Example 2: Simple example showing parameter fitting using spectral data
with a non-reacting solvent present
"""
# Standard library imports
import sys # Only needed for running the example from the command line
# Kipet library imports
import kipet
if __name__ == "__main__":
with_plots = True
if len(sys.argv) == 2 and int(sys.argv[1]):
with_plots = False
r1 = kipet.ReactionModel('reaction-1')
# Add the model parameters
k1 = r1.parameter('k1', value=2.0, bounds=(0.01, 5.0))
k2 = r1.parameter('k2', value=0.2, bounds=(0.01, 5.0))
# Declare the components and give the initial values
A = r1.component('A', value=1e-3)
B = r1.component('B', value=0.0)
C = r1.component('C', value=0.0)
D = r1.component('D', value=5e-4)
# Input data
file_name = 'data/Dij.txt'
r1.add_data(category='spectral', file=file_name)
# Standard library imports
import sys # Only needed for running the example from the command line
# Third party imports
# Kipet library imports
import kipet
if __name__ == "__main__":
with_plots = True
if len(sys.argv) == 2 and int(sys.argv[1]):
with_plots = False
"""Simulation Model for generating data"""
sim_model = kipet.ReactionModel('simulation')
A = sim_model.component('A', value=0.5)
B = sim_model.component('B', value=0.0)
C = sim_model.component('C', value=0.0)
D = sim_model.component('D', value=0.01)
E = sim_model.component('E', value=0.0)
F = sim_model.component('F', value=0.3)
G = sim_model.component('G', value=0.5)
H = sim_model.component('H', value=0.0)
#Following this we add the kinetic parameters
k1 = sim_model.parameter('k1', value=0.3)
k2 = sim_model.parameter('k2', value=0.1)
k3 = sim_model.parameter('k3', value=0.1)
k4 = sim_model.parameter('k4', value=0.4)
"""
# Standard library imports
import sys
# Third party imports
# Kipet library imports
import kipet
if __name__ == "__main__":
with_plots = True
if len(sys.argv) == 2 and int(sys.argv[1]):
with_plots = False
r1 = kipet.ReactionModel('fed_batch')
# Set the base time unit (match data)
r1.unit_base.time = 'min'
r1.unit_base.volume = 'L'
# Reaction rate constant (parameter to fit)
k1 = r1.parameter('k1', value=0.05, units='ft**3/mol/min')
# Components
A = r1.component('A', value=2.0, units='mol/L')
B = r1.component('B', value=0.0, units='mol/L')
C = r1.component('C', value=0.0, units='mol/L')
# Reactor volume
V = r1.volume(value=0.264172, units='gal')
Example 5: Simulation with extra states and dosing
"""
# Standard library imports
import sys # Only needed for running the example from the command line
# Kipet library imports
import kipet
if __name__ == "__main__":
with_plots = True
if len(sys.argv) == 2 and int(sys.argv[1]):
with_plots = False
r1 = kipet.ReactionModel('simulation')
r1.unit_base.time = 'min'
# Components
AH = r1.component('AH', value=0.395555)
B = r1.component('B', value=0.0351202)
C = r1.component('C', value=0.0)
BHp = r1.component('BHp', value=0.0)
Am = r1.component('Am', value=0.0)
ACm = r1.component('ACm', value=0.0)
P = r1.component('P', value=0.0)
# Parameters
k0 = r1.parameter('k0', value=49.7796)
k1 = r1.parameter('k1', value=8.93156)
k2 = r1.parameter('k2', value=1.31765)
