#===========================================================================================================================================================
# CANTERA input file for a Li-Ion battery with LCO/NCA Blend Cathode and mechanical model extension considering nonlinear molar volumes of active materials
#
# D. Schmider and W.G. Bessler
# "Thermo-electro-mechanical modeling and experimental validation of thickness change of a lithium-ion pouch cell with blend positive electrode"
# Submitted to Batteries in March 2023
#
# Last tested in 02/2023 with Cantera 2.6.0.
# If you use these data, please cite the reference above.
# See https://cantera.org for more information on Cantera.
#
# This file is provided "as is". Any expressed or implied warranties,
# including, but not limited to, correctness, completeness and fitness
# for a particular purpose, are disclaimed.
#===========================================================================================================================================================

# These units will be used by default for any quantities entered without units.
# Quantities with compound units (e.g. concentration) will be constructed from these.
units: {length: m, time: s, temperature: K, pressure: Pa, quantity: kmol, activation-energy: kJ/mol}

#===========================================================================================================================================================
# Phases definition block
#===========================================================================================================================================================
phases:

#===========================================================================================================================================================
# Bulk phases
#===========================================================================================================================================================

# Graphite (C6)
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: C6
  thermo: binary-solution-tabulated
  elements: [Li, C]
  species: ['Li[C6]', 'V[C6]']
  standard-concentration-basis: unity
  tabulated-species: Li[C6]
  tabulated-thermo:
    units: {energy: J, quantity: mol, length: cm}
    mole-fractions: [0.0010116 , 0.0016992 , 0.0019800 , 0.0114781 , 0.0209761 , 0.0304742 , 0.0399723 , 0.0494704 , 0.0589684 , 0.0684665 , 0.0779646 , 0.0874627 , 0.0969607 , 0.1064588 , 0.1159569 , 0.1254549 , 0.1349530 , 0.1444511 , 0.1539492 , 0.1634472 , 0.1729453 , 0.1824434 , 0.1919414 , 0.2014395 , 0.2109376 , 0.2204357 , 0.2299337 , 0.2394318 , 0.2489299 , 0.2584280 , 0.2679260 , 0.2774241 , 0.2869222 , 0.2964202 , 0.3059183 , 0.3154164 , 0.3249145 , 0.3344125 , 0.3439106 , 0.3534087 , 0.3629067 , 0.3724048 , 0.3819029 , 0.3914010 , 0.4008990 , 0.4103971 , 0.4198952 , 0.4293933 , 0.4388913 , 0.4483894 , 0.4578875 , 0.4673855 , 0.4768836 , 0.4863817 , 0.4958798 , 0.5053778 , 0.5148759 , 0.5243740 , 0.5338720 , 0.5433701 , 0.5528682 , 0.5623663 , 0.5718643 , 0.5813624 , 0.5908605 , 0.6003586 , 0.6098566 , 0.6193547 , 0.6288528 , 0.6383508 , 0.6478489 , 0.6573470 , 0.6668451 , 0.6763431 , 0.6858412 , 0.6953393 , 0.7048373 , 0.7143354 , 0.7238335 , 0.7333316 , 0.7428296 , 0.7523277 , 0.7618258 , 0.7713239 , 0.7808219 , 0.7903200 ]
    enthalpy: [-137906.0 , -133535.2 , -104419.2 , -68192.40 , -42567.35 , -27228.37 , -24128.74 , -21813.75 , -20043.75 , -19076.06 , -18908.68 , -19247.50 , -19491.21 , -19405.96 , -19099.92 , -18769.35 , -18506.15 , -18270.12 , -18030.11 , -17786.08 , -17572.73 , -17417.84 , -17326.84 , -17276.36 , -17236.56 , -17164.85 , -17014.01 , -16762.96 , -16447.40 , -16183.90 , -16049.46 , -15992.63 , -15951.04 , -15920.11 , -15926.73 , -15975.95 , -16025.01 , -16063.36 , -16110.74 , -16177.05 , -16262.06 , -16351.24 , -16431.67 , -16502.81 , -16570.23 , -16607.12 , -16583.98 , -16481.01 , -16295.50 , -16084.73 , -15888.98 , -15306.61 , -13870.95 , -11869.41 , -10168.19 , -9455.390 , -9531.731 , -9693.314 , -9675.603 , -9553.813 , -9433.821 , -9359.526 , -9311.714 , -9271.997 , -9240.174 , -9229.739 , -9250.359 , -9291.142 , -9345.621 , -9401.883 , -9445.155 , -9463.266 , -9448.841 , -9419.204 , -9398.142 , -9407.566 , -9457.423 , -9538.490 , -9631.140 , -9698.513 , -9700.197 , -9621.625 , -9440.433 , -9174.746 , -8825.382 , -8391.391 ]
    entropy: [29.120000 , 29.120000 , 87.794700 , 78.697820 , 70.523280 , 63.324440 , 57.324280 , 49.836650 , 44.187400 , 40.793140 , 38.029143 , 35.426326 , 33.391437 , 32.016840 , 31.149940 , 30.410316 , 29.653554 , 28.916748 , 28.199754 , 27.457911 , 26.646848 , 25.804417 , 24.995775 , 24.266377 , 23.560092 , 22.801431 , 22.016207 , 21.262842 , 20.546957 , 19.838606 , 19.135765 , 18.522180 , 18.068860 , 17.741110 , 17.474980 , 17.227950 , 16.985190 , 16.761160 , 16.557580 , 16.332580 , 16.035580 , 15.663090 , 15.246250 , 14.833670 , 14.452730 , 14.121990 , 13.906910 , 13.963070 , 14.343230 , 14.719740 , 14.719200 , 15.463540 , 18.369260 , 22.668712 , 26.104126 , 27.057286 , 26.295852 , 25.604099 , 25.359059 , 25.292497 , 25.299010 , 25.328233 , 25.336935 , 25.318503 , 25.286727 , 25.236757 , 25.136201 , 24.970018 , 24.758173 , 24.556243 , 24.402662 , 24.325645 , 24.348600 , 24.421038 , 24.453858 , 24.359091 , 24.114926 , 23.769906 , 23.389573 , 23.057149 , 22.820255 , 22.670002 , 22.562218 , 22.480926 , 22.430982 , 22.411293 ]
    molar-volume: [31.752487, 31.756124, 31.757610, 31.807850, 31.858242, 31.910297, 31.968542, 32.027482, 32.090953, 32.155617, 32.220201, 32.284938, 32.349733, 32.409142, 32.466258, 32.523706, 32.581806, 32.639097, 32.694074, 32.747070, 32.798116, 32.847545, 32.896074, 32.944742, 32.995452, 33.043198, 33.086943, 33.128377, 33.160574, 33.184530, 33.205559, 33.224764, 33.243973, 33.262996, 33.279401, 33.294263, 33.308872, 33.322811, 33.335599, 33.347003, 33.356946, 33.365472, 33.373438, 33.381239, 33.388575, 33.394775, 33.400881, 33.406864, 33.412796, 33.418713, 33.424338, 33.432766, 33.443246, 33.457204, 33.474211, 33.493803, 33.515643, 33.538828, 33.562960, 33.587813, 33.616386, 33.653846, 33.692290, 33.730898, 33.770086, 33.809352, 33.848999, 33.888979, 33.929371, 33.970115, 34.011055, 34.053095, 34.095475, 34.138036, 34.180820, 34.223544, 34.264775, 34.304661, 34.344528, 34.384390, 34.423603, 34.460916, 34.497031, 34.533187, 34.568949, 34.604107]

