better PO-alg

benchmark/butanol_purification_system.py

@@ -17,7 +17,7 @@ def register(*args, **kwargs):
 
 @register(
  'butanol_purification', 'Butanol purification',
- 4, [0.5, 1, 1.5, 2, 2.5, 3, 3.5, 4], 'BtOH\nsep.'
+ 0.5, [0.1, 0.2, 0.3, 0.4, 0.5], 'BtOH\nsep.'
 )
 def create_system_butanol_purification(alg):
  bst.settings.set_thermo(['Water', 'Butanol'], cache=True)

benchmark/ethanol_purification_system.py

@@ -13,7 +13,7 @@
 
 @register(
  'ethanol_purification', 'Ethanol purification',
- 0.1, [0.02, 0.04, 0.06, 0.08, 0.01], 'EtOH\nsep.',
+ 0.15, [0.03, 0.06, 0.09, 0.12, 0.15], 'EtOH\nsep.',
 )
 def create_system_ethanol_purification(alg):
  bst.settings.set_thermo(['Water', 'Ethanol'], cache=True)

benchmark/haber_bosch_process.py

@@ -0,0 +1,149 @@
+# -*- 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_haber_bosch_process',
+)
+
+@register(
+ 'haber_bosch_process', 'Haber-Bosch process',
+ 10, [2, 4, 6, 8, 10], 'HB\nprocess.'
+)
+def create_system_haber_bosch_process(alg='sequential modular'):
+ bst.settings.set_thermo(['N2', 'H2', 'NH3'], cache=True)
+ bst.settings.mixture.include_excess_energies = True
+
+ with bst.System(algorithm=alg) as sys:
+ feed = bst.Stream(
+ 'feed',
+ H2=3,
+ N2=1,
+ P=300e5,
+ phase='g'
+ )
+ preheater = bst.HXutility(ins=feed, T=450 + 273.15)
+ reactor = bst.
+ 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()

biosteam/_system.py

@@ -142,8 +142,6 @@ def _solve_material_flows(self, composition_sensitive):
  A = []
  b = []
  for node in nodes:
- if not node._create_material_balance_equations: 
- raise NotImplementedError(f'{node!r} has no method `_create_material_balance_equations`')
  for coefficients, value in node._create_material_balance_equations(composition_sensitive):
  coefficients = {
  streams[i.imol]: j for i, j in coefficients.items()
@@ -190,17 +188,19 @@ def solve_energy_departures(self):
  A = []
  b = []
  for node in nodes:
- if not node._create_energy_departure_equations: 
- raise NotImplementedError(f'{node!r} has no method `_create_energy_departure_equations`')
  for coefficients, value in node._create_energy_departure_equations():
  A.append(coefficients)
  b.append(value)
  A, objs = dictionaries2array(A)
  departures = solve(A, np.array(b).T).T
- for obj, departure in zip(objs, departures): 
- if not obj._update_energy_variable:
+ try:
+ for obj, departure in zip(objs, departures): 
+ obj._update_energy_variable(departure)
+ except AttributeError as e:
+ if obj._update_energy_variable:
+ raise e
+ else:
  raise NotImplementedError(f'{obj!r} has no method `_update_energy_variable`')
- obj._update_energy_variable(departure)
 
  def __enter__(self):
  units = self.stages
@@ -2363,7 +2363,6 @@ def stage_configuration(self, aggregated=False):
  else:
  return self._stage_configuration
  except:
- feeds = [i for i in self.feeds if i.material_equations]
  stages = self.stages
  streams = list(set([i for s in stages for i in s.ins + s.outs]))
  connections = [(i, i.source, i.sink) for i in streams]
@@ -2387,21 +2386,19 @@ def run_phenomena(self):
  """Decouple and linearize material, equilibrium, summation, enthalpy,
  and reaction phenomena and iteratively solve them."""
  path = self.unit_path
- n = -1
  with self.stage_configuration(aggregated=False) as conf:
  try:
  conf.solve_nonlinearities()
  conf.solve_energy_departures()
  conf.solve_material_flows()
- for n, i in enumerate(path):
+ for i in path:
  i.run()
  conf.solve_energy_departures()
  conf.solve_material_flows()
- except Exception as e: 
- if self._iter > 0: 
- raise e
- breakpoint() 
- for i in path[n+1:]: i.run()
+ except NotImplementedError as error:
+ raise error
+ except:
+ for i in path: i.run()
 
