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)