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BinarySolutionTabulatedThermo Class #563

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Feb 21, 2019
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BinarySolutionTabulatedThermo Class #563

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7c6ee18
Add BinarySolutionTabulatedThermo class
Sep 14, 2018
b85b0a7
Add tests for BinarySolutionTabulatedThermo class
benjaminkee Sep 27, 2018
87235d9
Add MATLAB example files for BinarySolutionTabulatedThermo class
Nov 9, 2018
3dfc3da
Fix IdealMolalSolution::standardConcentration
decaluwe Nov 18, 2018
aa5b76c
Add description for BinarySolidSolutionTabulatedThermo class
decaluwe Nov 18, 2018
84ce4ea
Updates to BinarySolutionTabulatedThermo and test file.
decaluwe Feb 6, 2019
7312ad2
Updating keyword order in ctml_writer.py species::__init__
decaluwe Feb 6, 2019
e040148
Fixing unit conversion of tabulated data in BinarySolutionTabulatedTh…
decaluwe Feb 8, 2019
8b22c06
Updates to `ctml_writer.py` associated with `BinarySolutionTabulatedT…
decaluwe Feb 13, 2019
0f570d5
Fixing return type of `BinarySolutionTabulatedThermo::interp`
decaluwe Feb 13, 2019
c6ff80e
Fixing BinarySolutionTabulatedThermo::_updateThermo
decaluwe Feb 18, 2019
6a5855f
Updates to samples/matlab/lithium_ion_battery.m
decaluwe Feb 19, 2019
7dcec61
[Thermo] Always initialize BinarySolutionTabulatedThermo member varia…
speth Feb 20, 2019
46c4877
[Thermo] Fix calculation of initial density of IdealSolidSolnPhase
speth Feb 21, 2019
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214 changes: 214 additions & 0 deletions data/inputs/lithium_ion_battery.cti
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Original file line number Diff line number Diff line change
@@ -0,0 +1,214 @@
#=====================================================================================
# Cantera input file for an LCO/graphite lithium-ion battery
# Reference:
# M. Mayur, S. DeCaluwe, B. L. Kee, W. G. Bessler, "Modeling
# thermodynamics and kinetics of intercalation phases for lithium-ion
# batteries in Cantera", Computer Physics Communications
#=====================================================================================


