Wc_plotting.ipynb

{
 "metadata": {
  "name": "",
  "signature": "sha256:9124b9f9c4983c35b1e9780b6d69c75f78a6435df25d06f5bfa0e8fe00203274"
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 "nbformat": 3,
 "nbformat_minor": 0,
 "worksheets": [
  {
   "cells": [
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "import numpy as np\n",
      "import matplotlib.pyplot as pl\n",
      "import os\n",
      "import glob as gl\n",
      "import Cantera as ca\n",
      "%matplotlib inline"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 2
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "sim_folder = \"//home/vonrickenbach/testcases_mb/kelvin_cell_final/cylinder_tests/cylinder_test\""
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 77
    },
    {
     "cell_type": "code",
     "collapsed": true,
     "input": [
      "gas = ca.importPhase(os.path.join(sim_folder,\"cantera_input.cti\"),\"gas\")\n",
      "inter = ca.importInterface(os.path.join(sim_folder,\"cantera_input.cti\"),\"pt_surf\",[gas])\n",
      "\n",
      "\n",
      "molfractions  =  [0.003,0.1,0.064,0.072,0.76,0.003]\n",
      "\n",
      "#gas.setState_TPX(500,1E5,molfractions)\n",
      "\n",
      "species_list = [\"C3H6\",\"O2\",\"CO2\",\"H2O\",\"N2\",\"CO\",\"H2\"]\n",
      "\n",
      "\n",
      "def getSp(name):\n",
      "    return [idx for idx,sp in enumerate(species_list) if name == sp][0]\n"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 3
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "gas.speciesIndex(\"O2\")"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "prompt_number": 678,
       "text": [
        "5"
       ]
      }
     ],
     "prompt_number": 678
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "import re\n",
      "data_list = sorted(gl.glob(os.path.join(sim_folder,\"grid*\")),key=lambda item: int(re.sub(\"[^0-9]\", \"\",item)))"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 679
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "data_list"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "prompt_number": 680,
       "text": [
        "['/home/vonrickenbach/testcases_mb/kelvin_cell_final/wc_1d_tests/550_1e-05_conjugate-False_local/grid_100.dat',\n",
        " '/home/vonrickenbach/testcases_mb/kelvin_cell_final/wc_1d_tests/550_1e-05_conjugate-False_local/grid_101.dat',\n",
        " '/home/vonrickenbach/testcases_mb/kelvin_cell_final/wc_1d_tests/550_1e-05_conjugate-False_local/grid_352.dat',\n",
        " '/home/vonrickenbach/testcases_mb/kelvin_cell_final/wc_1d_tests/550_1e-05_conjugate-False_local/grid_353.dat',\n",
        " '/home/vonrickenbach/testcases_mb/kelvin_cell_final/wc_1d_tests/550_1e-05_conjugate-False_local/grid_604.dat',\n",
        " '/home/vonrickenbach/testcases_mb/kelvin_cell_final/wc_1d_tests/550_1e-05_conjugate-False_local/grid_605.dat',\n",
        " '/home/vonrickenbach/testcases_mb/kelvin_cell_final/wc_1d_tests/550_1e-05_conjugate-False_local/grid_856.dat',\n",
        " '/home/vonrickenbach/testcases_mb/kelvin_cell_final/wc_1d_tests/550_1e-05_conjugate-False_local/grid_857.dat',\n",
        " '/home/vonrickenbach/testcases_mb/kelvin_cell_final/wc_1d_tests/550_1e-05_conjugate-False_local/grid_1108.dat',\n",
        " '/home/vonrickenbach/testcases_mb/kelvin_cell_final/wc_1d_tests/550_1e-05_conjugate-False_local/grid_1109.dat']"
       ]
      }
     ],
     "prompt_number": 680
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "wc_data = []\n",
      "for data in data_list:\n",
      "    wc_data.append(np.genfromtxt(data))"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 681
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "#for sp in [s for s in species_list]:\n",
      "sp = \"C3H6\"\n",
      "#for cells in range(10):\n",
      "#  for sp in [s for s in species_list]:\n",
      "#\n",
      "#    pl.plot(wc_data[:][getSp(\"CO\"),:],'-',label=cells)\n",
      "#    pl.plot(wc_data[0][20,:],'o',label=sp)\n",
      "\n",
      "#    pl.plot(wc_data[0][-1,:],'o',label=sp)\n",
      "\n",
      "ax=pl.gca()\n",
      "#    ax.set_ylim(1E-6,1)\n",
      "#    pl.plot(wc_data[cells][-1,:],'o',label=sp)\n",
      "\n",
      "   # pl.semilogy(wc_data[cells][:,:],'o',label=sp+str(cells))\n",
      "    \n",
      "    \n",
      "#    pl.plot(cells,wc_data[cells][getSp(\"CO\"),0],'o')\n",
      "#    pl.plot(cells,wc_data[cells][getSp(\"C3H6\"),0],'o')\n",
      "#    pl.plot(cells,wc_data[cells][7,1],'o')\n",
      "#    pl.plot(cells,wc_data[0][0,:],'o')\n",
      "#    pl.semilogy(cells,wc_data[cells][7,1],'o')\n",
      "pl.plot(wc_data[3][0,:],'o',label=\"C3H6_2\")\n",
