description:|-Cantera input file for an LCO/graphite lithium-ion batteryThis file includes a full set of thermodynamic and kinetic parameters of alithium-ion battery, in particular:- Active materials: LiCoO2 (LCO) and LiC6 (graphite)- Organic electrolyte: EC/PC with 1M LiPF6- Interfaces: LCO/electrolyte and LiC6/electrolyte- Charge-transfer reactions at the two interfacesWe use Butler-Volmer kinetics by setting `exchange-current-density-formulation`to `true`. The preexponential factors and activation energies are convertedfrom Guo et al., J. Electrochem. Soc. 158, A122 (2011)A Python example using this file for simulating a discharge curve issamples/python/surface_chemistry/lithium_ion_battery.pyReference:M. Mayur, S. C. DeCaluwe, B. L. Kee, W. G. Bessler, “Modeling and simulationof the thermodynamics of lithium-ion battery intercalation materials in theopen-source software Cantera,” Electrochim. Acta 323, 134797 (2019),https://doi.org/10.1016/j.electacta.2019.134797Bulk phases===========Graphite (anode)Thermodynamic data based on half-cell measurements by K. Kumaresan et al.,J. Electrochem. Soc. 155, A164-A171 (2008)Lithium cobalt oxide (cathode)Thermodynamic data based on half-cell measurements by K. Kumaresan et al.,J. Electrochem. Soc. 155, A164-A171 (2008)Carbonate based electrolyte (electrolyte)Solvent: Ethylene carbonate:Propylene carbonate (1:1 v/v)Salt: 1M LiPF6Interface phases================Graphite/electrolyte interface (edge_anode_electrolyte)Species and site density are dummy entries (as we do not consider surface-adsorbed species)LCO/electrolyte interface (edge_cathode_electrolyte)Species and site density are dummy entries (as we do not consider surface-adsorbed species)generator:cti2yamlcantera-version:2.5.0date:Wed, 11 Dec 2019 16:59:07 -0500input-files:[lithium_ion_battery.cti]phases:-name:anodethermo:binary-solution-tabulatedelements:[Li,C]species:['Li[anode]','V[anode]']standard-concentration-basis:unitytabulated-species:Li[anode]tabulated-thermo:units:{energy:J, quantity:mol}mole-fractions:[5.75e-03,0.0177591,0.0297682,0.0417773,0.0537864,0.0657954,0.0778045,0.0898136,0.101823,0.113832,0.125841,0.13785,0.149859,0.161868,0.173877,0.185886,0.197896,0.209904,0.221914,0.233923,0.245932,0.257941,0.26995,0.281959,0.293968,0.305977,0.317986,0.329995,0.342004,0.354014,0.366023,0.378032,0.390041,0.40205,0.414059,0.426068,0.438077,0.450086,0.462095,0.474104,0.486114,0.498123,0.510132,0.522141,0.53415,0.546159,0.558168,0.570177,0.582186,0.594195,0.606205,0.618214,0.630223,0.642232,0.654241,0.66625,0.678259,0.690268,0.702277,0.714286,0.726295,0.738305,0.750314,0.762323,0.774332,0.786341,0.79835]enthalpy:[-6.40692e+04,-3.78794e+04,-1.99748e+04,-1.10478e+04,-7049.73,-7137.49,-8797.28,-9936.55,-1.0306e+04,-1.00679e+04,-9696.64,-9315.56,-8905.03,-8570.57,-8381.17,-8319.28,-8314.53,-8329.77,-8332.92,-8329.31,-8313.39,-8213.31,-8089.2,-8001.31,-7922.94,-7815.43,-7774.98,-7794.4,