# NCA
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: NCA
  thermo: binary-solution-tabulated
  elements: [Li, Ni, Co, Al, O]
  species: ['Li[NCA]', 'V[NCA]']
  standard-concentration-basis: unity
  tabulated-species: Li[NCA]
  tabulated-thermo:
    units: {energy: J, quantity: mol, length: cm}
    mole-fractions: [0.1570218 , 0.1570436 , 0.1570872 , 0.157128 , 0.1571678 , 0.1572072 , 0.1572451 , 0.157283 , 0.1573208 , 0.1573585 , 0.1573961 , 0.157435 , 0.1574739 , 0.1575139 , 0.1575559 , 0.157598 , 0.1576456 , 0.1576936 , 0.1577512 , 0.1578148 , 0.1578987 , 0.1581558 , 0.1585605 , 0.1589802 , 0.1594164 , 0.1598709 , 0.1603456 , 0.1608429 , 0.1613655 , 0.1619168 , 0.1625012 , 0.1631239 , 0.1637914 , 0.1645128 , 0.1652996 , 0.1661686 , 0.1671433 , 0.1682604 , 0.1695807 , 0.1712151 , 0.1733908 , 0.1765777 , 0.1810653 , 0.1867025 , 0.1923013 , 0.1981064 , 0.2040632 , 0.2101652 , 0.2163825 , 0.2226707 , 0.2290244 , 0.2354204 , 0.2418218 , 0.2482219 , 0.2545905 , 0.2609298 , 0.2672133 , 0.2734707 , 0.2797101 , 0.285939 , 0.292169 , 0.2983984 , 0.3046387 , 0.3108793 , 0.3171553 , 0.3234427 , 0.3297476 , 0.3360861 , 0.3424408 , 0.3488185 , 0.3552331 , 0.3616536 , 0.3681025 , 0.3745627 , 0.3810353 , 0.387526 , 0.3940223 , 0.400518 , 0.4070133 , 0.4135171 , 0.4200128 , 0.4265062 , 0.4329928 , 0.4394753 , 0.4459531 , 0.4524237 , 0.4588914 , 0.4653595 , 0.4718171 , 0.478269 , 0.4847247 , 0.4911791 , 0.4976387 , 0.5040892 , 0.5105562 , 0.5170331 , 0.5235042 , 0.5299943 , 0.5364937 , 0.543003 , 0.5495292000000001 , 0.5560669 , 0.5626226 , 0.569195 , 0.5757754000000001 , 0.5823688 , 0.5889740999999999 , 0.5955935 , 0.6022221 , 0.6088636 , 0.6155071 , 0.6221547 , 0.6288106 , 0.6354706 , 0.6421416 , 0.6488123 , 0.6554812 , 0.6621592 , 0.6688366 , 0.6755138000000001 , 0.6821959 , 0.688874 , 0.6955553 , 0.7022352 , 0.708915 , 0.7155875 , 0.7222642 , 0.7289349000000001 , 0.7356029 , 0.7422694 , 0.7489298 , 0.7555796 , 0.7622273000000001 , 0.7688671 , 0.7754927 , 0.7821185000000001 , 0.7887342000000001 , 0.7953415 , 0.8019426 , 0.8085286 , 0.8151134 , 0.8216861 , 0.8282388000000001 , 0.8347862 , 0.8413119 , 0.8478244 , 0.8542986 , 0.8607369 , 0.8671226 , 0.8734551 , 0.8796877 , 0.885795 , 0.8917246 , 0.8974613 , 0.9029351 , 0.908011 , 0.9125509000000001 , 0.9162851 , 0.9199099 , 0.9238577 , 0.9274455 , 0.930365 , 0.9327125000000001 , 0.9346507 , 0.9362999 , 0.9377379 , 0.9390166 , 0.9401709 , 0.9412255000000001 , 0.9421984 , 0.943103 , 0.9439494000000001 , 0.9447461 , 0.9454994 , 0.9462145 , 0.9468958 , 0.9475467 , 0.9481706 , 0.9487699000000001 , 0.9491069 , 0.9491931 , 0.9492547 , 0.9493113 , 0.949359 , 0.9494058 , 0.9494474000000001 , 0.949489 , 0.9495284000000001 , 0.9495669 , 0.9496052 , 0.9496425 , 0.9496798 , 0.9497172 , 0.9497549 , 0.9497925 , 0.9498317 , 0.9498714 , 0.9499122 , 0.9499561 , 0.9499781000000001 ]