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

#------------------------------------------------------------------
# Graphite (anode)
# Thermodynamic data based on half-cell measurements by K. Kumaresan et al., J. Electrochem. Soc. 155, A164-A171 (2008)
# Density: 5031.67 kg/m3 - used to calculate species molar volume as molecular weight (MW)/density
#------------------------------------------------------------------
BinarySolutionTabulatedThermo(
name = "anode",
elements = "Li C",
species = "Li[anode] V[anode]",
standard_concentration = "unity",
tabulated_species = "Li[anode]",
tabulated_thermo = table(
moleFraction = ([5.75000E-03, 1.77591E-02, 2.97682E-02, 4.17773E-02, 5.37864E-02, 6.57954E-02, 7.78045E-02, 8.98136E-02, 1.01823E-01, 1.13832E-01,
1.25841E-01, 1.37850E-01, 1.49859E-01, 1.61868E-01, 1.73877E-01, 1.85886E-01, 1.97896E-01, 2.09904E-01, 2.21914E-01, 2.33923E-01,
2.45932E-01, 2.57941E-01, 2.69950E-01, 2.81959E-01, 2.93968E-01, 3.05977E-01, 3.17986E-01, 3.29995E-01, 3.42004E-01, 3.54014E-01,
3.66023E-01, 3.78032E-01, 3.90041E-01, 4.02050E-01, 4.14059E-01, 4.26068E-01, 4.38077E-01, 4.50086E-01, 4.62095E-01, 4.74104E-01,
4.86114E-01, 4.98123E-01, 5.10132E-01, 5.22141E-01, 5.34150E-01, 5.46159E-01, 5.58168E-01, 5.70177E-01, 5.82186E-01, 5.94195E-01,
6.06205E-01, 6.18214E-01, 6.30223E-01, 6.42232E-01, 6.54241E-01, 6.66250E-01, 6.78259E-01, 6.90268E-01, 7.02277E-01, 7.14286E-01,
7.26295E-01, 7.38305E-01, 7.50314E-01, 7.62323E-01, 7.74332E-01, 7.86341E-01, 7.98350E-01],
"1"),
enthalpy = ([-6.40692E+04, -3.78794E+04, -1.99748E+04, -1.10478E+04, -7.04973E+03, -7.13749E+03, -8.79728E+03, -9.93655E+03, -1.03060E+04, -1.00679E+04,
-9.69664E+03, -9.31556E+03, -8.90503E+03, -8.57057E+03, -8.38117E+03, -8.31928E+03, -8.31453E+03, -8.32977E+03, -8.33292E+03, -8.32931E+03,
-8.31339E+03, -8.21331E+03, -8.08920E+03, -8.00131E+03, -7.92294E+03, -7.81543E+03, -7.77498E+03, -7.79440E+03, -7.78804E+03, -7.73218E+03,
-7.69063E+03, -7.69630E+03, -7.63241E+03, -7.41910E+03, -7.06828E+03, -6.64544E+03, -6.17193E+03, -5.67055E+03, -5.14299E+03, -4.55704E+03,
-3.94568E+03, -3.35408E+03, -2.87825E+03, -2.57690E+03, -2.43468E+03, -2.33952E+03, -2.23218E+03, -2.11482E+03, -2.03976E+03, -2.01990E+03,
-2.01329E+03, -1.97991E+03, -1.92686E+03, -1.86602E+03, -1.81419E+03, -1.77693E+03, -1.74908E+03, -1.71494E+03, -1.67287E+03, -1.63685E+03,
-1.59649E+03, -1.52295E+03, -1.39033E+03, -1.11524E+03, -5.34643E+02, 3.73854E+02, 1.60442E+03],
"J/mol"),
entropy = ([3.05724E+01, 4.04307E+01, 4.75718E+01, 5.25690E+01, 5.10953E+01, 4.43414E+01, 3.71575E+01, 3.23216E+01, 2.91586E+01, 2.70081E+01,
2.53501E+01, 2.40845E+01, 2.30042E+01, 2.19373E+01, 2.07212E+01, 1.93057E+01, 1.77319E+01, 1.61153E+01, 1.46399E+01, 1.34767E+01,
1.27000E+01, 1.23377E+01, 1.22815E+01, 1.23700E+01, 1.24863E+01, 1.26368E+01, 1.26925E+01, 1.26250E+01, 1.24861E+01, 1.23294E+01,
1.21865E+01, 1.20723E+01, 1.21228E+01, 1.24383E+01, 1.30288E+01, 1.37342E+01, 1.44460E+01, 1.50813E+01, 1.56180E+01, 1.62213E+01,
1.70474E+01, 1.80584E+01, 1.88377E+01, 1.92094E+01, 1.92957E+01, 1.93172E+01, 1.93033E+01, 1.92971E+01, 1.92977E+01, 1.92978E+01,
1.92980E+01, 1.92978E+01, 1.92945E+01, 1.92899E+01, 1.92877E+01, 1.92882E+01, 1.92882E+01, 1.92882E+01, 1.92882E+01, 1.92882E+01,
1.92885E+01, 1.92876E+01, 1.92837E+01, 1.92769E+01, 1.92850E+01, 1.93100E+01, 1.93514E+01],
"J/mol/K")))

# Lithium intercalated in graphite, MW: 79.0070 g/mol
species(
name = "Li[anode]",
atoms = "Li:1 C:6",
thermo = const_cp(h0 = (0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')), # these are dummy entries because the values are taken from the table
standardState = constantIncompressible(molarVolume = (79.0070/5.0317, 'cm3/gmol')))

# Vacancy in graphite, MW: 72.0660 g/mol. Note this species includes the carbon host matrix.
species(
name = "V[anode]",
atoms = "C:6",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')), # values are set to 0 because this is the reference species for this phase
standardState = constantIncompressible(molarVolume = (72.0660/5.0317, 'cm3/gmol')))


