generator: cti2yaml
cantera-version: 2.6.0a3
date: Sat, 23 Oct 2021 00:07:20 +0000
input-files: [Mayur-ISSP.cti]

units: {activation-energy: kJ/mol}

phases:
- name: anode
  thermo: binary-solution-tabulated
  elements: [Li, C]
  species: ['Li[anode]', 'V[anode]']
  standard-concentration-basis: unity
  tabulated-species: Li[anode]
  tabulated-thermo:
    units: {energy: J, quantity: mol}
    mole-fractions: [0.0, 1.0e-03, 2.0e-03, 3.0e-03, 4.0e-03, 5.0e-03, 6.0e-03,
      7.0e-03, 8.0e-03, 9.0e-03, 0.01, 0.02, 0.03, 0.04, 0.05, 0.06, 0.07,
      0.08, 0.09, 0.1, 0.11, 0.12, 0.13, 0.14, 0.15, 0.16, 0.17, 0.18, 0.19,
      0.2, 0.21, 0.22, 0.23, 0.24, 0.25, 0.26, 0.27, 0.28, 0.29, 0.3, 0.31,
      0.32, 0.33, 0.34, 0.35, 0.36, 0.37, 0.38, 0.39, 0.4, 0.41, 0.42, 0.43,
      0.44, 0.45, 0.46, 0.47, 0.48, 0.49, 0.5, 0.51, 0.52, 0.53, 0.54, 0.55,
      0.56, 0.57, 0.58, 0.59, 0.6, 0.61, 0.62, 0.63, 0.64, 0.65, 0.66, 0.67,
      0.68, 0.69, 0.7, 0.71, 0.72, 0.73, 0.74, 0.75, 0.76]
    enthalpy: [-1.0e+06, -3.0e+05, -2.3e+05, -1.8e+05, -1.4e+05, -1.2e+05,
      -1.0e+05, -8.5e+04, -7.0e+04, -6.0e+04, -5.256149e+04, -3.809295e+04,
      -3.138809e+04, -2.448731e+04, -2.092956e+04, -1.775022e+04, -1.627252e+04,
      -1.579207e+04, -1.538979e+04, -1.523717e+04, -1.508456e+04, -1.472887e+04,
      -1.411366e+04, -1.357019e+04, -1.325888e+04, -1.311536e+04, -1.299287e+04,
      -1.287039e+04, -1.284807e+04, -1.274197e+04, -1.272325e+04, -1.289344e+04,
      -1.306364e+04, -1.330528e+04, -1.355407e+04, -1.377807e+04, -1.398276e+04,
      -1.394614e+04, -1.390745e+04, -1.386876e+04, -1.383008e+04, -1.379139e+04,
      -1.375396e+04, -1.371631e+04, -1.365725e+04, -1.356454e+04, -1.347182e+04,
      -1.329402e+04, -1.308998e+04, -1.284791e+04, -1.255832e+04, -1.228187e+04,
      -1.208404e+04, -1.188622e+04, -1.15381e+04, -1.07787e+04, -1.004002e+04,
      -9541.52, -9251.89, -9233.31, -9233.68, -9220.2, -9206.45, -9192.7,
      -9178.95, -9165.2, -9151.45, -9141.02, -9076.35, -8938.18, -8809.24,
      -8745.72, -8682.2, -8620.38, -8559.12, -8500.44, -8461.04, -8451.82,
      -8354.66, -8253.71, -7998.09, -7689.26, -7409.35, -6991.0, -6572.65,
      -5585.03]
    entropy: [30.0, 30.0, 30.0, 30.0, 30.0, 30.0, 30.0, 30.0, 30.0, 30.0,
      27.16789, 24.61629, 22.16971, 20.39179, 18.61387, 16.4176, 14.1534,
      11.8892, 9.625, 7.36081, 5.09661, 3.61204, 3.02691, 2.44178, 1.4805,
      -0.04727, -1.57504, -3.10281, -4.63058, -5.71115, -6.69197, -7.67278,
      -8.65359, -9.63441, -10.61522, -11.59604, -12.56613, -12.71604, -12.86595,
      -13.01585, -13.16576, -13.31567, -13.46557, -13.61548, -13.69317,
      -13.62865, -13.56414, -13.44619, -13.32086, -13.19552, -13.07019,
      -12.94485, -12.81952, -12.69418, -12.24508, -10.45341, -8.66174, -7.51021,
      -7.07154, -7.07317, -7.07479, -7.02912, -6.98254, -6.93596, -6.88938,
      -6.8428, -6.79621, -6.76098, -6.76513, -6.83029, -6.89544, -6.96059,