      "\n",
      "\n",
      "\n",
      "\n",
      "pl.legend()"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "prompt_number": 682,
       "text": [
        "<matplotlib.legend.Legend at 0x141016d0>"
       ]
      },
      {
       "metadata": {},
       "output_type": "display_data",
       "png": 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FRPbu3SuPPPKIun3t2jX50Y9+JHFxcWK1WuUf//EfZXh4OOzxbN++XXQ6nRiNRvVmMplC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\nAElFTkSuQmCC\n",
       "text": [
        "<matplotlib.figure.Figure at 0x13e8be10>"
       ]
      }
     ],
     "prompt_number": 682
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "wc_data[0]"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "prompt_number": 498,
       "text": [
        "array([[  4.37553000e-03,   4.37307000e-03,   4.37304000e-03],\n",
        "       [  1.10973000e-01,   1.10949000e-01,   1.10949000e-01],\n",
        "       [  9.79363000e-02,   9.80070000e-02,   9.80079000e-02],\n",
        "       [  4.50231000e-02,   4.50248000e-02,   4.50249000e-02],\n",
        "       [  7.38882000e-01,   7.38882000e-01,   7.38882000e-01],\n",
        "       [  2.80973000e-03,   2.77809000e-03,   2.77770000e-03],\n",
        "       [  8.71605000e-16,   9.76268000e-16,   9.77558000e-16],\n",
        "       [  9.60623000e-04,   9.60706000e-04,   0.00000000e+00],\n",
        "       [  2.14663000e-04,   2.14712000e-04,   0.00000000e+00],\n",
        "       [  3.72090000e-06,   3.72140000e-06,   0.00000000e+00],\n",
        "       [  2.36879000e-08,   2.36900000e-08,   0.00000000e+00],\n",
        "       [  1.61905000e-05,   1.61919000e-05,   0.00000000e+00],\n",
        "       [  3.85802000e-07,   3.85841000e-07,   0.00000000e+00],\n",
        "       [  7.92922000e-01,   7.92916000e-01,   0.00000000e+00],\n",
        "       [  2.05830000e-01,   2.05836000e-01,   0.00000000e+00],\n",
        "       [  2.02180000e-07,   2.02192000e-07,   0.00000000e+00],\n",
        "       [  6.71352000e-06,   6.71409000e-06,   0.00000000e+00],\n",
        "       [  1.76513000e-09,   1.76513000e-09,   0.00000000e+00],\n",
        "       [  1.81742000e-08,   1.81729000e-08,   0.00000000e+00],\n",
        "       [  4.05709000e-07,   4.05652000e-07,   0.00000000e+00],\n",
        "       [  4.47846000e-05,   4.47909000e-05,   0.00000000e+00],\n",
        "       [  1.95308000e-12,   1.95319000e-12,   0.00000000e+00],\n",
        "       [  4.00429000e-08,   4.00381000e-08,   0.00000000e+00],\n",
        "       [  3.65085000e-13,   3.64999000e-13,   0.00000000e+00],\n",
        "       [  4.38834000e-18,   8.64697000e-25,   0.00000000e+00],\n",
        "       [  3.23076000e-23,   8.64697000e-25,   0.00000000e+00],\n",
        "       [  5.01281000e-18,   8.64697000e-25,   0.00000000e+00],\n",
        "       [  1.16640000e-18,   8.64697000e-25,   0.00000000e+00],\n",
        "       [  3.29341000e-18,   8.64697000e-25,   0.00000000e+00],\n",
        "       [  5.50000000e+02,   5.50343000e+02,   5.50343000e+02]])"
       ]
      }
     ],
     "prompt_number": 498
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "getSp(\"CO\")\n"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "prompt_number": 202,
       "text": [
        "5"
       ]
      }
     ],
     "prompt_number": 202
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 7
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "\n"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 7
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [],
     "language": "python",
     "metadata": {},
     "outputs": []
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "gas = ca.importPhase(os.path.join(sim_folder,\"cantera_input.cti\"),\"gas\")\n",
      "inter = ca.importInterface(os.path.join(sim_folder,\"cantera_input.cti\"),\"pt_surf\",[gas])\n",
      "\n",
      "\n",
      "\n",
      "mfs = [1E-10,1E-11,1E-14,]\n",
      "\n",
      "for temp in [500,600,700,800,900,1000]:\n",
      "#for temp in [600]:\n",
      "\n",
      "    coverages = []\n",
      "    for mf in mfs:\n",
      "        massfraction=  np.array([mf,0.1,0.064,0.072,0.76,mf,0])\n",
      "\n",
      "        gas.setState_TPY(temp,1E5,massfraction)\n",
      "        inter.setTemperature(temp)\n",
      " #       inter.setCoverages([0.001,1.0,1E-25,1E-25,1E-25,1E-25,1E-25,1E-25,1E-25,1E-25,1E-25,1E-25,1E-25,1E-25,1E-25,1E-25,1E-25])\n",
      " #       inter.setCoverages([1.0,0.0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0])\n",
      "\n",
      "        print(temp,mf)\n",
      "        inter.advanceCoverages(1000)\n",
