*Physical constants, STEFAN BOLTZMANN=5.669e-8, absolute zero = 0., faraday constant = 96485.3329, universal gas constant = 8.314, boltzmann=1.38064852e-23, avogadro number= 6.02214086e+23, elementary charge = 1.602176634e-19 *node, nset=nall 1, 0.0, 0.00, -1.47E-06 11, 0.0, 0.00, 0.00e0 20, 0.0, 0.00, 1.50e-6 1120, 0.0, 0.00, 1.50e-6 30, 0.0, 0.00, 1.82e-6 101, 0.7, 0.00, -1.47E-06 111, 0.7, 0.00, 0.00e0 120, 0.7, 0.00, 1.50e-6 11120, 0.7, 0.00, 1.50e-6 130, 0.7, 0.00, 1.82e-6 201, 0.7, 0.10, -1.47E-06 211, 0.7, 0.10, 0.00e0 220, 0.7, 0.10, 1.5e-6 11220, 0.7, 0.10, 1.5e-6 230, 0.7, 0.10, 1.82e-6 301, 0.0, 0.10, -1.47E-06 311, 0.0, 0.10, 0.00e0 320, 0.0, 0.10, 1.50e-6 11320, 0.0, 0.10, 1.50e-6 330, 0.0, 0.10, 1.82e-6 *element,elset=eall, type=qec3d8 1, 1, 101, 201, 301, 11, 111, 211, 311 111, 11, 111, 211, 311, 20, 120, 220, 320 221, 1120, 11120, 11220, 11320, 30, 130, 230, 330 *elset, elset=eanode 1 *elset, elset=eseparator 111 *elset, elset=ecathode 221 *surface, name=tiesep 111 *surface, name=tiecathode 221 *nset, nset=nseparator, elset=eseparator *nset, nset=nanode, elset=eanode *nset, nset=ncathode, elset=ecathode *nset, nset=nground 1, 101, 201, 301 *nset, nset=nload 30, 130, 230, 330 *nset, nset=sensor **11220 330 *nset, nset=tiesep 20, 120, 220, 320 *nset, nset=tiecathode 1120, 11120, 11220, 11320 *contact pair, inter=intprop, small sliding, type=surface tiesep, tiecathode ***contact ***contact inclusion **tiesep, tiecathode ***contact property assignment **tiesep, tiecathode, intprop ***contact formulation, type=sliding formulation **tiesep, tiecathode, small sliding *surface interaction, name=intprop *interface reaction, type=butler-volmer *Parameter Table, Type="ABQ_EChemSET_ButlerVolmerInterf", Label="ABQ_EChemSET_ButlerVolmerInterf" ** k_a, k_c, alpha_a, alpha_c, 5.1e-4, 0.01, 0.6, 0.5, ** cli-min, cli-max, cli-total, as, stoiccoeff, chargenumber 11650, 23300, 6.01e4, 1.0, 1.0, 1.0 ***Property Table, Type="ABQ_EChemSET_CurrXchgDens_Tabular", Label="ABQ_EChemSET_CurrXchgDens_Tabular" ****** I_0 , Temperature **640.6626, 273.15 **640.6626, 313.15 *Property Table, Type="ABQ_EChemSET_OCPTabular", Label="ABQ_EChemSET_OCPTabular" **** , < **** [V] [-] (mol/m3) [K] 4.301061E+00, 1.000000E+04 4.274536E+00, 1.040412E+04 4.248011E+00, 1.083711E+04 4.221485E+00, 1.121237E+04 4.194960E+00, 1.161649E+04 4.168435E+00, 1.207835E+04 4.135279E+00, 1.265567E+04 4.108753E+00, 1.326186E+04 4.075597E+00, 1.386804E+04 4.049072E+00, 1.447423E+04 4.009284E+00, 1.542680E+04 3.982759E+00, 1.617732E+04 3.936340E+00, 1.782268E+04 3.916446E+00, 1.886186E+04 3.903183E+00, 1.995876E+04 3.896552E+00, 2.171959E+04 3.889920E+00, 2.235464E+04 3.876658E+00, 2.261443E+04 3.843501E+00, 2.275876E+04 3.803714E+00, 2.287423E+04 3.757294E+00, 2.290309E+04 3.717507E+00, 2.293196E+04 3.631300E+00, 2.301856E+04 