Hello,
I am trying to capture the data on the solid phase concentrations for a case with A and B under various inlet conditions. I can produce plots for outlet concentration but I cannot work out how to get the data of q. My working code is:
#%% (A)
import numpy as np
import matplotlib.pyplot as plt
from CADETProcess.processModel import ComponentSystem
from CADETProcess.processModel import BiLangmuir
from CADETProcess.processModel import (
Inlet, LumpedRateModelWithoutPores, Outlet
)
from CADETProcess.processModel import FlowSheet, Process
C_in = [[7.5, 7.5], [10, 10], [15, 15]]
c_store = []
q_store = []
for i in range(len(C_in)):
component_system = ComponentSystem()
component_system.add_component('A')
component_system.add_component('B')
# --------------------------------------------------------
# Bi-Langmuir binding model
# --------------------------------------------------------
binding_model = BiLangmuir(component_system, n_binding_sites=2, name='langmuir')
binding_model.is_kinetic = True
binding_model.adsorption_rate = [0.015, 0.03, 0.02, 0.035]
binding_model.desorption_rate = [1, 1, 1, 1]
binding_model.capacity = [100, 100, 100, 100]
print('hi 1')
# --------------------------------------------------------
# Column system
# --------------------------------------------------------
feed = Inlet(component_system, name='feed')
feed.c = C_in[i]
eluent = Inlet(component_system, name='eluent')
eluent.c = [0, 0]
column = LumpedRateModelWithoutPores(component_system, name='column')
column.binding_model = binding_model
column.length = 0.6
column.diameter = 0.024
column.axial_dispersion = 4.7e-6
column.total_porosity = 0.65
column.solution_recorder.write_solution_bulk = True
outlet = Outlet(component_system, name='outlet')
flow_sheet = FlowSheet(component_system)
flow_sheet.add_unit(feed, feed_inlet=True)
flow_sheet.add_unit(eluent, eluent_inlet=True)
flow_sheet.add_unit(column)
flow_sheet.add_unit(outlet, product_outlet=True)
flow_sheet.add_connection(feed, column)
flow_sheet.add_connection(eluent, column)
flow_sheet.add_connection(column, outlet)
process = Process(flow_sheet, 'batch elution')
print('hi 2')
# --------------------------------------------------------
# Events
# --------------------------------------------------------
Q = 60 / (60 * 1e6)
process.add_event('feed_on', 'flow_sheet.feed.flow_rate', Q)
process.add_event('feed_off', 'flow_sheet.feed.flow_rate', 0.0)
process.add_event('eluent_on', 'flow_sheet.eluent.flow_rate', Q)
process.add_event('eluent_off', 'flow_sheet.eluent.flow_rate', 0.0)
process.add_duration('feed_duration')
process.add_event_dependency('eluent_on', ['feed_off'])
process.add_event_dependency('eluent_off', ['feed_on'])
process.add_event_dependency('feed_off', ['feed_on','feed_duration'], [1,1])
process.cycle_time = 750
process.feed_duration.time = 60
print('hi 3')
# --------------------------------------------------------
# Run CADET
# --------------------------------------------------------
print(binding_model.n_binding_sites)
print(binding_model.n_bound_states)
if __name__ == "__main__":
from CADETProcess.simulator import Cadet
print('hi 4')
process_simulator = Cadet()
print('hi 5')
simulation_results = process_simulator.simulate(process)
print('hi 6')
# --------------------------------------------------------
# Extract outlet solution
# --------------------------------------------------------
outlet_solution = simulation_results.solution.column.outlet
solid_solution = simulation_results.solution.column.solid
t_full = outlet_solution.time
c = outlet_solution.solution
c_store.append(c)
solid_solution = simulation_results.solution.column.solid
q_store.append(solid_solution.solution)
c_store = np.array(c_store)
#q_store = np.array(q_store)
print("DATA GENERATED\n")
plt.figure(figsize=(8,6))
for i in range(len(C_in)):
c = c_store[i]
cA = c[:,0]
cB = c[:,1]
plt.plot(t_full, cA, label=f"A dataset {i}")
plt.plot(t_full, cB, '--', label=f"B dataset {i}")
plt.xlabel("Time (s)")
plt.ylabel("Outlet concentration")
plt.title("Outlet Chromatograms (Bi-Langmuir)")
plt.legend()
plt.grid()
plt.show()
When I add the line:
column.solution_recorder.write_solution_solid = True
I get the error:
ValueError: Expected size (751, 100, 2)
Which comes after (during the first iteration of the loop):
hi 1
hi 2
hi 3
2
4
hi 4
hi 5
I have also tried using (to the same result):
column.solution_recorder.write_solution_bound
I put all the print(‘hi n’) in to indicate where the code reaches. Note: hi 6 is never printed when i get the error.
Any ideas?
Thanks!
