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)