3.551724E+00, 2.307629E+04 3.405836E+00, 2.310515E+04 3.286472E+00, 2.313402E+04 3.067639E+00, 2.319175E+04 2.782493E+00, 2.324948E+04 2.431035E+00, 2.330722E+04 *Parameter Table, Type="ABQ_EChemSET_Interface_PowerLoss", Label="ABQ_EChemSET_Interface_PowerLoss" ** , 1., 1. *Property Table, Type ="ABQ_EChemSET_dUdTEntropy_Tabular", Label="ABQ_EChemSET_dUdTEntropy_Tabular" ** , - Mastali 2018 Fig 6 (used LiC data) Need to define the unit of dU/dT ** [V/K] [-] 0.000, 273.15 0.000, 400.15 *Parameter Table, Type="ABQ_EChem_LMB_ButlerVolmerInterf", Label="ABQ_EChem_LMB_ButlerVolmerInterf" ** k_a, k_c, alpha_a, alpha_c, 5.1e-4, 0.01, 0.6, 0.5, **--------C_e_ref,----------R_SEI,-SurfStressCoef, a_s, charge num ** [mol/m3], [Omega/m2], [-], ** 1000, 0.0, 0.0, 1.3569e5, 1.0 1000, 0.0, 0.0, 1.0, 1.0 *Property Table, Type="ABQ_EChem_LMB_CurrXchgDens_Tabular", Label="ABQ_EChem_LMB_CurrXchgDens_Tabular" **** I_0 , Temperature 640.6626, 273.15 640.6626, 313.15 *Property Table, Type="ABQ_EChem_LMB_OCPTabular", Label="ABQ_EChem_LMB_OCPTabular" **** , **** [V] [-] (Temperature) [K] 0.0, 273.15 0.0, 400.15 *Parameter Table, Type="ABQ_EChem_LMB_Interface_PowerLoss", Label="ABQ_EChem_LMB_Interface_PowerLoss" ** , 1., 1. *Property Table, Type ="ABQ_EChem_LMB_dUdTEntropy_Tabular", Label="ABQ_EChem_LMB_dUdTEntropy_Tabular" ** , - Mastali 2018 Fig 6 (used LiC data) Need to define the unit of dU/dT ** [V/K] [-] 0.000, 273.15 0.000, 400.15 ** ***tie, name=tie1, adjust =no, no solid concentration, no electric potential ** tiesep, tiecathode *solid section, elset=eanode, material=matanode *solid section, elset=ecathode, material=matcathode *solid section, elset=eseparator, material=matseparator ****------------------------------------------------------------------- ***** PROPERTY/PARAMETER TABLE TYPE DEFINITIONS -------- START ------- *Parameter Table type, Name="ABQ_EChem_LMB_ButlerVolmerInterf", parameters=9 FLOAT, , "k_c", , , FLOAT, , "k_a", , , FLOAT, , "alpha_c", , , FLOAT, , "alpha_a", , , FLOAT, , "c_e_ref", , , FLOAT, , "Rsei", , , FLOAT, , "surfaceStressCoeff", , , FLOAT, , "a-surfRough", , , FLOAT, , "Charge Number of Electrode" *Parameter Table Type, Name = "ABQ_EChem_LMB_Arrhenius", parameters = 2 FLOAT, , "ENERACT", , , FLOAT, , "TempRef", , , *Property Table Type, Name ="ABQ_EChem_LMB_OCPTabular", properties=1, independent variable = 1 **** , *Property Table Type, Name="ABQ_EChem_LMB_CurrXchgDens_Tabular", properties = 1, independent variable = 1 ** I_0 , Temperature *Parameter Table Type, Name = "ABQ_EChem_LMB_Interface_PowerLoss", parameters = 2 FLOAT, , "InterfaceHeatFraction", , , FLOAT, , "EntropyGenFraction", , , *Property Table Type, Name="ABQ_EChem_LMB_dUdTEntropy_Tabular", properties=1, independent variable = 1 ** , - Mastali 2018 Fig 6 (used LiC data) Need to define the unit of dU/dT ** **------------------------+ *PARAMETER TABLE TYPE, NAME="ABQ_EChemSET_Electrolyte", PARAMETER=3 STRING , "Electrolyte name (PF6 etc.)" FLOAT , "Charge number of Lithium ion battery" FLOAT , "\mu(Li)" ** *PROPERTY TABLE TYPE, NAME="ABQ_EChemSET_Electrolyte_ElecCond_Tabular", PROPERTIES=1, INDEPENDENT VARIABLES=1 ** Col.01: Electrical conductivity in the liquid phase (kappa_e) [S/m] ** Col.02: Li-ion concentration in the liquid phase (C_e) [mol/m3] ** Col.04: (OPTIONAL) Temperature (T) [K] ** *PROPERTY TABLE TYPE, NAME="ABQ_EChemSET_Electrolyte_DiffTabular", PROPERTIES=1, INDEPENDENT VARIABLES=1 ** Col.01: Diffusion coefficient in the liquid phase (D_e) [m2/s] ** Col.02: Li-ion concentration in the liquid phase (C_e) [mol/m3] ** Col.04: (OPTIONAL) Temperature (T) [K] *PARAMETER TABLE TYPE, NAME="ABQ_EChemSET_Electrolyte_Solid_TransferReaction", PARAMETER=3 FLOAT, "mobile fraction" FLOAT , "combination rate" FLOAT , "total c" ***------------------------------+ *PARAMETER TABLE TYPE, NAME="ABQ_EChemSET_Electrode_Definition", PARAMETER=3 STRING , "Region Name" STRING , "Region Type: Anode/Cathode/Separator" FLOAT ,0, "ConvCoef ... Convection Coefficient (Default is 0.0, and set 1.0 for swelling)" ** ** Macroscale ------------------------------------------------ *PROPERTY TABLE TYPE, NAME="ABQ_EChemSET_Electrode_ElecCond_Tabular", PROPERTIES=1, INDEPENDENT VARIABLES=1 ** Col.01: Electrical conductivity in the liquid phase (kappa_e) [S/m] ** Col.02: Average Li-ion concentration in the solid phase (C_s_avg) [mol/m3] ** Col.03: (OPTIONAL) Temperature (T) [K] ** *Property TABLE TYPE, name = "ABQ_EChemSET_Electrode_DiffTabular", properties = 1, independent variables = 1 **Dif_sei **Cec ** *Parameter Table type, name="ABQ_EChemSET_ButlerVolmerInterf",parameters=10 FLOAT, , "K_C" FLOAT, , "K_A" FLOAT, , "ALPHA_C" FLOAT, , "ALPHA_A" FLOAT, , "C_LI_MIN" FLOAT, , "C_LI_MAX" FLOAT, , "C_LI_TOTAL" FLOAT, , "A_S" FLOAT, , "STOICHIOMETRIC COEFF" FLOAT, , "CHARGE NUMBER" *Parameter Table Type, Name = "ABQ_EChemSET_BVArrhenius", parameters = 2 FLOAT, , "ENERACT", , , FLOAT, , "TempRef", , , *Parameter Table Type, Name = "ABQ_EChemSET_Interface_PowerLoss", parameters = 2 FLOAT, , "InterfaceHeatFraction", , , FLOAT, , "EntropyGenFraction", , , *Property Table Type, Name="ABQ_EChemSET_CurrXchgDens_Tabular", properties = 1, independent variable = 1 ** I_0 , Temperature *Property Table Type, Name ="ABQ_EChemSET_OCPTabular", properties=1, independent variable = 1 **** , *Property Table Type, Name="ABQ_EChemSET_dUdTEntropy_Tabular", properties=1, independent variable = 1 ** , - Mastali 2018 Fig 6 (used LiC data) Need to define the unit of dU/dT ** ***** PROPERTY/PARAMETER TABLE TYPE DEFINITIONS -------- END ------- ** ** ************* ----------------------------- ******************* *********************** SEPARATOR ******************************** *MATERIAL, NAME=MATSEPARATOR *DENSITY 2270 *CONDUCTIVITY 5 *SPECIFIC HEAT 1437 *PARAMETER TABLE, TYPE="ABQ_EChemSET_Electrode_Definition", LABEL="ABQ_EChemSET_Electrode_Definition" **-Name--------------,-Type--------------, "MAT_SEPARATOR" , "Separator" ,1 *PARAMETER TABLE, TYPE="ABQ_EChemSET_Electrolyte", LABEL="ABQ_EChemSET_Electrolyte" "MAT_ELECTROLYTE", 1.0, 1.0 *PROPERTY TABLE, TYPE="ABQ_EChemSET_Electrolyte_ElecCond_Tabular", LABEL="ABQ_EChemSET_MAT_ELECTROLYTE_ElecCond_Tabular" **-------k_e_1..n,-------C_e_1..n,-(convection ,---------T_1..n, ** [S/m], [mol/m3], related) [K], 0, 0 0.281017986, 200 *PROPERTY TABLE, TYPE="ABQ_EChemSET_Electrolyte_DiffTabular", LABEL="ABQ_EChemSET_MAT_ELECTROLYTE_DiffTabular" **-------D_e_1..n,-------C_e_1..n,-(convection ,---------T_1..n, ** [m2/s], [mol/m3], related) [K], 9.0e-16, 0 9.0E-16, 200 *Parameter TABLE, TYPE="ABQ_EChemSET_Electrolyte_Solid_TransferReaction", LABEL="ABQ_EChemSET_MAT_ELECTROLYTE_Solid_TransferReaction" ** mobileFraction, combinatinRation, totalC 0.18, 9.e-9, 6.1e4 *solid electrolyte theory ************* ----------------------------- ******************* *********************** CATHODE ******************************** *material, name = matcathode *DENSITY 2270 *CONDUCTIVITY 5 *SPECIFIC HEAT 1437 *PARAMETER TABLE, TYPE="ABQ_EChemSET_Electrode_Definition", LABEL="ABQ_EChemSET_Electrode_Definition" **-Name--------------,-Type--------------, "MAT_CATHODE" , "Cathode" ,1 ** *PROPERTY TABLE, TYPE="ABQ_EChemSET_Electrode_ElecCond_Tabular", LABEL="ABQ_EChemSET_MAT_CATHODE_ElecCond_Tabular", TEMPERATURE **--------kappa_s,-----csnorm_avg,----Temperature, ** [S/m], (normalized), [K], 2.0, 0, 290.15 2.0, 1, 290.15 ** *PROPERTY TABLE, TYPE="ABQ_EChemSET_Electrode_DiffTabular", LABEL="ABQ_EChemSET_MAT_CATHODE_DiffTabular" **-------D_e_1..n,-------C_e_1..n,-(convection ,---------T_1..n, ** [m2/s], [mol/m3], related) [K], 1.76e-15, 0 1.76e-15, 200 *solid electrolyte theory ********************************************************************************** **" ---------------- TABLE COLLECTION START ----------------" ** *Table Collection, Name = "EChemSET_loadTable_CathodeSeparator" *Parameter Table, Type="ABQ_EChemSET_ButlerVolmerInterf", Label="ABQ_EChemSET_ButlerVolmerInterf" ** k_a, k_c, alpha_a, alpha_c, 5.1e-4, 0.01, 0.6, 0.5, ** cli-min, cli-max, cli-total, as, stoiccoeff, chargenumber 11650, 23300, 6.01e4, 1.0, 1.0, 1.0 ***Property Table, Type="ABQ_EChemSET_CurrXchgDens_Tabular", Label="ABQ_EChemSET_CurrXchgDens_Tabular" ****** I_0 , Temperature **640.6626, 273.15 **640.6626, 313.15 *Property Table, Type="ABQ_EChemSET_OCPTabular", Label="ABQ_EChemSET_OCPTabular" **** , < **** [V] [-] (mol/m3) [K] 4.301061E+00, 1.000000E+04 4.274536E+00, 1.040412E+04 4.248011E+00, 1.083711E+04 