      "        coverages.append(inter.coverages())\n",
      " \n",
      "    pl.loglog(mfs,np.array(coverages)[:,inter.speciesIndex(\"CH3CO(S)\")])"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "(500, 1e-10)\n",
        "(500, 1e-11)"
       ]
      },
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "\n",
        "(500, 1e-14)\n",
        "(600, 1e-10)"
       ]
      },
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "\n",
        "(600, 1e-11)\n",
        "(600, 1e-14)\n",
        "(700, 1e-10)\n",
        "(700, 1e-11)\n",
        "(700, 1e-14)\n",
        "(800, 1e-10)"
       ]
      },
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "\n",
        "(800, 1e-11)\n",
        "(800, 1e-14)\n",
        "(900, 1e-10)\n",
        "(900, 1e-11)\n",
        "(900, 1e-14)\n",
        "(1000, 1e-10)\n",
        "(1000, 1e-11)\n",
        "(1000, 1e-14)"
       ]
      },
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "\n"
       ]
      },
      {
       "metadata": {},
       "output_type": "display_data",
       "png": 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       "text": [
        "<matplotlib.figure.Figure at 0x3df1410>"
       ]
      }
     ],
     "prompt_number": 81
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "inter.spe"
     ],
     "language": "python",
     "metadata": {},
     "outputs": []
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "filename =  os.path.join(sim_folder,\"cantera_input.cti\")\n",
      "!cat $filename"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "#***********************************************************************\r\n",
        "#****                                                                  *\r\n",
        "#****     C3H6-NO-CO-CO2-O2 SURFACE MECHANISM  ON PT/Rh              *\r\n",
        "#****                                                                *\r\n",
        "#****     D. Chatterjee, O. Deutschmann, L. Maier, J. Warnatz        *\r\n",
        "#****     Heidelberg University, Germany                             *\r\n",
        "#****     Contact: O. Deutschmann, mail@detchem.com                  *\r\n",
        "#****                                                                *\r\n",
        "#****                                                                *\r\n",
        "#****     Reference:                                                 *\r\n",
        "#****     (1)   D. Chatterjee, O. Deutschmann, J. Warnatz.           *\r\n",
        "#****           Detailed surface reaction mechanism in a three-way   *\r\n",
        "#****           catalyst. Faraday Discussions 119 (2001) 371-384     *\r\n",
        "#****                                                                *\r\n",
        "#****     SURFACE CHEMKIN format                                       *\r\n",
        "#****                                                                  *\r\n",
        "#****     Kinetic data:                                                *\r\n",
        "#****      k = A * T**b * exp (-Ea/RT)         A          b       Ea   *\r\n",
        "#****                                       (cm,mol,s)    -     kJ/mol *\r\n",
        "#****                                                                  *\r\n",
        "#****                                                                  *\r\n",
        "#****                                                                  *\r\n",
        "#****     There are three different kinds of adsorption sites:         *\r\n",
        "#****     Pt(S) nucleophilic  = (S)\r\n",
        "#****     Pt(S) electrophilic = (S2)                                   *\r\n",
        "#****     Rh(S1) = (S1)\r\n",
        "#****     The total surface is made of 75% Pt and 25% Rh, i.e.         *\r\n",
        "#****        the initial coverage must be 0.75 (S) amd 0.25 (S1).      *\r\n",
        "#****                                                                  *\r\n",
        "#****     The mechanism is valid only for this Pt/Rh ratio!!!          *\r\n",
        "#****     In particular, the coverage dependent activation energies    *\r\n",
        "#****     are scaled for that ratio!                                   *\r\n",
        "#****                                                                  *\r\n",
        "#***********************************************************************\r\n",
        "\r\n",
        "units(length = \"cm\", time = \"s\", quantity = \"mol\", act_energy = \"kJ/mol\")\r\n",
        "\r\n",
        "\r\n",
        "#\r\n",