-7788.04,-7732.18,-7690.63,-7696.3,-7632.41,-7419.1,-7068.28,-6645.44,-6171.93,-5670.55,-5142.99,-4557.04,-3945.68,-3354.08,-2878.25,-2576.9,-2434.68,-2339.52,-2232.18,-2114.82,-2039.76,-2019.9,-2013.29,-1979.91,-1926.86,-1866.02,-1814.19,-1776.93,-1749.08,-1714.94,-1672.87,-1636.85,-1596.49,-1522.95,-1390.33,-1115.24,-534.643,373.854,1604.42]entropy:[30.5724,40.4307,47.5718,52.569,51.0953,44.3414,37.1575,32.3216,29.1586,27.0081,25.3501,24.0845,23.0042,21.9373,20.7212,19.3057,17.7319,16.1153,14.6399,13.4767,12.7,12.3377,12.2815,12.37,12.4863,12.6368,12.6925,12.625,12.4861,12.3294,12.1865,12.0723,12.1228,12.4383,13.0288,13.7342,14.446,15.0813,15.618,16.2213,17.0474,18.0584,18.8377,19.2094,19.2957,19.3172,19.3033,19.2971,19.2977,19.2978,19.298,19.2978,19.2945,19.2899,19.2877,19.2882,19.2882,19.2882,19.2882,19.2882,19.2885,19.2876,19.2837,19.2769,19.285,19.31,19.3514]-name:cathodethermo:binary-solution-tabulatedelements:[Li,Co,O]species:['Li[cathode]','V[cathode]']standard-concentration-basis:unitytabulated-species:Li[cathode]tabulated-thermo:units:{energy:J, quantity:mol}mole-fractions:[0.45963,0.467368,0.475105,0.482843,0.490581,0.498318,0.506056,0.513794,0.521531,0.529269,0.537007,0.544744,0.552482,0.560219,0.567957,0.575695,0.583432,0.59117,0.598908,0.606645,0.614383,0.622121,0.629858,0.637596,0.645334,0.653071,0.660809,0.668547,0.676284,0.684022,0.691759,0.699497,0.707235,0.714972,0.72271,0.730448,0.738185,0.745923,0.753661,0.761398,0.769136,0.776873,0.784611,0.792349,0.800087,0.807824,0.815562,0.823299,0.831037,0.838775,0.846512,0.85425,0.861988,0.869725,0.877463,0.885201,0.892938,0.900676,0.908413,0.916151,0.923889,0.931627,0.939364,0.947102,0.954839,0.962577,0.970315,0.978052,0.98579]enthalpy:[-4.16188e+05,-4.14839e+05,-4.12629e+05,-4.0962e+05,-4.05334e+05,-3.9942e+05,-3.92499e+05,-3.8594e+05,-3.81474e+05,-3.8029e+05,-3.81445e+05,-3.83295e+05,-3.85062e+05,-3.86633e+05,-3.87928e+05,-3.88837e+05,-3.8924e+05,-3.89238e+05,-3.89157e+05,-3.89174e+05,-3.89168e+05,-3.88988e+05,-3.88675e+05,-3.88478e+05,-3.88443e+05,-3.88346e+05,-3.88083e+05,-3.87768e+05,-3.87531e+05,-3.87356e+05,-3.87205e+05,-3.87052e+05,-3.8696e+05,-3.86957e+05,-3.86918e+05,-3.86814e+05,-3.86785e+05,-3.86957e+05,-3.87146e+05,-3.87188e+05,-3.87239e+05,-3.87507e+05,-3.87902e+05,-3.88142e+05,-3.88316e+05,-3.88464e+05,-3.88563e+05,-3.88687e+05,-3.89e+05,-3.89414e+05,-3.89735e+05,-3.90005e+05,-3.90317e+05,-3.90632e+05,-3.90865e+05,-3.911e+05,-3.91453e+05,-3.91742e+05,-3.91833e+05,-3.91858e+05,-3.9191e+05,-3.91798e+05,-3.9147e+05,-3.91005e+05,-3.90261e+05,-3.89181e+05,-3.85506e+05,-3.7345e+05,-3.53926e+05]entropy:[-25.2348,-25.4629,-22.6068,-16.8899,-6.74549,9.76522,30.8711,49.8756,58.5766,54.6784,44.0727,33.0834,23.7109,16.1658,10.2408,5.75684,2.19969,-0.693265,-3.40166,-6.03548,-8.45666,-10.3459,-11.886,-13.561,-15.3331,-16.8255,-18.1219,-19.5052,-20.7093,-21.6274,-22.5743,-23.8272,-25.2029,-26.5835,-27.7164,-28.6064,-29.