1D_pfr_surfchem.py (Source)

A 1-D steady state plug-flow reactor demonstrating silicon nitride (Si3N4) deposition
from ammonia (NH3) and silicon tetrafluoride (SiF4).

Assumes a constant temperature, frictionless, cylindrical reactor.

Based off the Jupyter notebook created by Yuanjie Jiang, which corresponds to the
original example from:

R.S. Larson. "PLUG: A FORTRAN program for the analysis of PLUG flow reactors with
gas-phase and surface chemistry", Sandia Report SAND-96-8211, 1996.

The results are somewhat different from those in the Larson report in part due to the
fact that this example does not include the frictional pressure drop.

Requires: cantera >= 3.0, matplotlib >= 2.0
Keywords: catalysis, plug flow reactor, reactor network, surface chemistry

import numpy as np
import cantera as ct
import matplotlib.pyplot as plt

mech = 'SiF4_NH3_mec.yaml'

# import the model for gas-Si-N interface and adjacent bulk phases
gas_si_n_interface = ct.Interface(mech, 'SI3N4')
gas = gas_si_n_interface.adjacent['gas']

# Set the initial conditions
T0 = 1713  # K
p0 = 2 * ct.one_atm / 760.0  # Pa ~2Torr
gas.TPX = T0, p0, "SiF4:0.1427, NH3:0.8573"
gas_si_n_interface.TP = T0, p0
D = 5.08e-2  # diameter of the tube [m]
Ac = np.pi * D**2 / 4  # cross section of the tube [m]
u0 = 11.53  # m/s initial velocity of the flow

reactor = ct.FlowReactor(gas)
reactor.area = Ac
reactor.mass_flow_rate = gas.density * u0 * Ac
reactor.energy_enabled = False

rsurf = ct.ReactorSurface(gas_si_n_interface, reactor)
net = ct.ReactorNet([reactor])
soln = ct.SolutionArray(gas, extra=['x', 'speed', 'surf_coverages', 'N_dep', 'Si_dep'])
kN = gas_si_n_interface.kinetics_species_index('N(D)')
kSi = gas_si_n_interface.kinetics_species_index('Si(D)')

# Integrate the reactor network
while net.distance < 0.6:
    print(net.distance, rsurf.coverages)
    wdot = rsurf.kinetics.net_production_rates

# Plot the results
plt.rcParams['figure.constrained_layout.use'] = True
f, ax = plt.subplots(2, 3, figsize=(9,6))

# plot the temperature profile along the flow direction
ax[0, 0].plot(soln.x, soln.T[:], color='C3')
ax[0, 0].set(xlabel='Distance (m)', ylabel='Temperature (K)', title='Gas properties')

# plot the pressure of the gas along the flow direction
ax_p = ax[0,0].twinx()
ax_p.plot(soln.x, soln.P, color='C2')
ax_p.set(ylabel='Pressure (Pa)')

# plot gas velocity along the flow direction
h_vel = ax[1, 0].plot(soln.x, soln.speed, color='C0', label='velocity')
ax[1, 0].set(xlabel='Distance (m)', ylabel='Velocity (m/s)')

# plot gas density along the flow direction
ax_rho = ax[1,0].twinx()
h_rho = ax_rho.plot(soln.x, soln.density * 1000, color='C1', label='density')
ax_rho.set(ylabel=r'Density ($\mathregular{g/cm^3}$)')

# plot major and minor gas species separately
minor_idx = []
major_idx = []
for i, name in enumerate(gas.species_names):
    mean = np.mean(soln(name).Y)
    if mean >= 0.001:
    elif mean >= 1e-10:

# plot major gas species along the flow direction
for j in major_idx:
    ax[0, 1].plot(soln.x, soln.Y[:,j], label=gas.species_name(j))
ax[0, 1].legend(fontsize=8, loc='best')
ax[0, 1].set(xlabel='Distance (m)', ylabel='Mass Fraction',
             title='Gas phase major species')

# plot minor gas species along the flow direction
for k, i in enumerate(minor_idx):
    style = '-' if k < 10 else '--'
    ax[1, 1].plot(soln.x, soln.Y[:,i], label=gas.species_name(i), linestyle=style)
ax[1, 1].legend(fontsize=7.5, loc='best')
ax[1, 1].set(xlabel='Distance (m)', ylabel='Mass Fraction',
             title='Gas phase minor species')

# plot the site fraction of the surface species along the flow direction
for i, name in enumerate(gas_si_n_interface.species_names):
    ax[0, 2].plot(soln.x, soln.surf_coverages[:, i], label=name)
ax[0, 2].legend(fontsize=8)
ax[0, 2].set(xlabel='Distance (m)', ylabel='Site Fraction', title='Surface species')

# plot the surface deposition of N and Si
ax[1, 2].plot(soln.x, soln.N_dep, label='N(D)')
ax[1, 2].plot(soln.x, soln.Si_dep, label='Si(D)')
ax[1, 2].set(xlabel='Distance (m)', ylabel='Deposition Rate (kmol/m$^2$/s)',
             title='Bulk deposition')
ax[1, 2].legend()