  # try:
  # with self.stage_configuration(aggregated=True) as conf:

biosteam/_unit.py

@@ -253,29 +253,47 @@ def __init_subclass__(cls,
 
  def _begin_equations(self, composition_sensitive):
  inlets = self.ins
- if composition_sensitive:
- material_equations = [f() for i in inlets for f in i.material_equations]
+ fresh_inlets = []
+ process_inlets = []
+ material_equations = [f() for i in inlets for f in i.material_equations]
+ if not material_equations:
+ if composition_sensitive:
+ for i in inlets: 
+ if i.isfeed() or not getattr(i.source, 'composition_sensitive', False):
+ fresh_inlets.append(i)
+ else:
+ process_inlets.append(i) 
+ else:
+ for i in inlets: 
+ if i.isfeed():
+ fresh_inlets.append(i)
+ else:
+ process_inlets.append(i)
+ equations = material_equations
+ elif composition_sensitive:
  equations = []
  dependent_streams = []
- independent_streams = []
  for eq in material_equations:
  dct, value = eq 
  for i in dct:
- exclude = i.source and not getattr(i.source, 'composition_sensitive', False)
- if exclude: 
- independent_streams.append(i.imol)
- break
+ if i.source and not getattr(i.source, 'composition_sensitive', False): break
  else:
  dependent_streams.append(i.imol)
  equations.append(eq)
- independent_streams = set(independent_streams)
  dependent_streams = set(dependent_streams)
- fresh_inlets = [i for i in inlets if i.imol in independent_streams or i.isfeed() and not i.imol in dependent_streams]
- process_inlets = [i for i in inlets if (not i.isfeed() and i.imol not in independent_streams) or i.imol in dependent_streams]
+ for i in inlets: 
+ isfeed = i.isfeed() or not getattr(i.source, 'composition_sensitive', False)
+ if i.imol not in dependent_streams and isfeed:
+ fresh_inlets.append(i)
+ else:
+ process_inlets.append(i) 
  else:
- fresh_inlets = [i for i in inlets if i.isfeed() and not i.material_equations]
- process_inlets = [i for i in inlets if not i.isfeed() or i.material_equations]
- equations = [f() for i in inlets for f in i.material_equations]
+ for i in inlets: 
+ if i.isfeed() and not i.material_equations:
+ fresh_inlets.append(i)
+ else:
+ process_inlets.append(i)
+ equations = material_equations
  return fresh_inlets, process_inlets, equations
 
  Inlets = piping.Inlets

biosteam/units/stage.py

@@ -602,7 +602,8 @@ def _update_equilibrium_variables(self):
  T = partition.T
  for i in (partition.outs, self.outs): i.T = T
  elif phases == ('L', 'l'):
- self.partition._run_lle(single_loop=True)
+ # self.partition._run_lle(single_loop=True)
+ pass
  else:
  raise NotImplementedError(f'K for phases {phases} is not yet implemented')
 
@@ -649,7 +650,7 @@ class PhasePartition(Unit):
  strict_infeasibility_check = False
  dmol_relaxation_factor = 0.9
  S_relaxation_factor = 0
- B_relaxation_factor = 0.6
+ B_relaxation_factor = 0.5
 
  def _init(self, phases, partition_data, top_chemical=None, reaction=None):
  self.partition_data = partition_data
@@ -1528,7 +1529,8 @@ def _update_nonlinearities(self):
  if self._has_vle:
  for i in self.stages: i._update_nonlinearities()
  elif self._has_lle:
- self.update_lle_variables()
+ pass
+ # self.update_lle_variables()
 
  def _update_aggretated_nonlinearities(self):
  top_flow_rates = self.get_top_flow_rates()