4.221485E+00, 1.121237E+04 4.194960E+00, 1.161649E+04 4.168435E+00, 1.207835E+04 4.135279E+00, 1.265567E+04 4.108753E+00, 1.326186E+04 4.075597E+00, 1.386804E+04 4.049072E+00, 1.447423E+04 4.009284E+00, 1.542680E+04 3.982759E+00, 1.617732E+04 3.936340E+00, 1.782268E+04 3.916446E+00, 1.886186E+04 3.903183E+00, 1.995876E+04 3.896552E+00, 2.171959E+04 3.889920E+00, 2.235464E+04 3.876658E+00, 2.261443E+04 3.843501E+00, 2.275876E+04 3.803714E+00, 2.287423E+04 3.757294E+00, 2.290309E+04 3.717507E+00, 2.293196E+04 3.631300E+00, 2.301856E+04 3.551724E+00, 2.307629E+04 3.405836E+00, 2.310515E+04 3.286472E+00, 2.313402E+04 3.067639E+00, 2.319175E+04 2.782493E+00, 2.324948E+04 2.431035E+00, 2.330722E+04 *Parameter Table, Type="ABQ_EChemSET_Interface_PowerLoss", Label="ABQ_EChemSET_Interface_PowerLoss" ** , 1., 1. *Property Table, Type ="ABQ_EChemSET_dUdTEntropy_Tabular", Label="ABQ_EChemSET_dUdTEntropy_Tabular" ** , - Mastali 2018 Fig 6 (used LiC data) Need to define the unit of dU/dT ** [V/K] [-] 0.000, 273.15 0.000, 400.15 ** ********************************************************************************** ************* ----------------------------- ******************* *********************** ANODE ******************************** *material, name=matanode *DENSITY 2270 *CONDUCTIVITY 5 *SPECIFIC HEAT 1437 *electrical conductivity 1.0e7 *joule heat fraction 1.0 ********************************************************************************** **" ---------------- TABLE COLLECTION START ----------------" ** *Table Collection, Name = "EChemSET_loadTable_LiMetalInterf" *Parameter Table, Type="ABQ_EChem_LMB_ButlerVolmerInterf", Label="ABQ_EChem_LMB_ButlerVolmerInterf" ** k_a, k_c, alpha_a, alpha_c, 5.1e-4, 0.01, 0.6, 0.5, **--------C_e_ref,----------R_SEI,-SurfStressCoef, a_s, charge num ** [mol/m3], [Omega/m2], [-], ** 1000, 0.0, 0.0, 1.3569e5, 1.0 1000, 0.0, 0.0, 1.0, 1.0 *Property Table, Type="ABQ_EChem_LMB_CurrXchgDens_Tabular", Label="ABQ_EChem_LMB_CurrXchgDens_Tabular" **** I_0 , Temperature 640.6626, 273.15 640.6626, 313.15 *Property Table, Type="ABQ_EChem_LMB_OCPTabular", Label="ABQ_EChem_LMB_OCPTabular" **** , **** [V] [-] (Temperature) [K] 0.0, 273.15 0.0, 400.15 *Parameter Table, Type="ABQ_EChem_LMB_Interface_PowerLoss", Label="ABQ_EChem_LMB_Interface_PowerLoss" ** , 1., 1. *Property Table, Type ="ABQ_EChem_LMB_dUdTEntropy_Tabular", Label="ABQ_EChem_LMB_dUdTEntropy_Tabular" ** , - Mastali 2018 Fig 6 (used LiC data) Need to define the unit of dU/dT ** [V/K] [-] 0.000, 273.15 0.000, 400.15 ** ** Initial Conditions *INITIAL CONDITIONS, TYPE=TEMPERATURE NALL, 298.15 *INITIAL CONDITIONS, TYPE=SOLID ELECTRIC POTENTIAL nANODE, 0 nCATHODE, 4.0 *INITIAL CONDITIONS, TYPE=FLUID ELECTRIC POTENTIAL nCATHODE, 0 nSEPARATOR, 0 *INITIAL CONDITIONS, TYPE=ION CONCENTRATION nSEPARATOR, 1e4 *initial