      -7.02575, -7.0909, -7.15606, -7.22121, -7.3446, -7.57096, -7.79731,
      -8.02367, -8.25003, -8.58554, -9.18006, -9.77458, -10.3691, -10.96363]
- name: electron_anode
  thermo: electron-cloud
  elements: [E]
  species: [electron]
  state:
    X: {electron: 1.0}
  density: 1.0 kg/m^3
- name: cathode
  thermo: binary-solution-tabulated
  elements: [Li, Fe, P, O]
  species: ['Li[cathode]', 'V[cathode]']
  standard-concentration-basis: unity
  tabulated-species: Li[cathode]
  tabulated-thermo:
    units: {energy: J, quantity: mol}
    mole-fractions: [1.0e-03, 0.01, 0.02, 0.03, 0.04, 0.05, 0.06, 0.07,
      0.08, 0.09, 0.1, 0.11, 0.12, 0.13, 0.14, 0.15, 0.16, 0.17, 0.18, 0.19,
      0.2, 0.21, 0.22, 0.23, 0.24, 0.25, 0.26, 0.27, 0.28, 0.29, 0.3, 0.31,
      0.32, 0.33, 0.34, 0.35, 0.36, 0.37, 0.38, 0.39, 0.4, 0.41, 0.42, 0.43,
      0.44, 0.45, 0.46, 0.47, 0.48, 0.49, 0.5, 0.51, 0.52, 0.53, 0.54, 0.55,
      0.56, 0.57, 0.58, 0.59, 0.6, 0.61, 0.62, 0.63, 0.64, 0.65, 0.66, 0.67,
      0.68, 0.69, 0.7, 0.71, 0.72, 0.73, 0.74, 0.75, 0.76, 0.77, 0.78, 0.79,
      0.8, 0.81, 0.82, 0.83, 0.84, 0.85, 0.86, 0.87, 0.88, 0.89, 0.9, 0.91,
      0.92, 0.93, 0.94, 0.95, 0.96, 0.97, 0.98, 0.99]
    enthalpy: [-3.7871185e+05, -3.527107e+05, -3.3743354e+05, -3.3327602e+05,
      -3.3119756e+05, -3.2979839e+05, -3.2959781e+05, -3.2950321e+05, -3.2943714e+05,
      -3.2934704e+05, -3.2924313e+05, -3.2928937e+05, -3.293661e+05, -3.2944284e+05,
      -3.2951957e+05, -3.2959631e+05, -3.2965706e+05, -3.2971754e+05, -3.2977803e+05,
      -3.2983851e+05, -3.29899e+05, -3.2994645e+05, -3.2999322e+05, -3.3004e+05,
      -3.3008678e+05, -3.3013356e+05, -3.3017647e+05, -3.3022773e+05, -3.30279e+05,
      -3.3033027e+05, -3.3038153e+05, -3.3043856e+05, -3.3049578e+05, -3.3055299e+05,
      -3.3061021e+05, -3.3066743e+05, -3.3072465e+05, -3.3078187e+05, -3.3083909e+05,
      -3.3089631e+05, -3.3095352e+05, -3.3101074e+05, -3.3106796e+05, -3.3112518e+05,
      -3.311824e+05, -3.3123695e+05, -3.3128934e+05, -3.3134173e+05, -3.3139412e+05,
      -3.314465e+05, -3.3149889e+05, -3.3155128e+05, -3.3160366e+05, -3.3165605e+05,
      -3.3170844e+05, -3.3176083e+05, -3.3181321e+05, -3.318656e+05, -3.3190115e+05,
      -3.3192656e+05, -3.3195196e+05, -3.3197737e+05, -3.3200277e+05, -3.3202818e+05,
      -3.3205359e+05, -3.3207899e+05, -3.321044e+05, -3.3213122e+05, -3.3216947e+05,
      -3.3220772e+05, -3.3224597e+05, -3.3228422e+05, -3.3232247e+05, -3.3236072e+05,
      -3.3239457e+05, -3.3241755e+05, -3.3244052e+05, -3.3246349e+05, -3.3248647e+05,
      -3.3248903e+05, -3.3248649e+05, -3.3248396e+05, -3.3244255e+05, -3.3239396e+05,
      -3.3232084e+05, -3.321214e+05, -3.3193802e+05, -3.3183311e+05, -3.3155562e+05,
      -3.3096892e+05, -3.300685e+05, -3.2860415e+05, -3.2668458e+05, -3.2295641e+05,
      -3.1469963e+05, -3.0569609e+05, -2.9731505e+05, -2.8727562e+05, -2.774734e+05,
