
:html_theme.sidebar_secondary.remove:

.. py:currentmodule:: cantera


.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "examples/python/reactors/1D_pfr_surfchem.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_examples_python_reactors_1D_pfr_surfchem.py>`
        to download the full example code.

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_examples_python_reactors_1D_pfr_surfchem.py:


Plug flow reactor: silicon nitride deposition
=============================================

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.
    https://doi.org/10.2172/204257

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 >= 3.2, matplotlib >= 2.0

.. tags:: Python, catalysis, plug flow reactor, reactor network, surface chemistry

.. GENERATED FROM PYTHON SOURCE LINES 24-129



.. image-sg:: /examples/python/reactors/images/sphx_glr_1D_pfr_surfchem_001.png
   :alt: Gas properties, Gas phase major species, Surface species, Gas phase minor species, Bulk deposition
   :srcset: /examples/python/reactors/images/sphx_glr_1D_pfr_surfchem_001.png, /examples/python/reactors/images/sphx_glr_1D_pfr_surfchem_001_2_00x.png 2.00x
   :class: sphx-glr-single-img


.. rst-class:: sphx-glr-script-out

 .. code-block:: none

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|

.. code-block:: Python


    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, clone=True)
    reactor.area = Ac
    reactor.mass_flow_rate = gas.density * u0 * Ac
    reactor.energy_enabled = False

    rsurf = ct.ReactorSurface(gas_si_n_interface, reactor, clone=True)
    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)
        net.step()
        wdot = rsurf.phase.net_production_rates
        soln.append(TDY=reactor.phase.TDY,
                    x=net.distance,
                    speed=reactor.speed,
                    surf_coverages=rsurf.coverages,
                    N_dep=wdot[kN],
                    Si_dep=wdot[kSi])

    # 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 ($\mathregular{g/cm^3}$)')
    ax_rho.legend(handles=h_vel+h_rho)

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

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

    plt.show()


.. rst-class:: sphx-glr-timing

   **Total running time of the script:** (0 minutes 3.053 seconds)


.. _sphx_glr_download_examples_python_reactors_1D_pfr_surfchem.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download Jupyter notebook: 1D_pfr_surfchem.ipynb <1D_pfr_surfchem.ipynb>`

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download Python source code: 1D_pfr_surfchem.py <1D_pfr_surfchem.py>`

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: 1D_pfr_surfchem.zip <1D_pfr_surfchem.zip>`


.. only:: html

 .. rst-class:: sphx-glr-signature

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