conditions, type=species concentration nCATHODE, 12000 *surface, type=element, name=bvsurf eanode, s2 *surface, type=element, name=load ecathode, s2 *surface, type=element, name=bviset ecathode, s1 *STEP, NAME=EQUILBRIUM, INC=250000000, UNSYMM=YES *COUPLED THERMAL-ELECTROCHEMICAL 1e-6, 1e-6, 1.0e-8, 10 ** *multiphysics load, type=surface, definition=Butler-Volmer bvsurf, qs, , "EChemSET_loadTable_LiMetalInterf" ** *MONITOR, NODE=SENSOR, DOF=9 ** *BOUNDARY, OP=NEW **NSET-----------,-DOF1,-DOF2,------VALUE, NGROUND , 9, 9, 0.0, ** *DSECURRENT, OP=NEW **SURFACE--------,---TYPE,------VALUE, LOAD , CS, 0.0 ** *BOUNDARY, OP=NEW **NSET-----------,-DOF1,-DOF2,------VALUE, NALL , 11, 11, 298.15 ** *OUTPUT, FIELD, freq=1 *node output epot, epote, nnce, nt, recur, rfl, rfle recure, rflce,nncs *element output hfl, mfle, ecd, ecde, conce, elecpote, elecpot, TEMP,concs *END STEP **** ----------------------------------------------------------------------------------------------------------------------- **** ----------------------------------------------------------------------------------------------------------------------- *STEP, NAME=discharge, INC=250000000, UNSYMM=YES *COUPLED THERMAL-ELECTROCHEMICAL 1e-6, 1.0e7, 1.0e-8, 10 ** *multiphysics load, type=surface, definition=Butler-Volmer bvsurf, qs, , "EChemSET_loadTable_LiMetalInterf" ** *MONITOR, NODE=SENSOR, DOF=9 ** *AMPLITUDE, NAME=AMP_CONST **-------TIME,------VALUE, 0.000e+0, 1.000, 1.000e+8, 1.000, ** *AMPLITUDE, NAME=AMP_CURRENT **-------TIME,------VALUE, 0.000e+0, 1.000, 2.000e+0, 1.000, 1.000e+8, 1.000, ** *AMPLITUDE, NAME=ABQ_ECHEMPET_CUTOFFDETECTIOND, DEFINITION=USER, VARIABLES=0, PROPERTIES=7 ** #01 ... Cutoff value (lower boundary) ** #02 ... cutoff value (upper boundary) ** #03 ... [optional] ignore the cutoff detection for first ## seconds. ** #04 ... Threshold charging voltage value to use smaller dt ** #05 ... smaller DT value to be used when voltage above threshold charging value ** #06 ... Threshold Discharging voltage value to use smaller dt ** #07 ... smaller DT value to be used when voltage below threshold Discharging value **-----LowerBound,-----UpperBound,--recur 3.0, 4.35, 0.075, 4.34,5,3.25,5 ** *BOUNDARY, OP=NEW, AMPLITUDE=ABQ_ECHEMPET_CUTOFFDETECTIOND **NSET-----------,-DOF1,-DOF2,------VALUE, NGROUND , 9, 9, 0.0, ** *DSECURRENT, OP=NEW, AMPLITUDE=AMP_CURRENT **SURFACE--------,---TYPE,------VALUE, **LOAD , CS, 18.2003494467094 LOAD , CS, -94.07e-3 ** *BOUNDARY, OP=NEW **NSET-----------,-DOF1,-DOF2,------VALUE, NALL , 11, 11, 298.15 ** *OUTPUT, HISTORY, FREQUENCY=1, SENSOR, NAME=VOLTAGECUTOFF *NODE OUTPUT, NSET=SENSOR EPOT ** ** ***OUTPUT, FIELD, freq=10 *OUTPUT, Field *node output epot, epote, nnce, nt, recur, rfl, rfle recure, rflce,nncs *element output hfl, mfle, ecd, ecde, conce, elecpote, elecpot, TEMP,concs *end step