    enthalpy: [-519208.39 , -518022.39 , -515621.35 , -513334 , -511080.84 , -508779.42 , -506495.3 , -504164.55 , -501810.28 , -499466.12 , -497142.3 , -494775.83 , -492449.64 , -490112.8 , -487740.69 , -485465.64 , -483047.88 , -480797.8 , -478392.36 , -476104.6 , -473773.48 , -470515.44 , -468670.97 , -466595.24 , -464357.77 , -462030.91 , -459696.15 , -457361.59 , -455027.63 , -452694.67 , -450362.92 , -448031.96 , -445703.28 , -443377.09 , -441055.41 , -438739.69 , -436437.23 , -434161.91 , -431939.45 , -429820.14 , -427772.33 , -425784.62 , -424099.72 , -422587.6 , -421252.73 , -420016.94 , -418871.93 , -417825.86 , -416858.88 , -415950.05 , -415082.34 , -414244.17 , -413424.29 , -412607.98 , -409938.71 , -406805.29 , -403938.66 , -401319.28 , -398945.6 , -396815.66 , -394925.4 , -393277.26 , -391860.55 , -390661.43 , -389669.35 , -388891.92 , -388297.69 , -387816.74 , -387366.78 , -386873.94 , -386282.4 , -385538.27 , -384554.89 , -383263.95 , -381685.88 , -379964.5 , -378325.61 , -376949.95 , -375897.91 , -375122.5 , -374530.58 , -374041.67 , -373624.89 , -373277.47 , -372994 , -372755.12 , -372527.79 , -372270.89 , -371944.16 , -371516.97 , -370973.4 , -370313.73 , -369550.86 , -368713.35 , -367834.48 , -366950.3 , -366082.64 , -365227.56 , -364370.92 , -363487.66 , -362550.56 , -361552.82 , -360523.08 , -359532.04 , -358669.04 , -357986.93 , -357466.54 , -357034.2 , -356619.11 , -356196.05 , -355792.01 , -355451.98 , -355202.14 , -355037.11 , -354928.85 , -354842.14 , -354744.81 , -354616.91 , -354457.63 , -354281.74 , -354107.42 , -353940.61 , -353761.88 , -353547.18 , -353370.15 , -353480.79 , -354197.99 , -355683.06 , -357736.01 , -359768.42 , -361099.39 , -361379.59 , -360720.93 , -359526.86 , -358230.23 , -357082.46 , -356146.58 , -355369.87 , -354629.63 , -353783.79 , -352746.32 , -351559.72 , -350373.14 , -349361.13 , -348719.48 , -348666.28 , -349330.79 , -350527.64 , -351561.09 , -351307.25 , -348864.93 , -344315.95 , -338957.32 , -334625.42 , -332490.41 , -332284.76 , -333146.98 , -334341.28 , -335810.53 , -337842.44 , -340001.95 , -341808.2 , -343084.54 , -343788.75 , -343713.76 , -342734.26 , -340974.04 , -338707.72 , -336316.36 , -334002.2 , -331684.02 , -329362.9 , -327039.15 , -324713.18 , -322386.07 , -320061.51 , -317794.02 , -315868.03 , -313836.18 , -310756.81 , -308284.27 , -306056.24 , -303659.9 , -301386.92 , -298984.49 , -296704.87 , -294326.05 , -291998.22 , -289668.71 , -287302.92 , -284977.94 , -282634.85 , -280280.15 , -277948.37 , -275667.14 , -273362.29 , -271110.35 , -268828.04 , -266420.94 , -265235.14 ]
    entropy: [-3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , -3.265620000000002 , 2.932840000000002 , 10.64355 , 17.41305 , 23.29233 , 28.29319 , 32.43738000000001 , 35.75435 , 38.25856 , 40.00111 , 41.04998000000001 , 41.43725 , 41.16031 , 40.33024 , 39.18031 , 37.99831 , 37.03043 , 36.45717000000001 , 36.46834 , 37.34001 , 39.30002 , 42.27056 , 45.75714 , 48.99647 , 51.37462 , 52.67898 , 53.0549 , 52.81333 , 52.21666000000001 , 51.36584000000001 , 50.26659 , 48.93574 , 47.43897 , 45.88643 , 44.41684 , 43.17267 , 42.25899 , 41.72995 , 41.59154 , 41.80457 , 42.28466 , 42.91715 , 43.59077 , 44.24494 , 44.8907 , 45.58534 , 46.41879 , 47.48424 , 48.80961 , 50.30007000000001 , 51.72134 , 52.77688000000001 , 53.28664000000001 , 