This example show how to solve a batch reactor for using a user defined kinetic model.
This is reported the kinetic model:
{
"species": [
"H2",
"O2",
"H2O"
],
"temperature": "T",
"reactions": [
{
"id": "r1",
"formula": "2 H2 + O2 -> 2 H2O",
"rate": "2.5 * [H2]^2 * [O2] * T ^ 0.5 / (1 + [O2])",
"specie_units": "mass_fraction",
"rate_units": "kmol/m2/s",
"type": "heterogeneous"
},
{
"id": "r2",
"formula": "2 H2 + O2 -> 2 H2O",
"rate": "1.5 * [H2] * [O2]",
"specie_units": "mass_fraction",
"rate_units": "kmol/m3/s",
"type": "homogeneous"
}
]
}and the python example:
import os
from asali.reactors.batch import BatchReactor
if __name__ == "__main__":
b = BatchReactor(os.path.join('examples/files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface') # Initialize reactor class
b.set_user_defined_kinetic_model(os.path.join('examples/files', 'H2-O2.json')) # Initialize user defined kinetic model
b.set_volume(10., 'mm3') # Set reactor volume in [mm3]
b.set_pressure(5, 'bar') # Set reactor pressure in [bar]
b.set_catalytic_load(15, '1/m') # Set catalytic load in [1/m]
b.set_initial_mole_fraction(
{'O2': 0.4, 'AR': 0.5, 'H2': 0.1}) # Set reactor initial composition using mole fraction
b.set_initial_temperature(120, 'degC') # Set reactor initial temperature in [°C]
b.set_energy(1) # Enable energy balance
b.solve([0, 0.1, 0.5, 5], 's') # Solve for different time stepsThis example show how to solve a continuous stirred tank reactor for the catalytic combustion of hydrogen over rhodium.
import os
from asali.reactors.cstr import CstrReactor
if __name__ == "__main__":
c = CstrReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface') # Initialize reactor class
c.set_volume(5., 'dm3') # Set reactor volume in [dm3]
c.set_pressure(5, 'bar') # Set reactor pressure in [bar]
c.set_catalytic_load(150, '1/m') # Set catalytic load in [1/m]
c.set_volumetric_flow_rate(1, 'm3/h') # Set volumetric flow rate in [m3/h]
c.set_inlet_temperature(120, 'degC') # Set inlet gas temperature in [°C]
c.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1}) # Set inlet gas composition using mass fraction
c.set_initial_mass_fraction({'AR': 1}) # Set reactor initial composition using mass fraction
c.set_initial_temperature(50, 'degC') # Set reactor initial temperature in [°C]
c.set_initial_coverage({'Rh(s)': 1}) # Set reactor initial coverage
c.set_energy(1) # Enable energy balance
c.solve(list(range(0, 30, 1)), 's') # Solve for different time steps in [s]This example show how to solve a ** transient 1-D pseudo-homogeneous plug flow reactor** for the catalytic combustion of hydrogen over rhodium.
import os
from asali.reactors.ph1d_transient import TransientPseudoHomogeneous1DReactor
if __name__ == "__main__":
p = TransientPseudoHomogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface') # Initialize reactor class
p.set_length(2.5, 'm') # Set reactor length in [m]
p.set_diameter(10., 'mm') # Set reactor diameter in [mm]
p.set_pressure(20, 'bar') # Set reactor pressure in [bar]
p.set_catalytic_load(75, '1/m') # Set catalytic load in [1/m]
p.set_volumetric_flow_rate(10, 'm3/h') # Set volumetric flow rate in [m3/h]
p.set_inlet_temperature(240, 'degC') # Set inlet gas temperature in [°C]
p.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1}) # Set inlet gas composition using mass fraction
p.set_initial_coverage({'Rh(s)': 1}) # Set reactor initial coverage
p.set_energy(True) # Enable energy balance
p.set_initial_mass_fraction(
{'O2': 0.4, 'AR': 0.5, 'H2': 0.1}) # Set reactor initial composition using mass fraction
p.set_inert_specie('AR') # Set inert specie
p.set_inert_coverage('Rh(s)') # Set inert coverage
p.set_initial_temperature(240, 'degC') # Set reactor initial temperature in [°C]
p.set_gas_diffusion(False) # Disable gas diffusion
p.set_verbosity(False) # Disable solver verbosity
p.set_relative_tolerance(1.e-04) # Set solver relative tolerance
p.set_absolute_tolerance(1.e-04) # Set solver absolute tolerance
p.solve([0, 0.005, 0.01, 0.02, 0.03, 0.04, 0.05, 0.06], 's') # Solve for different time steps in [s]This example show how to solve a ** steady state 1-D pseudo-homogeneous plug flow reactor** for the catalytic combustion of hydrogen over rhodium.
