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Improved lithium-ion battery cti file and Matlab example #637

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Jun 27, 2019
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Improved lithium-ion battery cti file and Matlab example #637

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e2d013b
Improved lithium-ion battery cti file and Matlab example
wbessler May 6, 2019
d2eb66c
Further improved Li-ion battery example
wbessler Jun 25, 2019
55d0216
Updating matlab Li ion battery sample.
decaluwe Jun 26, 2019
29de6c5
[Input] Fix CTI to YAML conversion of phases with no elements
speth Jun 26, 2019
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267 changes: 173 additions & 94 deletions data/inputs/lithium_ion_battery.cti
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Original file line number Diff line number Diff line change
@@ -1,21 +1,30 @@
#=====================================================================================
#==============================================================================
# Cantera input file for an LCO/graphite lithium-ion battery
#
# This file includes a full set of thermodynamic and kinetic parameters of a
# lithium-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 interfaces
#
# A MATLAB example using this file for simulating a discharge curve is
# samples/matlab/lithium_ion_battery.m
#
# 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
#=====================================================================================
# batteries in Cantera", under review at Electrochimica Acta.
#==============================================================================


#=====================================================================================
#==============================================================================
# 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
#------------------------------------------------------------------
# Thermodynamic data based on half-cell measurements by K. Kumaresan et al.,
# J. Electrochem. Soc. 155, A164-A171 (2008)
#------------------------------------------------------------------------------
BinarySolutionTabulatedThermo(
name = "anode",
elements = "Li C",
Expand Down Expand Up @@ -48,26 +57,11 @@ BinarySolutionTabulatedThermo(
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
#------------------------------------------------------------------
# Thermodynamic data based on half-cell measurements by K. Kumaresan et al.,
# J. Electrochem. Soc. 155, A164-A171 (2008)
#------------------------------------------------------------------------------
BinarySolutionTabulatedThermo(
name = "cathode",
elements = "Li Co O",
Expand Down Expand Up @@ -100,115 +94,200 @@ BinarySolutionTabulatedThermo(
-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')))

#------------------------------------------------------------------------------
# Carbonate based electrolyte
# Solvent: Ethylene carbonate:Propylene carbonate (1:1 v/v)
# Salt: 1M LiPF6
#------------------------------------------------------------------------------
IdealSolidSolution(
name = "electrolyte",
elements = "Li P F C H O E",
species = "C3H4O3[elyt] C4H6O3[elyt] Li+[elyt] PF6-[elyt]",
initial_state = state(mole_fractions = 'C3H4O3[elyt]:0.47901 C4H6O3[elyt]:0.37563 Li+[elyt]:0.07268 PF6-[elyt]:0.07268'),
standard_concentration = "unity")

#------------------------------------------------------------------
#------------------------------------------------------------------------------
# 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
#==============================================================================
#------------------------------------------------------------------------------
# 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 the
# BinarySolidSolutionTabulatedThermo class are used.
# Density of graphite: 2270 kg/m3 (W. M. Haynes et al, CRC Handbook of Chemistry
# and Physics, 94th edition, CRC press, Boca Raton, London, New York, 2013)
# (used to calculate species molar volume as molecular weight (MW)/density).
#------------------------------------------------------------------------------
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
name = "Li[anode]",
atoms = "Li:1 C:6",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (79.0070/2.270, 'cm3/mol')))

#------------------------------------------------------------------------------
# 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 species
# for this phase.
# Density of graphite: 2270 kg/m3 (W. M. Haynes et al, CRC Handbook of Chemistry
# and Physics, 94th edition, CRC press, Boca Raton, London, New York, 2013)
# (used to calculate species molar volume as molecular weight (MW)/density).
#------------------------------------------------------------------------------
species(
name = "V[anode]",
atoms = "C:6",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (72.0660/2.270, 'cm3/mol')))

#------------------------------------------------------------------------------
# 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 the
# BinarySolidSolutionTabulatedThermo 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).
#------------------------------------------------------------------------------
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')),
standardState = constantIncompressible(molarVolume = (97.8730/4.790, 'cm3/mol')))

#--------------------------------------------------------------------
# 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")
#------------------------------------------------------------------------------
# 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 species
# for 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).
#------------------------------------------------------------------------------
species(
name = "V[cathode]",
atoms = "Co:1 O:2",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (90.9320/4.790, 'cm3/mol')))