53.31205 , 53.09596000000001 , 52.8738 , 52.72626 , 52.56188 , 52.22496 , 51.62146 , 50.76507 , 49.74459 , 48.67754 , 47.66876000000001 , 46.7792 , 46.00937 , 45.30522000000001 , 44.60074 , 43.87427 , 43.1862 , 42.61463000000001 , 41.90894 , 40.22815 , 36.49614 , 30.16946 , 21.91374 , 13.69788 , 7.8034 , 5.399950000000001 , 6.107060000000001 , 8.570260000000001 , 11.33781 , 13.56177 , 15.03241 , 15.92549 , 16.65088 , 17.68527 , 19.30978 , 21.37914 , 23.387 , 24.73234 , 24.74888 , 22.68208 , 18.08086 , 11.5343 , 5.345079999999999 , 3.237030000000001 , 8.19679 , 19.89498 , 33.94026 , 44.17015 , 46.57121 , 41.88141 , 33.19824 , 23.72753 , 12.95326 , -0.6805599999999998 , -14.82326 , -27.9313 , -39.47033999999999 , -49.20568999999999 , -56.45425999999999 , -60.75901999999999 , -62.5154 , -62.62182 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 , -62.34036999999999 ]
    molar-volume: [24.037124, 24.037171, 24.037266, 24.037354, 24.037440, 24.037525, 24.037607, 24.037689, 24.037771, 24.037853, 24.037934, 24.038018, 24.038102, 24.038189, 24.038280, 24.038371, 24.038474, 24.038578, 24.038703, 24.038840, 24.039022, 24.039578, 24.040454, 24.041362, 24.042306, 24.043289, 24.044316, 24.045392, 24.046523, 24.047716, 24.048981, 24.050328, 24.051772, 24.053333, 24.055036, 24.056916, 24.059025, 24.061442, 24.064299, 24.067836, 24.072544, 24.079509, 24.089416, 24.101861, 24.114221, 24.127037, 24.140097, 24.153433, 24.167020, 24.180763, 24.190315, 24.197404, 24.204500, 24.211594, 24.218615, 24.225589, 24.232501, 24.239385, 24.244796, 24.249728, 24.254661, 24.259593, 24.264090, 24.268432, 24.272800, 24.277175, 24.282710, 24.288653, 24.294611, 24.300590, 24.304692, 24.308366, 24.312056, 24.315753, 24.318645, 24.321487, 24.324331, 24.327142, 24.329576, 24.332014, 24.334449, 24.337155, 24.340761, 24.344365, 24.347967, 24.351479, 24.354849, 24.358219, 24.361583, 24.364677, 24.367511, 24.370345, 24.373182, 24.375779, 24.378247, 24.380720, 24.383189, 24.385162, 24.386985, 24.388811, 24.390642, 24.392027, 24.393381, 24.394738, 24.396472, 24.401016, 24.405568, 24.410130, 24.414392, 24.418056, 24.421720, 24.425387, 24.428549, 24.431333, 24.434121, 24.436909, 24.439705, 24.442507, 24.445309, 24.448074, 24.450405, 24.452735, 24.455066, 24.457375, 24.459642, 24.461906, 24.464172, 24.466953, 24.470091, 24.473228, 24.476362, 24.480906, 24.485721, 24.490529, 24.495360, 24.500595, 24.505823, 24.511044, 24.516092, 24.520728, 24.525364, 24.529991, 24.534185, 24.537948, 24.541699, 24.545442, 24.548929, 24.552280, 24.555603, 24.558898, 24.562537, 24.566230, 24.569816, 24.573285, 24.576614, 24.579717, 24.582492, 24.584775, 24.586991, 24.589404, 24.591493, 24.593153, 24.594488, 24.595590, 24.596528, 24.597346, 24.598073, 24.598730, 24.599329, 24.599883, 24.600397, 24.600878, 24.601331, 24.601760, 24.602166, 24.602554, 24.602924, 24.603279, 24.603620, 24.603811, 24.603860, 24.603895, 24.603927, 24.603955, 24.603981, 24.604005, 24.604029, 24.604051, 24.604073, 24.604095, 24.604116, 24.604137, 24.604158, 24.604180, 24.604201, 24.604223, 24.604246, 24.604269, 24.604294, 24.604307]