#------------------------------------------------------------------
# Lithium cobalt oxide (cathode)
# Thermodynamic data based on half-cell measurements by K. Kumaresan et al., J. Electrochem. Soc. 155, A164-A171 (2008)
# Density: 2292 kg/m3 - used to calculate species molar volume as molecular weight (MW)/density
#------------------------------------------------------------------
BinarySolutionTabulatedThermo(
name = "cathode",
elements = "Li Co O",
species = "Li[cathode] V[cathode]",
standard_concentration = "unity",
tabulated_species = "Li[cathode]",
tabulated_thermo = table(
moleFraction = ([4.59630E-01, 4.67368E-01, 4.75105E-01, 4.82843E-01, 4.90581E-01, 4.98318E-01, 5.06056E-01, 5.13794E-01, 5.21531E-01, 5.29269E-01,
5.37007E-01, 5.44744E-01, 5.52482E-01, 5.60219E-01, 5.67957E-01, 5.75695E-01, 5.83432E-01, 5.91170E-01, 5.98908E-01, 6.06645E-01,
6.14383E-01, 6.22121E-01, 6.29858E-01, 6.37596E-01, 6.45334E-01, 6.53071E-01, 6.60809E-01, 6.68547E-01, 6.76284E-01, 6.84022E-01,
6.91759E-01, 6.99497E-01, 7.07235E-01, 7.14972E-01, 7.22710E-01, 7.30448E-01, 7.38185E-01, 7.45923E-01, 7.53661E-01, 7.61398E-01,
7.69136E-01, 7.76873E-01, 7.84611E-01, 7.92349E-01, 8.00087E-01, 8.07824E-01, 8.15562E-01, 8.23299E-01, 8.31037E-01, 8.38775E-01,
8.46512E-01, 8.54250E-01, 8.61988E-01, 8.69725E-01, 8.77463E-01, 8.85201E-01, 8.92938E-01, 9.00676E-01, 9.08413E-01, 9.16151E-01,
9.23889E-01, 9.31627E-01, 9.39364E-01, 9.47102E-01, 9.54839E-01, 9.62577E-01, 9.70315E-01, 9.78052E-01, 9.85790E-01],
"1"),
enthalpy = ([-4.16188E+05, -4.14839E+05, -4.12629E+05, -4.09620E+05, -4.05334E+05, -3.99420E+05, -3.92499E+05, -3.85940E+05, -3.81474E+05, -3.80290E+05,
-3.81445E+05, -3.83295E+05, -3.85062E+05, -3.86633E+05, -3.87928E+05, -3.88837E+05, -3.89240E+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, -3.86960E+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, -3.89000E+05, -3.89414E+05,
-3.89735E+05, -3.90005E+05, -3.90317E+05, -3.90632E+05, -3.90865E+05, -3.91100E+05, -3.91453E+05, -3.91742E+05, -3.91833E+05, -3.91858E+05,
-3.91910E+05, -3.91798E+05, -3.91470E+05, -3.91005E+05, -3.90261E+05, -3.89181E+05, -3.85506E+05, -3.73450E+05, -3.53926E+05],
"J/mol"),
entropy = ([-2.52348E+01, -2.54629E+01, -2.26068E+01, -1.68899E+01, -6.74549E+00, 9.76522E+00, 3.08711E+01, 4.98756E+01, 5.85766E+01, 5.46784E+01,
4.40727E+01, 3.30834E+01, 2.37109E+01, 1.61658E+01, 1.02408E+01, 5.75684E+00, 2.19969E+00, -6.93265E-01, -3.40166E+00, -6.03548E+00,
-8.45666E+00, -1.03459E+01, -1.18860E+01, -1.35610E+01, -1.53331E+01, -1.68255E+01, -1.81219E+01, -1.95052E+01, -2.07093E+01, -2.16274E+01,
-2.25743E+01, -2.38272E+01, -2.52029E+01, -2.65835E+01, -2.77164E+01, -2.86064E+01, -2.96044E+01, -3.09551E+01, -3.21990E+01, -3.31284E+01,
-3.40633E+01, -3.53177E+01, -3.66599E+01, -3.76439E+01, -3.85616E+01, -3.96433E+01, -4.06506E+01, -4.15566E+01, -4.27485E+01, -4.41419E+01,
-4.52082E+01, -4.61154E+01, -4.71614E+01, -4.82305E+01, -4.89739E+01, -4.96529E+01, -5.06905E+01, -5.18080E+01, -5.26580E+01, -5.32766E+01,
-5.39817E+01, -5.45468E+01, -5.48125E+01, -5.51520E+01, -5.54526E+01, -5.52961E+01, -5.50219E+01, -5.46653E+01, -5.42305E+01],
"J/mol/K")))

# Lithium cobalt oxide, MW: 97.8730 g/mol
species(
name = "Li[cathode]",
atoms = "Li:1 Co:1 O:2",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')), # these are dummy entries because the values are taken from the table
standardState = constantIncompressible(molarVolume = (97.8730/2.292, 'cm3/gmol')))

# Vacancy in the cobalt oxide, MW: 90.9320 g/mol. Note this species includes the host matrix.
species(
name = "V[cathode]",
atoms = "Co:1 O:2",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')), # values are set to 0 because this is the reference species for this phase
standardState = constantIncompressible(molarVolume = (90.9320/2.292, 'cm3/gmol')))


#------------------------------------------------------------------
# Electron conductor
#------------------------------------------------------------------
metal(
name = "electron",
elements = "E",
species = "electron",
density = (1.0, 'kg/m3'), # dummy entry
initial_state = state( mole_fractions = "electron:1.0"))