import os
from asali.reactors.ph1d_steady_state import SteadyStatePseudoHomogeneous1DReactor
if __name__ == "__main__":
p = SteadyStatePseudoHomogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface') # Initialize reactor class
p.set_length(2.5, 'm') # Set reactor length in [m]
p.set_diameter(10., 'mm') # Set reactor diameter in [mm]
p.set_pressure(20, 'bar') # Set reactor pressure in [bar]
p.set_catalytic_load(75, '1/m') # Set catalytic load in [1/m]
p.set_volumetric_flow_rate(10, 'm3/h') # Set volumetric flow rate in [m3/h]
p.set_inlet_temperature(240, 'degC') # Set inlet gas temperature in [°C]
p.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1}) # Set inlet gas composition using mass fraction
p.set_initial_coverage({'Rh(s)': 1}) # Set reactor initial coverage
p.set_energy(True) # Enable energy balance
p.set_inert_specie('AR') # Set inert specie
p.set_inert_coverage('Rh(s)') # Set inert coverage
p.set_gas_diffusion(True) # Enable gas diffusion
p.set_verbosity(False) # Disable solver verbosity
p.solve() # SolveThis example show how to solve a ** transient 1-D heterogeneous plug flow reactor** for the catalytic combustion of hydrogen over rhodium.
import os
from asali.reactors.het1d_transient import TransientHeterogeneous1DReactor
if __name__ == "__main__":
h = TransientHeterogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface') # Initialize reactor class
h.set_length([0, 0.5, 1.0, 1.5, 2.0], 'm') # Set reactor length in [m]
h.set_pressure(5, 'bar') # Set reactor pressure in [bar]
h.set_catalytic_load(35, '1/m') # Set catalytic load in [1/m]
h.set_volumetric_flow_rate(15., 'm3/h') # Set volumetric flow rate in [m3/h]
h.set_inlet_temperature(250, 'degC') # Set inlet gas temperature in [°C]
h.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1}) # Set inlet gas composition using mass fraction
h.set_initial_coverage({'Rh(s)': 1}) # Set reactor initial coverage
h.set_solid_density(2300, 'kg/m3') # Set catalyst density in [kg/m3]
h.set_solid_specific_heat(750, 'J/kg/degK') # Set catalyst specific heat in [J/kg/K]
h.set_solid_thermal_conductivity(2.5, 'W/m/degK') # Set catalyst thermal conductivity in [W/m/K]
h.set_initial_solid_temperature(250, 'degC') # Set initial catalyst temperature in [°C]
h.set_energy(True) # Enable energy balance
h.set_gas_diffusion(True) # Enable gas diffusion
h.set_initial_mass_fraction(
{'O2': 0.4, 'AR': 0.5, 'H2': 0.1}) # Set reactor initial composition using mass fraction
h.set_initial_temperature(250, 'degC') # Set reactor initial temperature in [°C]
h.set_packed_bed_reactor(0.3, 'mm', 1, 'cm', 0.75) # Set packed bed reactor properties
h.solve([0, 0.1, 0.2, 0.3, 0.5, 0.75, 1.0, 2.0, 4.0, 10., 20.], 's') # Solve for different time steps in [s]This example show how to solve a ** steady state 1-D heterogeneous plug flow reactor** for the catalytic combustion of hydrogen over rhodium.
import os
from asali.reactors.het1d_steady_state import SteadyStateHeterogeneous1DReactor
if __name__ == "__main__":
h = SteadyStateHeterogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface') # Initialize reactor class
h.set_length([0, 0.001, 0.025, 0.05, 0.1, 0.15, 0.2, 0.6, 0.65, 1.0, 1.5, 2.0, 3.0], 'm') # Set reactor length in [m]
h.set_pressure(20, 'bar') # Set reactor pressure in [bar]
h.set_catalytic_load(150, '1/m') # Set catalytic load in [1/m]
h.set_volumetric_flow_rate(10, 'm3/h') # Set volumetric flow rate in [m3/h]
h.set_inlet_temperature(300, 'degC') # Set inlet gas temperature in [°C]
h.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1}) # Set inlet gas composition using mass fraction
h.set_initial_coverage({'Rh(s)': 1}) # Set reactor initial coverage
h.set_solid_density(2300, 'kg/m3') # Set catalyst density in [kg/m3]
h.set_solid_specific_heat(750, 'J/kg/degK') # Set catalyst specific heat in [J/kg/K]
h.set_solid_thermal_conductivity(2.5, 'W/m/degK') # Set catalyst thermal conductivity in [W/m/K]
h.set_initial_solid_temperature(300, 'degC') # Set initial catalyst temperature in [°C]
h.set_energy(True) # Enable energy balance
h.set_gas_diffusion(True) # Enable gas diffusion
h.set_packed_bed_reactor(0.3, 'mm', 1, 'cm', 0.75) # Set packed bed reactor properties
h.solve() # SolveThis example show how to solve and plot 1-D heterogeneous plug flow reactor for the catalytic combustion of hydrogen over rhodium.
