
         )
         @esterification.add_specification(run=True)
         def adjust_flow():
             target = 5.85
             makeup_butanol.imol['Butanol'] = max(target - recycle_butanol.imol['Butanol'], 0)
-
+
+        esterification.simulate()
+        for i in esterification.stages: print(i.Hnet) 
+        esterification.show()
+        breakpoint()
+        # esterification.simulate()
+        # for i in esterification.stages: print(i.Hnet) 
+        # esterification.stage_reactions={
+        #         i: Esterification('LacticAcid + Butanol -> Water + ButylLactate', reactant='LacticAcid')
+        #         for i in range(1, 17)
+        #     }
+        # esterification.LHK=('Butanol', 'ButylLactate')
+        # breakpoint()
+        # esterification.simulate()
         esterification_settler = bst.StageEquilibrium(
             'esterification_settler',
             ins=(esterification-2), 

biosteam/_settings.py

@@ -32,7 +32,7 @@ def {flowmethname}(self):
 get_unit_utility_cost_executable = '''
 def {costmethname}(self):
     """Return the {docname} cost [USD/hr]."""
-    return bst.stream_prices[name] * self.{flowmethname}()
+    return bst.stream_prices[{name}] * self.{flowmethname}()
 
 bst.Unit.{costmethname} = {costmethname}
 '''
@@ -199,7 +199,8 @@ def define_allocation_property(
 
 # %% Register stream utilities
 
-settings.register_utility('Natural gas', 0.218)
+settings.register_utility('Fuel', 0.218) # Natural gas
+settings.register_utility('Natural gas', 0.218) # Natural gas
 settings.register_utility('Ash disposal', -0.0318)
 settings.register_utility('Reverse osmosis water', 5.6e-4)
 settings.register_utility('Process water', 2.7e-4)