# LCO
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: LCO
  thermo: binary-solution-tabulated
  elements: [Li, Co, O]
  species: ['Li[LCO]', 'V[LCO]']
  standard-concentration-basis: unity
  tabulated-species: Li[LCO]
  tabulated-thermo:
    units: {energy: J, quantity: mol, length: cm}
    mole-fractions: [0.4300204 , 0.4300407 , 0.4300815 , 0.4301202 , 0.4301574 , 0.4301945 , 0.4302302 , 0.4302657 , 0.4303012 , 0.4303364 , 0.4303716 , 0.4304071 , 0.4304435 , 0.43048 , 0.4305177 , 0.430557 , 0.4305963 , 0.4306407 , 0.4306855 , 0.4307374 , 0.4307927 , 0.430868 , 0.4309933 , 0.4313513 , 0.4317299 , 0.4321216 , 0.4325276 , 0.4329494 , 0.4333882 , 0.4338463 , 0.4343255 , 0.4348286 , 0.4353587 , 0.4359195 , 0.4365161 , 0.4371544 , 0.4378423 , 0.4385903 , 0.4394132 , 0.4403317 , 0.4413776 , 0.4426023 , 0.4440979 , 0.4460478 , 0.4488401 , 0.4528444 , 0.4575382 , 0.4624873 , 0.4673886 , 0.4719965 , 0.476558 , 0.4813842 , 0.4862594 , 0.4909165 , 0.4956395 , 0.5006716 , 0.5057507999999999 , 0.510802 , 0.5158366 , 0.5206825000000001 , 0.5243548 , 0.5280554 , 0.5321801 , 0.5363186 , 0.5408893 , 0.5456748 , 0.5506771 , 0.5557552 , 0.5608473000000001 , 0.5659182 , 0.5709736 , 0.5760189 , 0.5810544 , 0.5860799 , 0.5910848 , 0.5960355000000001 , 0.6009335 , 0.6059134000000001 , 0.610964 , 0.616027 , 0.62106 , 0.6260367 , 0.6310556000000001 , 0.636134 , 0.6412172 , 0.6462655000000001 , 0.6512852 , 0.6563188 , 0.6613932 , 0.6664849000000001 , 0.6715672 , 0.6766057 , 0.6816108 , 0.686643 , 0.6917163 , 0.696803 , 0.7018914000000001 , 0.706977 , 0.7120639 , 0.7171521 , 0.7222325000000001 , 0.7273149 , 0.7324214 , 0.7375487 , 0.7426798 , 0.747806 , 0.7529117 , 0.7580103 , 0.7631274 , 0.7682544 , 0.7733848 , 0.7785177 , 0.7836521 , 0.788787 , 0.7939217 , 0.7990554 , 0.8041885 , 0.8093226 , 0.814458 , 0.8195936 , 0.8247295 , 0.8298655 , 0.8350015 , 0.8401375 , 0.8452737 , 0.8504098 , 0.8555459 , 0.860682 , 0.8658181 , 0.8709541 , 0.8760902 , 0.8812262 , 0.8863622 , 0.8914977 , 0.896633 , 0.9017686 , 0.9069046 , 0.9120405 , 0.9171759 , 0.9222963 , 0.9273965 , 0.9324994 , 0.9376048 , 0.9427037 , 0.9477926 , 0.9528720000000001 , 0.9578977 , 0.9627038 , 0.9671289 , 0.9711456000000001 , 0.9746529 , 0.9776696 , 0.9802768 , 0.9825597 , 0.9845877 , 0.9864281 , 0.9881950000000001 , 0.9896679 , 0.9908287 , 0.9917659 , 0.9925497 , 0.993225 , 0.99382 , 0.9943534000000001 , 0.9948382 , 0.9952837 , 0.9956965 , 0.9960815 , 0.996443 , 0.9967843 , 0.9971077 , 0.9974153 , 0.9977089 , 0.9979899 , 0.9982594 , 0.9985187 , 0.9987686 , 0.9990051 , 0.9991135 , 0.9991775000000001 , 0.9992301 , 0.9992766 , 0.9993191 , 0.9993575 , 0.9993959 , 0.9994307 , 0.9994650000000001 , 0.9994993 , 0.9995318 , 0.9995642 , 0.9995966 , 0.9996287 , 0.9996608 , 0.9996928000000001 , 0.9997258 , 0.999759 , 0.9997922 , 0.9998277 , 0.9998638 , 0.9998819 ]
    enthalpy: [-513674.85 , -512571.1 , -510338.2 , -508179.64 , -506086.46 , -503930.68 , -501790.11 , -499620.34 , -497416.83 , -495222 , -493040.31 , -490858.8 , -488648.1 , -486483.05 , -484286.2 , -482072.95 , -479948.69 , -477694.73 , -475555.05 , -473318.2 , -471244.85 , -469019.46 , -466401.66 , -463937.17 , -462259.28 , -460206.39 , -458044.13 , -455865.48 , -453685.45 , -451505.56 , -449327.07 , -447149.51 , -444973.15 , -442798.68 , -440626.19 , -438456.07 , -436289.78 , -434129.64 , -431977.81 , -429844.94 , -427750.12 , -425728.52 , -423841 , -422099.04 , -420473.71 , -419071.59 , -417933.77 , -416884.59 , -415915.94 , -415067.85 , -414270.82 , -413436.73 , -412680.67 , -412213.02 , -412112.28 , -412398.62 , -412828.52 , -412704.7 , -411326.31 , -408505.37 , -405518.36 , -402167.67 , -398397.6 , -395049.94 , -392187.22 , -390184.82 , -389129.78 , -389274.97 , -390557.05 , -392470.67 , -394314.68 , -395498.55 , -395812.5 , -395522.69 , -395033.33 , -394618.5 , -394329.34 , -394086.4 , -393840.49 , -393596.09 , -393365.2 , -393148.6 , -392938.07 , -392725.12 , -392512.27 , -392309.86 , -392118.45 , -391929.61 , -391735.48 , -391532.46 , -391324.46 , -391121.23 , -390928.59 , -390744.39 , -390563.44 , -390385.35 , -390217.4 , -390068.38 , -389948.31 , -389869.09 , -389834.57 , -389840.62 , -389883.25 , -389955.94 , -390050.74 , -390165.94 , -390300.81 , -390451.43 , -390619.08 , -390807.87 , -391016.03 , -391243.6 , -391495.83 , -391773.51 , -392077.83 , -392411.11 , -392759.6 , -393099.41 , -393402.3 , -393629.03 , -393752.72 , -393777.38 , -393732.44 , -393665.73 , -393625.01 , -393639.3 , -393718.77 , -393853.83 , -394015.95 , -394171.21 , -394292.78 , -394370.38 , -394412.6 , -394434.86 , -394453.2 , -394478.26 , -394507.78 , -394530.15 , -394529.99 , -394491.33 , -394400.21 , -394244.75 , -394011.07 , -393684.43 , -393257.31 , -392702.27 , -391991.11 , -391124.47 , -390079.18 , -388825.18 , -387376.4 , -385750.64 , -383982.21 , -382119.89 , -380214.02 , -378282.3 , -376184.5 , -374081.32 , -371950.88 , -369797.72 , -367642.99 , -365477.89 , -363308.65 , -361135.34 , -358958.38 , -356778.26 , -354596.58 , -352414.85 , -350232.24 , -348048.08 , -345863.84 , -343679.74 , -341494.35 , -339312.73 , -337153.57 , -335127.16 , -333228.08 , -330864.72 , -328276.72 , -326163.3 , -323988.45 , -321803.4 , -319603.42 , -317467.13 , -315202.42 , -313069.01 , -310891.44 , -308649.38 , -306496.02 , -304314.52 , -302109.65 , -299913.83 , -297727.43 , -295566.67 , -293385.24 , -291257.05 , -289181.43 , -286983.48 , -284769.02 , -283671.18 ]
    entropy: [2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.92108 , 2.966370000000001 , 3.13635 , 3.18085 , 2.530640000000002 , 0.736460000000001 , -2.454000000000001 , -6.19481 , -8.263470000000002 , -6.508819999999997 , -0.366699999999998 , 6.75731 , 14.89682 , 24.02907 , 31.95235 , 38.39107 , 42.32731 , 43.49901 , 41.04956 , 35.08997 , 27.21045 , 19.64457 , 14.27188 , 11.7385 , 11.1472 , 11.17235 , 10.93531 , 10.28065 , 9.443239999999999 , 8.618020000000001 , 7.843540000000001 , 7.109909999999999 , 6.410880000000002 , 5.720680000000002 , 5.046250000000001 , 4.398730000000001 , 3.765800000000002 , 3.13842 , 2.50949 , 1.87407 , 1.245830000000002 , 0.6403800000000004 , 0.05988999999999933 , -0.5123399999999982 , -1.095569999999999 , -1.686049999999998 , -2.271519999999999 , -2.85519 , -3.443049999999996 , -4.052759999999996 , -4.719359999999998 , -5.46332 , -6.290789999999998 , -7.207689999999996 , -8.19481 , -9.211789999999997 , -10.23613 , -11.25907 , -12.28093 , -13.32533 , -14.41133 , -15.52392 , -16.64999 , -17.80103 , -18.98491 , -20.21866 , -21.52252 , -22.85792 , -24.14863 , -25.30039 , -26.17828 , -26.68785 , -26.84112 , -26.73955 , -26.54948 , -26.437 , -26.50343 , -26.7856 , -27.255 , -27.82091 , -28.37392 , -28.82556 , -29.13816 , -29.33602 , -29.47564 , -29.62949 , -29.85838 , -30.17597 , -30.55434 , -30.94273 , -31.28411 , -31.53976 , -31.70495 , -31.78896 , -31.81006 , -31.82023 , -31.8174 , -31.80006 , -31.77198 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 , -31.79146 ]
    molar-volume: [20.712424, 20.712473, 20.712570, 20.712663, 20.712752, 20.712840, 20.712925, 20.713010, 20.713095, 20.713179, 20.713263, 20.713348, 20.713435, 20.713522, 20.713612, 20.713706, 20.713799, 20.713905, 20.714012, 20.714136, 20.714268, 20.714448, 20.714747, 20.715602, 20.716506, 20.717441, 20.718410, 20.719417, 20.720465, 20.721558, 20.722702, 20.723903, 20.725169, 20.726508, 20.727932, 20.729456, 20.731098, 20.732884, 20.734849, 20.737042, 20.739538, 20.742462, 20.746033, 20.750688, 20.757354, 20.763728, 20.769675, 20.775947, 20.782157, 20.787996, 20.793776, 20.799892, 20.806069, 20.811971, 20.817955, 20.823050, 20.819794, 20.816556, 20.813328, 20.810221, 20.807867, 20.805494, 20.802850, 20.800196, 20.797266, 20.794198, 20.790991, 20.787735, 20.784471, 20.781220, 20.777978, 20.774744, 20.771516, 20.768294, 20.765085, 20.761911, 20.758771, 20.755578, 20.752340, 20.749094, 20.745867, 20.742677, 20.739459, 20.736203, 20.732944, 20.729708, 20.726489, 20.723262, 20.720009, 20.716745, 20.713486, 20.710256, 20.707047, 20.703821, 20.700568, 20.697307, 20.694045, 20.690784, 20.687523, 20.684261, 20.681004, 20.677745, 20.674472, 20.671184, 20.667895, 20.664608, 20.661335, 20.658066, 20.654785, 20.651498, 20.648209, 20.644918, 20.640462, 20.635533, 20.630604, 20.625676, 20.620748, 20.615820, 20.610890, 20.605960, 20.601030, 20.596099, 20.591169, 20.586238, 20.581308, 20.576377, 20.571447, 20.566517, 20.561586, 20.556656, 20.551725, 20.546795, 20.541865, 20.536935, 20.532005, 20.527075, 20.522145, 20.517214, 20.512285, 20.507369, 20.502473, 20.497575, 20.492674, 20.487779, 20.482894, 20.478018, 20.473193, 20.468580, 20.464332, 20.460476, 20.457109, 20.454213, 20.451710, 20.449519, 20.447572, 20.445805, 20.444109, 20.442695, 20.441581, 20.440681, 20.439929, 20.439280, 20.438709, 20.438197, 20.437732, 20.437304, 20.436908, 20.436538, 20.436191, 20.435864, 20.435553, 20.435258, 20.434976, 20.434706, 20.434448, 20.434199, 20.433959, 20.433732, 20.433628, 20.433566, 20.433516, 20.433471, 20.433430, 20.433393, 20.433357, 20.433323, 20.433290, 20.433257, 20.433226, 20.433195, 20.433164, 20.433133, 20.433102, 20.433072, 20.433040, 20.433008, 20.432976, 20.432942, 20.432907, 20.432890]