      -2.6362157e+05]
    entropy: [8.0826, 7.11438, 6.6319, 6.14941, 5.66693, 5.66693, 5.2556,
      4.84664, 4.43769, 4.02874, 3.61978, 3.27116, 2.92673, 2.58229, 2.23786,
      1.89342, 1.60354, 1.31457, 1.0256, 0.73663, 0.44766, 0.20319, -0.039,
      -0.28119, -0.52338, -0.76557, -0.97345, -1.17829, -1.38313, -1.58798,
      -1.79282, -2.01731, -2.24247, -2.46763, -2.69279, -2.91794, -3.1431,
      -3.36826, -3.59342, -3.81858, -4.04373, -4.26889, -4.49405, -4.71921,
      -4.94437, -5.16952, -5.39468, -5.61984, -5.845, -6.07016, -6.29532,
      -6.52047, -6.74563, -6.97079, -7.19595, -7.42111, -7.64626, -7.87142,
      -8.09658, -8.32174, -8.5469, -8.77205, -8.99721, -9.22237, -9.44753,
      -9.67269, -9.89784, -10.123, -10.34816, -10.57332, -10.79848, -11.02364,
      -11.24879, -11.47395, -11.69911, -11.92427, -12.14943, -12.37458,
      -12.59974, -12.8249, -13.05006, -13.27522, -13.50037, -13.72553, -13.95069,
      -14.17585, -14.40101, -14.62616, -14.85132, -15.07648, -15.30164,
      -15.5268, -15.75196, -15.97711, -16.20227, -16.42743, -20.27663, -24.31135,
      -28.34606, -32.38078]
- name: electron_cathode
  thermo: electron-cloud
  elements: [E]
  species: [electron]
  state:
    X: {electron: 1.0}
  density: 1.0 kg/m^3
- name: LEDC
  thermo: ideal-condensed
  elements: [C, H, O, Li]
  species: [LEDC]
  state:
    P: 1.01325e+05
    X: {LEDC: 1.0}
  standard-concentration-basis: species-molar-volume
- name: Li2CO3
  thermo: ideal-condensed
  elements: [C, O, Li]
  species: [Li2CO3]
  state:
    P: 1.01325e+05
    X: {Li2CO3: 1.0}
  standard-concentration-basis: species-molar-volume
- name: separator
  thermo: ideal-condensed
  elements: [C, H, O]
  species: [(dummy)]
  state:
    X: {(dummy): 1}
  standard-concentration-basis: species-molar-volume
- name: electrolyte
  thermo: ideal-condensed
  elements: [Li, P, F, C, H, O, E]
  species: ['C3H4O3[electrolyte]', 'C4H6O3[electrolyte]', 'Li+[electrolyte]',
    'PF6-[electrolyte]']
  state:
    P: 1.01325e+05
    X: {'C3H4O3[electrolyte]': 0.6, 'C4H6O3[electrolyte]': 0.2, 'Li+[electrolyte]': 0.1,
      'PF6-[electrolyte]': 0.1}
  standard-concentration-basis: unity
- name: gas_anode
  thermo: ideal-gas
  elements: [O, H, C, N]
  species: [N2, C3H4O3, C2H4, O2, CO2, H2O, H2]
  state:
    X: {N2: 0.99999993, C3H4O3: 1.0e-08, C2H4: 1.0e-08, O2: 1.0e-08, CO2: 1.0e-08,
      H2O: 1.0e-08, H2: 1.0e-08}
- name: gas_cathode
  thermo: ideal-gas
  elements: [O, H, C, N]
  species: [N2, C3H4O3, C2H4, O2, CO2, H2O, H2]
  state:
    X: {N2: 0.99999993, C3H4O3: 1.0e-08, C2H4: 1.0e-08, O2: 1.0e-08, CO2: 1.0e-08,
      H2O: 1.0e-08, H2: 1.0e-08}
- name: interface_anode_electrolyte
  thermo: ideal-surface
  species: [(dummy)]
  kinetics: surface
  reactions: [interface_anode_electrolyte-reactions]
  site-density: 0.01 mol/cm^2
- name: interface_cathode
  thermo: ideal-surface