6044,-30.9551,-32.199,-33.1284,-34.0633,-35.3177,-36.6599,-37.6439,-38.5616,-39.6433,-40.6506,-41.5566,-42.7485,-44.1419,-45.2082,-46.1154,-47.1614,-48.2305,-48.9739,-49.6529,-50.6905,-51.808,-52.658,-53.2766,-53.9817,-54.5468,-54.8125,-55.152,-55.4526,-55.2961,-55.0219,-54.6653,-54.2305]-name:electrolytethermo:ideal-condensedelements:[Li,P,F,C,H,O,E]species:['C3H4O3[elyt]','C4H6O3[elyt]','Li+[elyt]','PF6-[elyt]']state:X:{'C3H4O3[elyt]':0.47901,'C4H6O3[elyt]':0.37563,'Li+[elyt]':0.07268,'PF6-[elyt]':0.07268}standard-concentration-basis:unity-name:electronthermo:electron-cloudelements:[E]species:[electron]state:X:{electron:1.0}density:1.0 kg/m^3-name:edge_anode_electrolytethermo:ideal-surfaceadjacent-phases:[anode,electron,electrolyte]species:[(dummy)]kinetics:surfacereactions:[edge_anode_electrolyte-reactions]site-density:0.01 mol/cm^2-name:edge_cathode_electrolytethermo:ideal-surfaceadjacent-phases:[cathode,electron,electrolyte]species:[(dummy)]kinetics:surfacereactions:[edge_cathode_electrolyte-reactions]site-density:0.01 mol/cm^2species:-name:Li[anode]composition:{Li:1, C:6}thermo:model:constant-cph0:0.0 kJ/mols0:0.0 J/mol/Kequation-of-state:model:constant-volumemolar-volume:34.80484581497797 cm^3/molnote:|-Lithium intercalated in graphite, MW: 79.0070 g/mol.Note this species includes the carbon host matrix.Molar enthalpy and entropy are set to 0 because the values given in theBinarySolidSolutionTabulatedThermo class are used.Density of graphite: 2270 kg/m3 (W. M. Haynes et al, CRC Handbook of Chemistryand Physics, 94th edition, CRC press, Boca Raton, London, New York, 2013)(used to calculate species molar volume as molecular weight (MW)/density).-name:V[anode]composition:{C:6}thermo:model:constant-cph0:0.0 kJ/mols0:0.0 J/mol/Kequation-of-state:model:constant-volumemolar-volume:31.74713656387665 cm^3/molnote:|-Vacancy in graphite, MW: 72.0660 g/mol.Note this species includes the carbon host matrix.Molar enthalpy and entropy are set to 0 because this is the reference speciesfor this phase.Density of graphite: 2270 kg/m3 (W. M. Haynes et al, CRC Handbook of Chemistryand Physics, 94th edition, CRC press, Boca Raton, London, New York, 2013)(used to calculate species molar volume as molecular weight (MW)/density).-name:Li[cathode]composition:{Li:1, Co:1, O:2}thermo:model:constant-cph0:0.0 kJ/mols0:0.0 J/mol/Kequation-of-state:model:constant-volumemolar-volume:20.432776617954072 cm^3/molnote:|-Lithium cobalt oxide, MW: 97.8730 g/mol.Note this species includes the cobalt oxide host matrix.Molar enthalpy and entropy are set to 0 because the values given in theBinarySolidSolutionTabulatedThermo class are used.Density of LCO: 4790 kg/m3 (E.J. Cheng et al., J. Asian Ceramic Soc. 5, 113,2017) (used to calculate species molar volume as molecular weight/density).