# Electron conductor at anode
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: electron_anode
  thermo: electron-cloud
  elements: [E]
  species: [electron]
  state:
    X: {electron: 1.0}
  density: 2000.0 kg/m^3

# Electron conductor at cathode
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: electron_cathode
  thermo: electron-cloud
  elements: [E]
  species: [electron]
  state:
    X: {electron: 1.0}
  density: 2000.0 kg/m^3

# SEI - Lithium ethylene dicarbonate - (CH2OCO2Li)2
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: CH2OCO2Li
  thermo: fixed-stoichiometry
  elements: [C, H, O, Li]
  species: ['bulk[CH2OCO2Li]']
  state:
    P: 1.01325e+05
    X: {'bulk[CH2OCO2Li]': 1.0}
  density: 1300.0 kg/m^3

# SEI - Lithium carbonate - Li2CO3
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: Li2CO3
  thermo: fixed-stoichiometry
  elements: [C, O, Li]
  species: ['bulk[Li2CO3]']
  state:
    P: 1.01325e+05
    X: {'bulk[Li2CO3]': 1.0}
  density: 2100.0 kg/m^3

# Separator
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: separator
  thermo: fixed-stoichiometry
  elements: [C, H, O]
  species: ['bulk_fixed[separator]']
  state:
    X: {'bulk_fixed[separator]': 1}
  density: 777 kg/m^3