#------------------------------------------------------------------------------
# Ethylene carbonate, MW: 88.0630 g/mol
# Density of electrolyte: 1260 kg/m3 (used to calculate species molar volume
# as molecular weight (MW)/density)
# Molar enthalpy and entropy set to zero (dummy entries as this species does
# not participate in chemical reactions)
#------------------------------------------------------------------------------
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')))
thermo = const_cp(h0 =(0.0, 'J/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (88.0630/1.260, 'cm3/mol')))

#------------------------------------------------------------------------------
# Propylene carbonate, MW: 102.0898 g/mol
# Density of electrolyte: 1260.0 kg/m3 (used to calculate species molar volume
# as molecular weight (MW)/density)
# Molar enthalpy and entropy set to zero (dummy entries as this species does
# not participate in chemical reactions)
#------------------------------------------------------------------------------
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')))
thermo = const_cp(h0 =(0.0, 'J/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (102.0898/1.260, 'cm3/mol')))

#------------------------------------------------------------------------------
# Lithium ion, MW: 6.940455 g/mol
# Density of electrolyte: 1260.0 kg/m3 (used to calculate species molar volume
# as molecular weight (MW)/density)
# Molar enthalpy and entropy taken from Li+(aq) from P. Atkins "Physical
# Chemistry", Wiley-VCH (2006)
#------------------------------------------------------------------------------
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')))
thermo = const_cp(h0 = (-278.49, 'kJ/mol'), s0 = (13.4, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (6.940455/1.260, 'cm3/mol')))

#------------------------------------------------------------------------------
# Hexafluorophosphate ion, MW: 144.964745 g/mol
# Density of electrolyte: 1260.0 kg/m3 (used to calculate species molar volume
# as molecular weight (MW)/density)
# Molar enthalpy and entropy set to zero (dummy entries as this species does
# not participate in chemical reactions)
#------------------------------------------------------------------------------
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')))
thermo = const_cp(h0 = (0.0, 'J/mol'), s0 = (0.0, 'J/mol/K')),
standardState = constantIncompressible(molarVolume = (144.964745/1.260, 'cm3/mol')))

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

#------------------------------------------------------------------------------
# Dummy species (needed for defining the interfaces)
#------------------------------------------------------------------------------
species(
name = "(dummy)",
atoms = "",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')))

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

#--------------------------------------------------------------------
# Anode reaction
#--------------------------------------------------------------------
#==============================================================================
# Interfaces for electrochemical reactions
#==============================================================================
#------------------------------------------------------------------------------
# Graphite/electrolyte interface
# Species and site density are dummy entries (as we do not consider surface-
# adsorbed species)
#------------------------------------------------------------------------------
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")
species = "(dummy)",
site_density = (1.0e-2, 'mol/cm2'))


#--------------------------------------------------------------------
# Cathode reaction
#--------------------------------------------------------------------
#------------------------------------------------------------------------------
# LCO/electrolyte interface
# Species and site density are dummy entries (as we do not consider surface-
# adsorbed species)
#------------------------------------------------------------------------------
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
species = "(dummy)",
site_density = (1.0e-2, 'mol/cm2'))

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')))
#==============================================================================
# Electrochemical reactions
#
# We use Butler-Volmer kinetics by setting rate_coeff_type = "exchangecurrentdensity".
# The preexponential factors and activation energies are converted from
# Guo et al., J. Electrochem. Soc. 158, A122 (2011)
#==============================================================================

# Graphite/electrolyte interface
edge_reaction("Li+[elyt] + V[anode] + electron <=> Li[anode]", [2.028e4, 0.0, (20, 'kJ/mol')], rate_coeff_type = "exchangecurrentdensity", beta = 0.5,id="anode_reaction")

# LCO/electrolyte interface
edge_reaction("Li+[elyt] + V[cathode] + electron <=> Li[cathode]", [5.629e11, 0.0, (58, 'kJ/mol')], rate_coeff_type = "exchangecurrentdensity", beta = 0.5,id="cathode_reaction")

3 changes: 2 additions & 1 deletion interfaces/cython/cantera/cti2yaml.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1087,7 +1087,8 @@ def to_yaml(cls, representer, node):
def get_yaml(self, out):
out['name'] = self.name
out['thermo'] = self.thermo_model
out['elements'] = FlowList(self.elements.split())
if self.elements:
out['elements'] = FlowList(self.elements.split())

if len(self.species) == 1 and self.species[0][0] == 'species':
# all local species
Expand Down
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