-name:V[cathode]composition:{Co:1, O:2}thermo:model:constant-cph0:0.0 kJ/mols0:0.0 J/mol/Kequation-of-state:model:constant-volumemolar-volume:18.983716075156575 cm^3/molnote:|-Vacancy in the cobalt oxide, MW: 90.9320 g/mol.Note this species includes the cobalt oxide host matrix.Molar enthalpy and entropy are set to 0 because this is the reference speciesfor this phase.Density of LCO: 4790 kg/m3 (E.J. Cheng et al., J. Asian Ceramic Soc. 5, 113,2017) (used to calculate species molar volume as molecular weight/density).-name:C3H4O3[elyt]composition:{C:3, H:4, O:3}thermo:model:constant-cph0:0.0 J/mols0:0.0 J/mol/Kequation-of-state:model:constant-volumemolar-volume:69.89126984126985 cm^3/molnote:|-Ethylene carbonate, MW: 88.0630 g/molDensity of electrolyte: 1260 kg/m3 (used to calculate species molar volumeas molecular weight (MW)/density)Molar enthalpy and entropy set to zero (dummy entries as this species doesnot participate in chemical reactions)-name:C4H6O3[elyt]composition:{C:4, H:6, O:3}thermo:model:constant-cph0:0.0 J/mols0:0.0 J/mol/Kequation-of-state:model:constant-volumemolar-volume:81.02365079365079 cm^3/molnote:|-Propylene carbonate, MW: 102.0898 g/molDensity of electrolyte: 1260.0 kg/m3 (used to calculate species molar volumeas molecular weight (MW)/density)Molar enthalpy and entropy set to zero (dummy entries as this species doesnot participate in chemical reactions)-name:Li+[elyt]composition:{Li:1, E:-1}thermo:model:constant-cph0:-278.49 kJ/mols0:13.4 J/mol/Kequation-of-state:model:constant-volumemolar-volume:5.508297619047619 cm^3/molnote:|-Lithium ion, MW: 6.940455 g/molDensity of electrolyte: 1260.0 kg/m3 (used to calculate species molar volumeas molecular weight (MW)/density)Molar enthalpy and entropy taken from Li+(aq) from P. Atkins "PhysicalChemistry", Wiley-VCH (2006)-name:PF6-[elyt]composition:{P:1, F:6, E:1}thermo:model:constant-cph0:0.0 J/mols0:0.0 J/mol/Kequation-of-state:model:constant-volumemolar-volume:115.05138492063492 cm^3/molnote:|-Hexafluorophosphate ion, MW: 144.964745 g/molDensity of electrolyte: 1260.0 kg/m3 (used to calculate species molar volumeas molecular weight (MW)/density)Molar enthalpy and entropy set to zero (dummy entries as this species doesnot participate in chemical reactions)-name:electroncomposition:{E:1}thermo:model:constant-cph0:0.0 kJ/mols0:0.0 J/mol/Knote:|-Electron, MW: 0.000545 g/molMolar enthalpy and entropy set to zero (dummy entries because chemicalpotential is set to zero for a "metal" phase)-name:(dummy)composition:{}thermo:model:constant-cph0:0.0 kJ/mols0:0.0 J/mol/Knote:Dummy species (needed for defining the interfaces)edge_anode_electrolyte-reactions:-equation:Li+[elyt] + V[anode] + electron <=> Li[anode]# Reaction 1id:anode_reactionrate-constant:{A:2.028e+04, b:0.0, Ea:20.0 kJ/mol}exchange-current-density-formulation:truebeta:0.5edge_cathode_electrolyte-reactions:-equation:Li+[elyt] + V[cathode] + electron <=> Li[cathode]# Reaction 2id:cathode_reactionrate-constant:{A:5.629e+11, b:0.0, Ea:58.0 kJ/mol}exchange-current-density-formulation:truebeta:0.5