# Carbonate electrolyte
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: electrolyte
  thermo: ideal-condensed
  elements: [Li, P, F, C, H, O, E]
  species: ['C3H4O3[electrolyte]', 'C4H8O3[electrolyte]', 'Li+[electrolyte]', 'PF6-[electrolyte]']
  state:
    P: 1.01325e+05
    X: {'C3H4O3[electrolyte]': 0.52, 'C4H8O3[electrolyte]': 0.34, 'Li+[electrolyte]': 0.07, 'PF6-[electrolyte]': 0.07}
  standard-concentration-basis: unity

# Gas-phase anode
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- 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}

# Gas-phase cathode
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- 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}

#===========================================================================================================================================================
# Interfaces for electrochemical reactions
#===========================================================================================================================================================

# Anode C6 / electrolyte interface
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: interface_C6_electrolyte
  thermo: ideal-surface
  species: [(dummy)]    # dummy entry for global kinetics
  kinetics: surface
  adjacent-phases: ['electrolyte', 'C6', 'electron_anode']
  reactions: [interface_C6_electrolyte-reactions]
  site-density: 0.01 mol/cm^2   # dummy entry for global kinetics

# Cathode LCO / electrolyte interface
#-----------------------------------------------------------------------------------------------------------------------------------------------------------  
- name: interface_LCO
  thermo: ideal-surface
  species: [(dummy)]    # dummy entry for global kinetics
  kinetics: surface
  adjacent-phases: ['electrolyte', 'LCO', 'electron_cathode']
  reactions: [interface_LCO-reactions]
  site-density: 0.01 mol/cm^2   # dummy entry for global kinetics

# Cathode NCA / electrolyte interface
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: interface_NCA
  thermo: ideal-surface
  species: [(dummy)]    # dummy entry for global kinetics
  kinetics: surface
  adjacent-phases: ['electrolyte', 'NCA', 'electron_cathode']
  reactions: [interface_NCA-reactions]
  site-density: 0.01 mol/cm^2   # dummy entry for global kinetics

#===========================================================================================================================================================
# Species definition block
#===========================================================================================================================================================
species:

# Active materials
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: Li[C6]
  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: 35.396142362072588  cm^3/mol

- name: V[C6]
  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: 31.747136563876651 cm^3/mol

- name: Li[NCA]
  composition: {Li: 1, Ni: 0.8, Co: 0.15, Al: 0.05, O: 2}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 24.636117179487179 cm^3/mol

- name: V[NCA]
  composition: {Ni: 0.8, Co: 0.15, Al: 0.05, O: 2}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 23.348104675274286 cm^3/mol

- name: Li[LCO]
  composition: {Li: 1, Co: 1, O: 2}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 20.432776617954072 cm^3/mol

- name: V[LCO]
  composition: {Co: 1, O: 2}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 18.753804275703583 cm^3/mol

# Electron
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: electron
  composition: {E: 1}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K

# Electrolyte
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- 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: 5.2 cm^3/gmol

- 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: 9.4 cm^3/gmol

- 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: 69.33 cm^3/gmol

- name: C4H8O3[electrolyte]
  composition: {C: 4, H: 8, 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: 81.97 cm^3/gmol

# SEI
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: bulk[CH2OCO2Li]
  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
    density: 1300.0 kg/m^3

- name: bulk[Li2CO3]
  composition: {Li: 2, C: 1, O: 3}
  thermo:
    model: constant-cp
    h0: -1214.115 kJ/mol
    s0: 90.071 J/mol/K
  equation-of-state:
    model: constant-volume
    density: 2100.0 kg/m^3

# Separator
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: bulk_fixed[separator]
  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
    density: 777.0 kg/m^3

# Gas phase (from GRI mechanism)
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- 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

# Dummy species
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
- name: (dummy)
  composition: {}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K

#===========================================================================================================================================================
# Reactions
#===========================================================================================================================================================

# Anode
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
interface_C6_electrolyte-reactions:
- equation: Li+[electrolyte] + V[C6] + electron <=> Li[C6]
  id: C6_reaction
  rate-constant: {A: 8.83836e+14, b: 0.0, Ea: 77.05475194 kJ/mol}
  exchange-current-density-formulation: true
  beta: 0.5

# Cathode
#-----------------------------------------------------------------------------------------------------------------------------------------------------------
interface_LCO-reactions:
- equation: Li+[electrolyte] + V[LCO] + electron <=> Li[LCO]
  id: LCO_reaction
  rate-constant: {A: 8.20006e+12, b: 0.0, Ea: 72.32465359 kJ/mol}
  exchange-current-density-formulation: true
  beta: 0.5

interface_NCA-reactions:
- equation: Li+[electrolyte] + V[NCA] + electron <=> Li[NCA]
  id: NCA_reaction
  rate-constant: {A: 2.62895e+10, b: 0.0, Ea: 61.0098120252686 kJ/mol}
  exchange-current-density-formulation: true
  beta: 0.5