        "# Define a gas mixture. This contains only major species, and no\r\n",
        "# gas-phase reactions. \r\n",
        "# \r\n",
        "ideal_gas(name = \"gas\",\r\n",
        "          elements = \"O H C N\",\r\n",
        "          species = [\"C3H6\",\"gri30:O2 CO2 H2O N2 CO H2\"],\r\n",
        "          transport = \"Mix\",\r\n",
        "          )\r\n",
        "\r\n",
        "\r\n",
        "\r\n",
        "#\r\n",
        "# The platinum surface. \r\n",
        "ideal_interface(name = \"pt_surf\",\r\n",
        "                elements = \" Pt  H  O  C N\",\r\n",
        "                species = \"\"\" PT(S) O(S)\r\n",
        "                              C3H6(S)  H(S)  H2O(S)  CO2(S)  CO(S)\r\n",
        "                              C3H5(S)  C2H3(S) C3H5(S1) C3H4(S1)\r\n",
        "                              CH2(S) CH3(S) OH(S) CH(S) C(S) \r\n",
        "                              CH3CO(S)\"\"\",\r\n",
        "                phases = \"gas\",\r\n",
        "                site_density = 2.72e-9,\r\n",
        "                reactions = \"all\"\r\n",
        ")\r\n",
        "\r\n",
        "#-------------------------------------------------------------------------------\r\n",
        "#  Species data \r\n",
        "#-------------------------------------------------------------------------------\r\n",
        "                 \r\n",
        "species(name = \"C3H6\",\r\n",
        "    atoms = \" C:3  H:6 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  200.00,  1000.00], [  3.834645240E+00,   3.290784050E-03, \r\n",
        "                5.052281840E-05,  -6.662514180E-08,   2.637075850E-11,\r\n",
        "                7.538382950E+02,   7.534109950E+00] ),\r\n",
        "       NASA( [ 1000.00,  6000.00], [  6.038704990E+00,   1.629638950E-02, \r\n",
        "               -5.821306240E-06,   9.359364830E-10,  -5.586029030E-14,\r\n",
        "               -7.765950920E+02,  -8.438243220E+00] )\r\n",
        "             ),\r\n",
        "    transport = gas_transport(\r\n",
        "                     geom = \"nonlinear\",\r\n",
        "                     diam =     4.140,\r\n",
        "                     well_depth =   307.8,\r\n",
        "                     dipole =     0.0,\r\n",
        "                     rot_relax =     1.0),\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"PT(S)\",\r\n",
        "    atoms = \" Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"NO(S)\",\r\n",
        "    atoms = \"N:1 O:1 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"NO2(S)\",\r\n",
        "    atoms = \"N:1 O:2 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"N2O(S)\",\r\n",
        "    atoms = \"N:2 O:1 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"N(S)\",\r\n",
        "    atoms = \"N:1 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "\r\n",
        "species(name = \"O(S)\",\r\n",
        "    atoms = \" O:1  Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [ -9.498690400E-01,   7.404230500E-03, \r\n",
        "               -1.045142400E-06,  -6.112042000E-09,   3.378799200E-12,\r\n",
        "               -1.320991200E+04,   3.613790500E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  1.945418000E+00,   9.176164700E-04, \r\n",
        "               -1.122671900E-07,  -9.909962400E-11,   2.430769900E-14,\r\n",
        "               -1.400518700E+04,  -1.153166300E+01] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"C3H6(S)\",\r\n",
        "    atoms = \" C:3 H:6 Pt:2 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"C2H3O(S)\",\r\n",
        "    atoms = \" C:2 H:3 O:1 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"CH3CO(S)\",\r\n",
        "    atoms = \" C:2 H:3 O:1 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"CHO(S)\",\r\n",
        "    atoms = \" C:1 H:1 O:1 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"C3H5(S)\",\r\n",
        "    atoms = \" C:3 H:5 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"C2H3(S)\",\r\n",
        "    atoms = \" C:2 H:3 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"C3H5(S1)\",\r\n",
        "    atoms = \" C:3 H:5 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"C3H4(S1)\",\r\n",
        "    atoms = \" C:3 H:4 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"C3H3(S1)\",\r\n",
        "    atoms = \" C:3 H:3 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"C3H2(S1)\",\r\n",
        "    atoms = \" C:3 H:2 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"C2H2(S1)\",\r\n",
        "    atoms = \" C:2 H:2 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"CH(S1)\",\r\n",
