*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 3,1.,1. , 3.29 4, 1., 0., 3.29 6, 0., 1., 3.29 7, 0., 0., 3.29 1, 1., 0., 2.97 2, 1., 1., 2.97 5, 0., 1., 2.97 8, 0., 0., 2.97 101, 1., 0., 2.97 102, 1., 1., 2.97 105, 0., 1., 2.97 108, 0., 0., 2.97 9, 1., 1., 1.47 10, 1., 0., 1.47 13, 0., 0., 1.47 16, 0., 1., 1.47 11, 1., 0., 0. 12, 1., 1., 0. 14, 0., 0., 0. 15, 0., 1., 0. 21, 0.5,0.5, 3.13 23, 0.5,0.5, 2.22 22, 0.5,0.5, 0.735 *nmap, nset=nall, type=scale, definition = coordinates 0, 0,0 0.7,0.1,1e-6 *Element, type=QEC3D4,elset=eall 1, 21, 3, 6, 4 2, 21, 7, 4, 6 3, 105, 21, 6, 7 4, 105, 21, 7, 108 5, 102, 3, 6, 21 6, 3, 21, 101, 4 7, 3, 102, 101, 21 8, 21, 101, 108, 105 9, 4, 108, 7, 21 10, 105, 6, 21, 102 11, 21, 102, 101, 105 12, 101, 108, 4, 21 13, 16, 15, 22, 13 14, 14, 13, 10, 22 15, 13, 15, 22, 14 16, 22, 13, 10, 16 17, 16, 12, 9, 22 18, 22, 9, 16, 10 19, 22, 15, 16, 12 20, 14, 22, 10, 11 21, 15, 22, 14, 11 22, 12, 11, 9, 22 23, 11, 9, 22, 10 24, 12, 22, 15, 11 25, 16, 8, 23, 5 26, 5, 8, 23, 1 27, 2, 23, 9, 10 28, 5, 1, 23, 2 29, 5, 2, 23, 9 30, 1, 23, 2, 10 31, 10, 13, 1, 23 32, 23, 10, 13, 16 33, 9, 23, 16, 10 34, 16, 13, 23, 8 35, 1, 13, 8, 23 36, 5, 9, 23, 16 *System *Elset, elset=ecathode, generate 1, 12, 1 *Elset, elset=eseparator, generate 25, 36, 1 *Elset, elset=eanode, generate 13, 24, 1 *nset, nset=nseparator, elset=eseparator *nset, nset=nanode, elset=eanode *nset, nset=ncathode, elset=ecathode *Nset, nset=sensor 4, *nset,nset=nground 11,12,14,15 *Elset, elset=_anode_top_S3 16, 18 *Surface, type=ELEMENT, name=bvsurf _anode_top_S3, S3 *Elset, elset=_cathode_bot_S3 8, 11 *Surface, type=ELEMENT, name=tiecathode _cathode_bot_S3, S3 *Elset, elset=_load_S3 1, 2 *Surface, type=ELEMENT, name=load _load_S3, S3 *Elset, elset=_separator_top_S2 26, 28 *Surface, type=ELEMENT, name=tiesep _separator_top_S2, S2 *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 *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