  species: [(dummy)]
  kinetics: surface
  reactions: [interface_cathode-reactions]
  site-density: 0.01 mol/cm^2
- name: interface_SEIformation
  thermo: ideal-surface
  species: [(dummy)]
  kinetics: surface
  reactions: [interface_SEIformation-reactions]
  site-density: 1.0 mol/cm^2

species:
- name: Li[anode]
  composition: {Li: 1, C: 6}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 0.03109287682014955 m^3/kmol
- name: V[anode]
  composition: {C: 6}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 0.028361275088547817 m^3/kmol
- name: Li[cathode]
  composition: {Li: 1, Fe: 1, P: 1, O: 4}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 0.10433820105820107 m^3/kmol
- name: V[cathode]
  composition: {Fe: 1, P: 1, O: 4}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 0.0997475925925926 m^3/kmol
- name: electron
  composition: {E: 1}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
- name: Li+[electrolyte]
  composition: {Li: 1, E: -1}
  thermo:
    model: constant-cp
    h0: 0.0 J/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 5.807912133891213e-03 m^3/kmol
- name: PF6-[electrolyte]
  composition: {P: 1, F: 6, E: 1}
  thermo:
    model: constant-cp
    h0: 0.0 J/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 0.12130939263598324 m^3/kmol
- name: C3H4O3[electrolyte]
  composition: {C: 3, H: 4, O: 3}
  thermo:
    model: NASA7
    temperature-ranges: [180.0, 1000.0]
    data:
    - [-6.9763, 0.1003, -8.0e-05, 0.0, 0.0, -7.11e+04, 34.5]
  equation-of-state:
    model: constant-volume
    molar-volume: 0.07369285355648536 m^3/kmol
- name: C4H6O3[electrolyte]
  composition: {C: 4, H: 6, O: 3}
  thermo:
    model: constant-cp
    h0: 0.0 J/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 0.08543082845188284 m^3/kmol
- name: LEDC
  composition: {C: 4, H: 4, O: 6, Li: 2}
  thermo:
    model: constant-cp
    h0: -1374.288 kJ/mol
    s0: 88.78 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 0.12458012307692308
- name: Li2CO3
  composition: {Li: 2, C: 1, O: 3}
  thermo:
    model: constant-cp
    h0: -1214.115 kJ/mol
    s0: 90.071 J/mol/K
- name: (dummy)
  composition: {}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
- name: C3H4O3
  composition: {C: 3, H: 4, O: 3}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0]
    data:
    - [-1.17, 0.0436, -2.0e-05, -4.0e-09, 5.0e-12, -6.19e+04, 32.4]
- name: H2O
  composition: {H: 2, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
      -3.02937267e+04, -0.849032208]
    - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
      -3.00042971e+04, 4.9667701]
  transport:
    model: gas
    geometry: nonlinear
    diameter: 2.6
    well-depth: 572.4
    dipole: 1.84
    rotational-relaxation: 4.0
  note: L 8/89
- name: N2
  composition: {N: 2}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12,
      -1020.8999, 3.950372]
    - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15,
      -922.7977, 5.980528]
  transport:
    model: gas
    geometry: linear
    diameter: 3.62
    well-depth: 97.53
    polarizability: 1.76
    rotational-relaxation: 4.0
  note: '121286'
- name: C2H4
  composition: {C: 2, H: 4}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [3.95920148, -7.57052247e-03, 5.70990292e-05, -6.91588753e-08, 2.69884373e-11,
      5089.77593, 4.09733096]
    - [2.03611116, 0.0146454151, -6.71077915e-06, 1.47222923e-09, -1.25706061e-13,
      4939.88614, 10.3053693]
  transport:
    model: gas
    geometry: nonlinear
    diameter: 3.97
    well-depth: 280.8
    rotational-relaxation: 1.5
  note: L 1/91
- name: O2
  composition: {O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
      -1063.94356, 3.65767573]
    - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
      -1088.45772, 5.45323129]
  transport:
    model: gas
    geometry: linear
    diameter: 3.46
    well-depth: 107.4
    polarizability: 1.6
    rotational-relaxation: 3.8
  note: TPIS89
- name: H2
  composition: {H: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
      -917.935173, 0.683010238]
    - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
      -950.158922, -3.20502331]
  transport:
    model: gas
    geometry: linear
    diameter: 2.92
    well-depth: 38.0
    polarizability: 0.79
    rotational-relaxation: 280.0
  note: TPIS78
- name: CO2
  composition: {C: 1, O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13,
      -4.83719697e+04, 9.90105222]
    - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14,
      -4.8759166e+04, 2.27163806]
  transport:
    model: gas
    geometry: linear
    diameter: 3.76
    well-depth: 244.0
    polarizability: 2.65
    rotational-relaxation: 2.1
  note: L 7/88
- name: CO
  composition: {C: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13,
      -1.4344086e+04, 3.50840928]
    - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14,
      -1.41518724e+04, 7.81868772]
  transport:
    model: gas
    geometry: linear
    diameter: 3.65
    well-depth: 98.1
    polarizability: 1.95
    rotational-relaxation: 1.8
  note: TPIS79

interface_anode_electrolyte-reactions:
- equation: Li+[electrolyte] + V[anode] + electron <=> Li[anode]  # Reaction 1
  id: anode_reaction
  rate-constant: {A: 3.0e+10, b: 0.0, Ea: 53.411 kJ/mol}
  exchange-current-density-formulation: true
  beta: 0.5

interface_cathode-reactions:
- equation: Li+[electrolyte] + V[cathode] + electron <=> Li[cathode]  # Reaction 2
  id: cathode_reaction
  rate-constant: {A: 7.0e+04, b: 0.0, Ea: 41.367 kJ/mol}
  exchange-current-density-formulation: true
  beta: 0.5

interface_SEIformation-reactions:
- equation: Li+[electrolyte] + C3H4O3[electrolyte] + electron <=> 0.5 C2H4
    + 0.5 LEDC  # Reaction 3
  id: rxn-SEI-comp
  rate-constant: {A: 0.0596, b: 0.0, Ea: 106.0 kJ/mol}
  beta: 0.5