        "    atoms = \" C:1 H:1 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [ 300.00,  3000.00], [  0,   0, \r\n",
        "               0,  0,   0,\r\n",
        "               0,  0] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "\r\n",
        "\r\n",
        "species(name = \"H(S)\",\r\n",
        "    atoms = \" H:1  Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [ -1.302987700E+00,   5.417319900E-03, \r\n",
        "                3.127797200E-07,  -3.232853300E-09,   1.136282000E-12,\r\n",
        "               -4.227707500E+03,   5.874323800E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  1.069699600E+00,   1.543223000E-03, \r\n",
        "               -1.550092200E-07,  -1.657316500E-10,   3.835934700E-14,\r\n",
        "               -5.054612800E+03,  -7.155523800E+00] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"H2O(S)\",\r\n",
        "    atoms = \" O:1  H:2  Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [ -2.765155300E+00,   1.331511500E-02, \r\n",
        "                1.012769500E-06,  -7.182008300E-09,   2.281377600E-12,\r\n",
        "               -3.639805500E+04,   1.209814500E+01] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  2.580305100E+00,   4.957082700E-03, \r\n",
        "               -4.689405600E-07,  -5.263313700E-10,   1.199832200E-13,\r\n",
        "               -3.830223400E+04,  -1.740632200E+01] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"HCOO(S)\",\r\n",
        "    atoms = \"H:1 C:1 O:2 Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  0.000000001E-20,   0.000000000E+00, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "                0.000000000E+00,   0.000000000E+00] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"OH(S)\",\r\n",
        "    atoms = \" O:1  H:1  Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [ -2.034088100E+00,   9.366268300E-03, \r\n",
        "                6.627521400E-07,  -5.207488700E-09,   1.708873500E-12,\r\n",
        "               -2.531994900E+04,   8.986318600E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  1.824997300E+00,   3.250156500E-03, \r\n",
        "               -3.119754100E-07,  -3.460320600E-10,   7.917147200E-14,\r\n",
        "               -2.668549200E+04,  -1.228089100E+01] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"CO(S)\",\r\n",
        "    atoms = \" C:1  O:1  Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  4.890746600E+00,   6.813423500E-05, \r\n",
        "                1.976881400E-07,   1.238866900E-09,  -9.033924900E-13,\r\n",
        "               -3.229783600E+04,  -1.745316100E+01] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  4.708377800E+00,   9.603729700E-04, \r\n",
        "               -1.180527900E-07,  -7.688382600E-11,   1.823200000E-14,\r\n",
        "               -3.231172300E+04,  -1.671959300E+01] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"CO2(S)\",\r\n",
        "    atoms = \" C:1  O:2  Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  4.690000000E-01,   6.266200000E-03, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "               -5.045870000E+04,  -4.555000000E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  4.690000000E-01,   6.266000000E-03, \r\n",
        "                0.000000000E+00,   0.000000000E+00,   0.000000000E+00,\r\n",
        "               -5.045870000E+04,  -4.555000000E+00] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"CH3(S)\",\r\n",
        "    atoms = \" C:1  H:3  Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  1.291921700E+00,   7.267560300E-03, \r\n",
        "                9.817947600E-07,  -2.047129400E-09,   9.083271700E-14,\r\n",
        "               -2.574561000E+03,  -1.198303700E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  3.001616500E+00,   5.408450500E-03, \r\n",
        "               -4.053805800E-07,  -5.342246600E-10,   1.145188700E-13,\r\n",
        "               -3.275272200E+03,  -1.096598400E+01] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"CH2(S)\",\r\n",
        "    atoms = \" C:1  H:2  Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [ -1.487640400E-01,   5.139628900E-03, \r\n",
        "                1.121107500E-06,  -8.275545200E-10,  -4.457234500E-13,\r\n",
        "                1.087870000E+04,   5.745188200E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  7.407612200E-01,   4.803253300E-03, \r\n",
        "               -3.282563300E-07,  -4.777978600E-10,   1.007345200E-13,\r\n",