# Electron, MW: 0.000545 g/mol
species(
name = "electron",
atoms = "E:1",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K'))) # dummy entries because chemical potential is set to zero for a "metal" phase



#--------------------------------------------------------------------
# Carbonate based electrolyte
# Solvent: Ethylene carbonate:Propylene carbonate (1:1 v/v)
# Salt: 1M LiPF6
# Density: 1260.0 kg/m3 - used to calculate species molar volume as molecular weight (MW)/density
#--------------------------------------------------------------------
IdealSolidSolution(
name = "electrolyte",
elements = "Li P F C H O E",
species = "C3H4O3[elyt] C4H6O3[elyt] Li+[elyt] PF6-[elyt]",
initial_state = state(pressure = OneAtm, mole_fractions = 'C3H4O3[elyt]:0.47901 C4H6O3[elyt]:0.37563 Li+[elyt]:0.07268 PF6-[elyt]:0.07268'),
standard_concentration = "unity")

# Ethylene carbonate, MW: 88.0630 g/mol
species(
name = "C3H4O3[elyt]",
atoms = "C:3 H:4 O:3",
thermo = const_cp(h0 =(0.0, 'J/mol'), s0 = (0.0, 'J/mol/K')), # Dummy entries as this species does not participate in chemical reactions
standardState = constantIncompressible(molarVolume = (88.0630/1.260, 'cm3/gmol')))

# Propylene carbonate, MW: 102.0898 g/mol
species(
name = "C4H6O3[elyt]",
atoms = "C:4 H:6 O:3",
thermo = const_cp(h0 =(0.0, 'J/mol'), s0 = (0.0, 'J/mol/K')), # Dummy entries as this species does not participate in chemical reactions
standardState = constantIncompressible(molarVolume = (102.0898/1.260, 'cm3/gmol')))

# Lithium ion, MW: 6.940455 g/mol
species(
name = "Li+[elyt]",
atoms = "Li:1 E:-1",
thermo = const_cp(h0 = (-278.49, 'kJ/mol'), s0 = (13.4, 'J/mol/K')), # Li+(aq) from P. Atkins "Physical Chemistry", Wiley-VCH (2006)
standardState = constantIncompressible(molarVolume = (6.940455/1.260, 'cm3/gmol')))

# Hexafluorophosphate ion, MW: 144.964745 g/mol
species(
name = "PF6-[elyt]",
atoms = "P:1 F:6 E:1",
thermo = const_cp(h0 = (0.0, 'J/mol'), s0 = (0.0, 'J/mol/K')), # Dummy entries as this species does not participate in chemical reactions
standardState = constantIncompressible(molarVolume = (144.964745/1.260, 'cm3/gmol')))



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

#--------------------------------------------------------------------
# Anode reaction
#--------------------------------------------------------------------
ideal_interface(
name = "edge_anode_electrolyte",
phases = "anode electron electrolyte",
reactions = "anode_*",
elements = "Li E C",
species = "(dummy)", # dummy entry for global kinetics
site_density = (1.0e-2, 'mol/cm2')) # dummy entry for global kinetics

edge_reaction("Li[anode] <=> Li+[elyt] + V[anode] + electron", [4, 0.0, (0, 'kJ/mol')], rate_coeff_type = "exchangecurrentdensity", beta = 0.5,id="anode_reaction")


#--------------------------------------------------------------------
# Cathode reaction
#--------------------------------------------------------------------
ideal_interface(
name = "edge_cathode_electrolyte",
phases = "cathode electron electrolyte",
reactions = "cathode_*",
elements = "Li E Co O",
species = "(dummy)", # dummy entry for global kinetics
site_density = (1.0e-2, 'mol/cm2')) # dummy entry for global kinetics

edge_reaction("Li+[elyt] + V[cathode] + electron <=> Li[cathode]", [100, 0.0, (0, 'kJ/mol')], rate_coeff_type = "exchangecurrentdensity", beta = 0.5,id="cathode_reaction")

# Dummy species
species(
name = "(dummy)",
atoms = "",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')))
2 changes: 1 addition & 1 deletion include/cantera/base/utilities.h
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Original file line number Diff line number Diff line change
Expand Up @@ -397,7 +397,7 @@ inline void scatter_mult(InputIter mult_begin, InputIter mult_end,
* The template arguments are: template<class InputIter>
*
* A small number (1.0E-20) is added before taking the log. This templated
* class does the indicated sun. The template must be an iterator.
* class does the indicated sum. The template must be an iterator.
*
* @param begin Iterator pointing to the beginning, belonging to the
* iterator class InputIter.
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