import os
from asali.reactors.het1d_transient import TransientHeterogeneous1DReactor
from asali.plotters.reactor import ReactorPlotter
if __name__ == "__main__":
h = TransientHeterogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface')
h.set_length([0, 0.5, 1.0, 1.5, 2.0], 'm')
h.set_pressure(5, 'bar')
h.set_catalytic_load(35, '1/m')
h.set_volumetric_flow_rate(15., 'm3/h')
h.set_inlet_temperature(250, 'degC')
h.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
h.set_initial_coverage({'Rh(s)': 1})
h.set_solid_density(2300, 'kg/m3')
h.set_solid_specific_heat(750, 'J/kg/degK')
h.set_solid_thermal_conductivity(2.5, 'W/m/degK')
h.set_initial_solid_temperature(250, 'degC')
h.set_energy(True)
h.set_gas_diffusion(True)
h.set_verbosity(False)
h.set_initial_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
h.set_initial_temperature(250, 'degC')
h.set_packed_bed_reactor(0.3, 'mm', 1, 'cm', 0.75)
h.solve([0, 0.1, 0.2, 0.3, 0.5, 0.75, 1.0, 2.0, 4.0, 10., 20.], 's')
plt = ReactorPlotter(h, style='classic') # Initialize plotting object
plt.set_rc_params({'toolbar': 'None'}) # Set Rc parameter
plt.plot_species_mass_fraction(['H2', 'H2O', 'O2']) # Plot mass fraction from species names
plt.plot_species_mole_fraction(['H2', 'H2O', 'O2']) # Plot mole fraction from species names
plt.plot_coverage(['Rh(s)', 'H(s)', 'O(s)', 'OH(s)']) # Plot coverage from coverage names
plt.plot_temperature() # Plot temperature
plt.show() # Show plotsThis example show how to ** convert** Cantera file formats.
import os
from asali.utils.cantera_file_converter import CanteraFileConverter
if __name__ == "__main__":
# Convert from CHEMKIN format to YAML format
CanteraFileConverter.from_chemkin_to_yaml(kinetic_file_path=os.path.join("files", "kinetic.kin"),
thermodynamic_file_path=os.path.join("files", "thermo.tdc"),
transport_file_path=os.path.join("files", "transport.tra"),
surface_file_path=os.path.join("files", "surface.sur"),
output_file_path=os.path.join("files", "output_v3.yaml"))This example show how to solve and save 1-D pseudo-homogeneous plug flow reactor for the catalytic combustion of hydrogen over rhodium.
import os
from asali.reactors.ph1d_steady_state import SteadyStatePseudoHomogeneous1DReactor
from asali.savers.reactor import ReactorSaver
if __name__ == "__main__":
p = SteadyStatePseudoHomogeneous1DReactor(os.path.join('files', 'H2-O2-Rh.yaml'), 'gas', 'Rh_surface')
p.set_length(2.5, 'm')
p.set_diameter(10., 'mm')
p.set_pressure(20, 'bar')
p.set_catalytic_load(75, '1/m')
p.set_volumetric_flow_rate(10, 'm3/h')
p.set_inlet_temperature(240, 'degC')
p.set_inlet_mass_fraction({'O2': 0.4, 'AR': 0.5, 'H2': 0.1})
p.set_initial_coverage({'Rh(s)': 1})
p.set_energy(True)
p.set_inert_specie('AR')
p.set_inert_coverage('Rh(s)')
p.set_gas_diffusion(True)
p.set_verbosity(False)
p.solve()
svr = ReactorSaver(p) # Initialize the saver object
svr.save_using_mole_fraction(os.path.join('files', 'output_ph1d_steady_state_mole_fraction.xlsx'),
species_names=['H2', 'H2O', 'O2', 'AR'],
coverage_names=['Rh(s)', 'H(s)', 'O(s)', 'OH(s)']) #Save results on file