        "                1.044375200E+04,   4.084208600E-01] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"CH(S)\",\r\n",
        "    atoms = \" C:1  H:1  Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  8.415748500E-01,   1.309538000E-03, \r\n",
        "                2.846457500E-07,   6.386290400E-10,  -4.276665800E-13,\r\n",
        "                2.233280100E+04,   1.145230500E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [ -4.824247200E-03,   3.044623900E-03, \r\n",
        "               -1.606609900E-07,  -2.904170000E-10,   5.799992400E-14,\r\n",
        "                2.259521900E+04,   5.667781800E+00] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "species(name = \"C(S)\",\r\n",
        "    atoms = \" C:1  Pt:1 \",\r\n",
        "    thermo = (\r\n",
        "       NASA( [  300.00,  1000.00], [  5.892401900E-01,   2.501284200E-03, \r\n",
        "               -3.422949800E-07,  -1.899434600E-09,   1.019040600E-12,\r\n",
        "                1.023692300E+04,   2.193701700E+00] ),\r\n",
        "       NASA( [ 1000.00,  3000.00], [  1.579282400E+00,   3.652870100E-04, \r\n",
        "               -5.065767200E-08,  -3.488485500E-11,   8.808969900E-15,\r\n",
        "                9.953575200E+03,  -3.024049500E+00] )\r\n",
        "             )\r\n",
        "       )\r\n",
        "\r\n",
        "\r\n",
        "\r\n",
        "\r\n",
        "#-------------------------------------------------------------------------------\r\n",
        "#  Reaction data \r\n",
        "#-------------------------------------------------------------------------------\r\n",
        "\r\n",
        "# Adsorption reactions\r\n",
        "\r\n",
        "#\r\n",
        "#O2      +Pt(S)   +Pt(S)  =>O(S)    +O(S)      7.000E-02  0.0       0.0\r\n",
        "#\t\t\t\tSTICK\r\n",
        "#1\r\n",
        "surface_reaction(\"O2 + 2 PT(S) => 2 O(S)\", stick(0.07,0.0,0.0))\r\n",
        "\r\n",
        "#2\r\n",
        "surface_reaction(\"C3H6 + 2 PT(S) => C3H6(S)\", stick(0.98,0.0,0.0))\r\n",
        "\r\n",
        "#3\r\n",
        "surface_reaction(\"C3H6 + O(S) +  PT(S) => C3H5(S1) + OH(S)\", stick(0.05,0.0,0.0,\r\n",
        "                                 coverage = ['PT(S)',0.0,-0.9, 0.0]))\r\n",
        "\r\n",
        "#4\r\n",
        "surface_reaction( \"H2 + 2 PT(S) => H(S) + H(S)\",stick(0.046, 0.0, 0.0,\r\n",
        "                                 coverage = ['PT(S)',0.0,-1.0, 0.0]))\r\n",
        "\r\n",
        "#5\r\n",
        "surface_reaction( \"H2O + PT(S) => H2O(S)\",stick(0.75, 0.0, 0.0))\r\n",
        "\r\n",
        "#6\r\n",
        "surface_reaction( \"CO2 + PT(S) => CO2(S)\",stick(0.005, 0.0, 0.0))\r\n",
        "\r\n",
        "#7\r\n",
        "surface_reaction( \"CO + PT(S) => CO(S)\",stick(0.84, 0.0, 0.0))\r\n",
        "\r\n",
        "#surface_reaction( \"NO + PT(S) => NO(S)\",stick(0.85, 0.0, 0.0))\r\n",
        "\r\n",
        "#*********************************************************************\r\n",
        "#**** 2. DESORPTION                   \r\n",
        "#*********************************************************************\r\n",
        "\r\n",
        "#8\r\n",
        "surface_reaction( \"2 O(S) => 2 PT(S) + O2\",\r\n",
        "                  Arrhenius(3.22E21, 0.0, 224.71,\r\n",
        "                            coverage = ['O(S)', 0.0, 0.0, -120]))\r\n",
        "\r\n",
        "#9\r\n",
        "surface_reaction( \"C3H6(S) => C3H6 + 2 PT(S)\",\r\n",
        "                  Arrhenius(3.69E12, 0.0, 74.37))\r\n",
        "\r\n",
        "#10\r\n",
        "surface_reaction(\"C3H5(S1) + OH(S) => C3H6 + O(S) + PT(S)\", [3.7E21,0,31])\r\n",
        "\r\n",
        "#11\r\n",
        "surface_reaction( \"2 H(S) => H2 + 2 PT(S)\",   \r\n",
        "\t\t                     Arrhenius(2.120000E+21, 0, 69.11,\r\n",
        "                                      coverage=['H(S)',0.0,0.0,-6.0]))\r\n",
        "\r\n",
        "#12\r\n",
        "surface_reaction( \"H2O(S) => H2O + PT(S)\",   [5.0100000E+13, 0, 49.16])\r\n",
        "\r\n",
        "#13\r\n",
        "surface_reaction( \"CO(S) => CO + PT(S)\",\r\n",
        "\t\t                     Arrhenius(2.13E13, 0, 136.19,\r\n",
        "                                      coverage=['CO(S)',0.0,0.0,-33.0]))\r\n",
        "\r\n",
        "#14\r\n",
        "surface_reaction( \"CO2(S) => CO2 + PT(S)\",   [3.57E10, 0, 23.66])\r\n",
        "\r\n",
        "#surface_reaction( \"NO(S) => NO + PT(S)\",   [1.00000E+16, 0, 140.0])\r\n",
        "\r\n",
        "#surface_reaction( \"2 N(S) => N2 + 2 PT(S)\",   \r\n",
        "#                                          Arrhenius(3.7E21, 0, 113.9,\r\n",
        "#\t\t\t\t\t  coverage=['CO(S)',0.0,0.0,-75.0]))\r\n",
        "\r\n",
        "#***********************************************************************\r\n",
        "#**** 3.  SURFACE REACTIONS\r\n",
        "#***********************************************************************\r\n",
        "#surface_reaction(\"CHO(S)   + PT(S)  => OH(S)   + C(S)\", [1.360E+40,0.0,00.0])\r\n",
        "\r\n",
        "# c3h6 abbau\r\n",
        "#15\r\n",
        "surface_reaction(\"C3H6(S)           => C3H5(S) + H(S)\",[1.000E+13,0.0,75.4])\r\n",
        "#16\r\n",
        "surface_reaction(\"C3H5(S)  + H(S)   => C3H6(S)\",[3.670E+21,0.0,48.8])\r\n",
        "#17\r\n",
        "surface_reaction(\"C3H5(S)  + PT(S)  => C2H3(S) + CH2(S)\",[3.700E+21,0.0,108.2])\r\n",
        "#18\r\n",
        "surface_reaction(\"C2H3(S)  + CH2(S) => C3H5(S) + PT(S)\",[3.670E+21,0.0,3.34])\r\n",
        "#19\r\n",
        "surface_reaction(\"C2H3(S)  + PT(S)  => CH3(S)  + C(S)\",[3.700E+21,0.0,46.0])\r\n",
        "#20\r\n",
        "surface_reaction(\"CH3(S)   + C(S)   => C2H3(S) + PT(S)\",[3.720E+21,0.0,46.65])\r\n",
        "\r\n",
        "# c3h5(s1) abbau\r\n",
        "#21\r\n",
        "surface_reaction(\"C3H5(S1) + O(S)   => C3H4(S1) + OH(S)\",[5E21,0.0,70])\r\n",
        "#22\r\n",
        "#surface_reaction(\"C3H4(S1) + 4 O(S) + 2 PT(S)  => 3 C(S) + 4 OH(S)\",[1.37E46,0.0,0.0])\r\n",
        "surface_reaction(\"C3H4(S1) + 4 O(S) + 2 PT(S)  => 3 C(S) + 4 OH(S)\",Arrhenius(2.6E64,0.0,0.0,\r\n",
        "                                 coverage = (['PT(S)',0.0,-1.0, 0.0],['O(S)',0.0,-3,0.0])))\r\n",
        "#surface_reaction(\"C3H4(S1) + O(S)   => C3H3(S1) + OH(S)\",[3.700E+21,0.0,0.0])\r\n",
        "#23\r\n",
        "#surface_reaction(\"C3H3(S1) + O(S) + PT(S)   => C2H2(S1) + OH(S) + C(S)\",[1.3600E+40,0.0,0.0])\r\n",
        "##24\r\n",
        "#surface_reaction(\"C2H2(S1) + O(S) + PT(S)  => OH(S) + C(S) + CH(S1)\",[1.36E+40,0.0,0.0])\r\n",
        "##25\r\n",
        "#surface_reaction(\"CH(S1)   + O(S)   => OH(S) + C(S)\",[3.700E+40,0.0,0.0])\r\n",
        "\r\n",
        "# chx abbau\r\n",
        "#26\r\n",
        "surface_reaction(\"CH3(S)  + PT(S)  => CH2(S) + H(S)\",[1.26E+22,0.0,70.4])\r\n",
        "#27\r\n",
        "surface_reaction(\"CH2(S)  + H(S)   => CH3(S) + PT(S)\",[2.94E+22,0.0,0.41])\r\n",
        "#28\r\n",
        "surface_reaction(\"CH2(S)  + PT(S)  => CH(S) + H(S)\",[7.00E+22,0.0,59.20])\r\n",
        "#29\r\n",
        "surface_reaction(\"CH(S)  + H(S)    => CH2(S) + PT(S)\",[8.1100E+22,0.0,0.71])\r\n",
        "#30\r\n",
        "surface_reaction(\"CH(S)  + PT(S)   => C(S)  + H(S)\",[3.090E+22,0.0,0.0])\r\n",
        "#31\r\n",
        "surface_reaction(\"C(S)   + H(S)    => CH(S) + PT(S)\",[5.79E+21,0.0,128.87])\r\n",
        "\r\n",
        "##c2hx oxidation\r\n",
        "#32\r\n",
        "surface_reaction(\"C2H3(S)   + O(S)   => CH3CO(S)  + PT(S)\",[3.700E+19,0.0,62.3])\r\n",
        "#33\r\n",
        "surface_reaction(\"CH3CO(S)  + PT(S)  => C2H3(S)  + O(S)\",Arrhenius(7.89E+20,0.0,191.39,\r\n",
        "                                    coverage=[\"O(S)\",0,0,60]))\r\n",
        "#\r\n",
        "#33\r\n",
        "surface_reaction(\"CH3(S)   + CO(S)   => CH3CO(S)   + PT(S)\",[3.700E+21,0.0,82.9])\r\n",
        "#34\r\n",
        "surface_reaction(\"CH3CO(S)   + PT(S)   => CH3(S) + CO(S)\",Arrhenius(1.7500E+23,0.0,6.12, coverage=[\"CO\",0,0,33]))\r\n",
        "\r\n",
        "#chx oxidation\r\n",
        "#35\r\n",
        "surface_reaction(\"CH3(S)   + O(S)   => CH2(S)  + OH(S)\",[3.700E+21,0.0,36.6])\r\n",
        "#36\r\n",
        "surface_reaction(\"CH2(S)   + OH(S)  => CH3(S)  + O(S)\",[2.3400E+22,0.0,25.98])\r\n",
        "#37\r\n",
        "surface_reaction(\"CH2(S)   + O(S)   => CH(S)   + OH(S)\",[3.700E+21,0.0,25.1])\r\n",
        "#38\r\n",
        "surface_reaction(\"CH(S)    + OH(S)  => CH2(S)  + O(S)\",[1.1600E+21,0.0,26.8])\r\n",
        "#39\r\n",
        "surface_reaction(\"CH(S)    + O(S)   => C(S)    + OH(S)\",[3.700E+21,0.0,25.1])\r\n",
        "#40\r\n",
        "surface_reaction(\"C(S)     + OH(S)  => CH(S)   + O(S)\",[1.8800E+21,0.0,214.16])\r\n",
        "\r\n",
        "#H, OH, H2O reactions\r\n",
        "#41\r\n",
        "surface_reaction(\"O(S)     + H(S)   => OH(S)   + PT(S)\",[3.700E+20,0.0,70.5])\r\n",
        "#42\r\n",
        "surface_reaction(\"OH(S)    + PT(S)  => O(S)    + H(S)\",[1E+21,0.0,130.69])\r\n",
        "#43\r\n",
        "surface_reaction(\"H(S)     + OH(S)  => H2O(S)  + PT(S)\",[3.700E+21,0.0,17.4])\r\n",
        "#44\r\n",
        "surface_reaction(\"H2O(S)   + PT(S)  => H(S)    + OH(S)\",[6.82E+20,0.0,67.56])\r\n",
        "#45\r\n",
        "surface_reaction(\"OH(S)    + OH(S)  => H2O(S)  + O(S)\",[3.700E+21,0.0,48.2])\r\n",
        "#46\r\n",
        "surface_reaction(\"H2O(S)   + O(S)   => OH(S)   + OH(S)\",[2.520E+20,0.0,38.7])\r\n",
        "\r\n",
        "\r\n",
        "#co oxidation\r\n",
        "#47\r\n",
        "surface_reaction(\"CO(S)    + O(S)   => CO2(S)  + PT(S)\",Arrhenius(3.7E20,0.0,108.0,coverage=([\"CO(S)\",0.0,0.0,-33.0],[\"NO(S)\",0.0,0.0,90.0])))\r\n",
        "\r\n",
        "#48\r\n",
        "surface_reaction(\"CO2(S)  + PT(S)  => CO(S)   + O(S) \",Arrhenius(3.960E+21,0.0,165.59,\r\n",
        "                                 coverage=[\"O(S)\",0.0,0.0,60.0]))\r\n",
        "#49\r\n",
        "surface_reaction(\"C(S)    + O(S)   => CO(S)   + PT(S) \",Arrhenius(3.700E+21,0.0,0.0,\r\n",
        "                                 coverage=[\"CO(S)\",0.0,0.0,33.0]))\r\n",
        "#50\r\n",
        "surface_reaction(\"CO(S)   + PT(S)  => C(S)    + O(S) \",Arrhenius(1.6600E+21,0.0,205.42,\r\n",
        "                                 coverage=[\"O(S)\",0.0,0.0,60.0]))\r\n",
        "\r\n",
        "#surface_reaction(\"NO(S)   + PT(S)  => N(S)    + O(S) \",Arrhenius(5.0E20,0.0,107.8,\r\n",
        "#                                 coverage=[\"CO(S)\",0.0,0.0,33.0]))\r\n",
        "#\r\n",
        "#surface_reaction(\"N(S)   + O(S)  => NO(S)    + PT(S) \",Arrhenius(1.0E21,0.0,122.6,\r\n",
        "#                                 coverage=[\"O(S)\",0.0,0.0,-60.0]))\r\n",
        "#\r\n",
        "#surface_reaction(\"O(S)   + NO  => NO2(S)    \",Arrhenius(2.0E13,0.0,111.3,\r\n",
        "#                                 coverage=([\"CO(S)\",0.0,0.0,75.0],[\"O(S)\",0,0,-60])))\r\n",
        "#\r\n",
        "#surface_reaction(\"NO2(S)  => O(S) + NO\",Arrhenius(3.3E14,0.0,115.5))\r\n",
        "#\r\n",
        "#surface_reaction(\"N(S) + NO(S) => N2O(S) + PT(S)\",Arrhenius(1.0E21,0.0,90.9))\r\n",
        "#\r\n",
        "#surface_reaction(\"N2O(S) + PT(S)  => N(S) + NO(S)\",Arrhenius(2.9E24,0.0,133.1))\r\n",
        "#\r\n",
        "#surface_reaction(\"O(S)   + NO(S)  => NO2(S) + PT(S)\",Arrhenius(1.3E17,0.0,133,\r\n",
        "#                                 coverage=[\"CO(S)\",0.0,0.0,75.0]))\r\n",
        "#\r\n",
        "#surface_reaction(\"NO2(S)   + PT(S)  => O(S)    + NO(S) \",Arrhenius(8.1E18,0.0,58.0))\r\n",
        "#\r\n",
        "#surface_reaction(\"H(S)   + NO(S)  => OH(S)    + N(S) \",Arrhenius(1.2E21,0.0,25,\r\n",
        "#                                 coverage=[\"CO(S)\",0.0,0.0,80.0]))\r\n",
        "#\r\n",
        "#surface_reaction(\"OH(S)   + N(S)  => H(S)    + NO(S) \",Arrhenius(6.4E21,0.0,99.9))\r\n",
        "#surface_reaction(\"NO2(S)   + H(S)  => OH(S)    + NO(S) \",Arrhenius(3.9E21,0.0,20))\r\n",
        "#surface_reaction(\"OH(S)   + NO(S)  => NO2(S)    + H(S) \",Arrhenius(6.1E22,0.0,175.3))\r\n",
        "#\r\n",
        "#surface_reaction(\"NO   + PT(S)  => NO(S) \",stick(0.85,0.0,0.0))\r\n",
        "#surface_reaction(\"NO(S)   => NO + PT(S) \",Arrhenius(2.1E12,0.0,80.7))\r\n",
        "#surface_reaction(\"NO2   + PT(S)  => NO2(S) \",stick(0.9,0.0,0.0))\r\n",
        "#surface_reaction(\"NO2(S)   => NO2 + PT(S) \",Arrhenius(1.4E13,0.0,61.0))\r\n",
        "#surface_reaction(\"N2O   + PT(S)  => N2O(S) \",stick(0.025,0.0,0.0))\r\n",
        "#surface_reaction(\"N2O(S)   => N2O + PT(S) \",Arrhenius(1.2E10,0.0,0.7))\r\n",
        "#surface_reaction(\"2 N(S)   => 2 PT(S) + N2 \",Arrhenius(3.7E21,0.0,113.9,\r\n",
        "#                             coverage=[\"CO\",0,0,-75]))\r\n",
        "#\r\n",
        "#\r\n",
        "#surface_reaction(\"OH(S) + CO(S)  => HCOO(S) + PT(S) \",Arrhenius(3.7E21,0.0,94.2))\r\n",
        "#surface_reaction(\"HCOO(S) + PT(S)  => OH(S) + CO(S) \",Arrhenius(1.33E21,0.0,0.870))\r\n",
        "#surface_reaction(\"HCOO(S) + O(S)  => OH(S) + CO2(S) \",Arrhenius(3.7E21,0.0,0.870))\r\n",
        "#surface_reaction(\"OH(S) + CO2(S)  => HCOO(S) + O(S) \",Arrhenius(2.787E21,0.0,151.05))\r\n",
        "#surface_reaction(\"HCOO(S) + PT(S)  => CO2(S) + H(S) \",Arrhenius(3.7E21,0.0,0.0))\r\n",
        "#surface_reaction(\"CO2(S) + H(S)  => HCOO(S) + PT(S) \",Arrhenius(2.787E21,0.0,90.05))\r\n",
        "#\r\n",
        "#\r\n"
       ]
      }
     ],
     "prompt_number": 12
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [],
     "language": "python",
     "metadata": {},
     "outputs": []
    }
   ],
   "metadata": {}
  }
 ]
}