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LiAir.cti
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LiAir.cti
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#----------------------------------------------------------------------
# Graphite Anode for Li-ion battery simulations
# S. DeCaluwe, Colorado School of Mines
# 11-05-2014
#----------------------------------------------------------------------
units(length = "m", time = "s", quantity = "kmol", act_energy = "kJ/mol")
#ideal_gas(name = "air2",
# elements = " O N Ar ",
# species = """ O O2 N NO NO2 N2O N2 AR """,
# transport = "Mix",
# initial_state = state(temperature = 300.0,
# pressure = OneAtm,
# mole_fractions = 'O2:0.21, N2:0.78, AR:0.01') )
ideal_gas(name = "air",
elements = " O ",
species = """ O2 """,
transport = "Mix",
initial_state = state(temperature = 298.15,
pressure = OneAtm,
mole_fractions = 'O2:1.0') )
metal(name = "graphite",
elements = " E ",
species = """ electron """,
density = (2260, 'kg/m3'),
initial_state = state(temperature = 298.15,mole_fractions = 'electron:1.0' ))
incompressible_solid(name = "electrolyte",
elements = " C H O Li E F P ",
species = " O2(e) Li+(e) PF6-(e) EC(e) EMC(e) ",
density = (1208.2, 'kg/m3'),
initial_state = state(mole_fractions = 'Li+(e):7.8730103237e-2, PF6-(e):7.8730103237e-2, O2(e):1.2768889032e-4, EC(e):2.8328131770e-1, EMC(e):5.5913078694e-1'))
incompressible_solid(name = "Li2O2",
elements = " Li O ",
species = " Li2O2(b) (dummy) ",
density = (2140, 'kg/m3'),
initial_state = state( mole_fractions = 'Li2O2(b):1.0'))
ideal_interface(
name = "cathode_surf",
elements = " ",
species = " (dummy) ",
reactions = "cathode-*",
site_density = (2.50e-5,'mol/cm2'),
phases = "electrolyte Li2O2 graphite"
)
ideal_interface(name = "air_elyte",
elements = " ",
species = " (dummy) ",
site_density = (2.50e-5,'mol/cm2'),
reactions = "air_int-*",
phases = " air electrolyte ")
metal(name="Lithium",
elements = "Li E",
species = "Li electron",
density = (534.0, 'kg/m3'))
metal(
name = "conductor",
elements = "E",
species = "electron",
density = (2260,'kg/m3'),
initial_state = state( mole_fractions = 'electron:1.0' ))
ideal_interface(
name = "Li_surface",
elements = " ",
species = "(dummy)",
reactions = "lithium-*",
site_density = (2.50e-6,'mol/cm2'),
phases = "Lithium electrolyte"
)
#-----------------------------------------------------------------------------
# Species data
#
#-----------------------------------------------------------------------------
species(name = "O",
atoms = " O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03,
6.643063960E-06, -6.128066240E-09, 2.112659710E-12,
2.912225920E+04, 2.051933460E+00] ),
NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05,
4.194845890E-08, -1.001777990E-11, 1.228336910E-15,
2.921757910E+04, 4.784338640E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 2.75,
well_depth = 80.00),
note = "L 1/90"
)
species(name = "O2",
atoms = " O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03,
9.847302010E-06, -9.681295090E-09, 3.243728370E-12,
-1.063943560E+03, 3.657675730E+00] ),
NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03,
-7.579666690E-07, 2.094705550E-10, -2.167177940E-14,
-1.088457720E+03, 5.453231290E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.46,
well_depth = 107.40,
polar = 1.60,
rot_relax = 3.80),
note = "TPIS89"
)
species(name = "N",
atoms = " N:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
5.610463700E+04, 4.193908700E+00] ),
NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04,
-1.190236900E-07, 3.022624500E-11, -2.036098200E-15,
5.613377300E+04, 4.649609600E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 3.30,
well_depth = 71.40),
note = "L 6/88"
)
species(name = "NO",
atoms = " N:1 O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03,
1.104102200E-05, -9.336135400E-09, 2.803577000E-12,
9.844623000E+03, 2.280846400E+00] ),
NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03,
-4.291704800E-07, 6.945766900E-11, -4.033609900E-15,
9.920974600E+03, 6.369302700E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.62,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00),
note = "RUS 78"
)
species(name = "NO2",
atoms = " N:1 O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03,
1.665781200E-05, -2.047542600E-08, 7.835056400E-12,
2.896617900E+03, 6.311991700E+00] ),
NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03,
-8.280690600E-07, 1.574751000E-10, -1.051089500E-14,
2.316498300E+03, -1.174169500E-01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.50,
well_depth = 200.00,
rot_relax = 1.00),
note = "L 7/88"
)
species(name = "N2O",
atoms = " N:2 O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02,
-1.367131900E-05, 9.681980600E-09, -2.930718200E-12,
8.741774400E+03, 1.075799200E+01] ),
NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03,
-9.585087400E-07, 1.600071200E-10, -9.775230300E-15,
8.073404800E+03, -2.201720700E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00),
note = "L 7/88"
)
species(name = "N2",
atoms = " N:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03,
-3.963222000E-06, 5.641515000E-09, -2.444854000E-12,
-1.020899900E+03, 3.950372000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03,
-5.684760000E-07, 1.009703800E-10, -6.753351000E-15,
-9.227977000E+02, 5.980528000E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.62,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00),
note = "121286"
)
species(name = "AR",
atoms = " Ar:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366000000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366000000E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 3.33,
well_depth = 136.50),
note = "120186"
)
species( name = "electron", atoms = "E:1",
thermo = const_cp(h0 = (0.0, 'kcal/mol'), s0 = (0.0, 'J/mol/K')))
#species( name = "solvent", atoms = " ",
# thermo = const_cp(h0 = (0.0, 'kcal/mol')))
species( name = "(dummy)", atoms = "", thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')))
#species( name = "C6",
# atoms = " C:6 ",
# thermo = const_cp(h0 = (0.0, 'kcal/mol')))
species(
name = "EC(e)",
atoms = "C:3, H:4, O:3",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')))
species(
name = "EMC(e)",
atoms = "C:4, H:8, O:3",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')))
species(
name = "O2(e)",
atoms = "O:2",
thermo = const_cp(h0 = (0.00177285, 'kJ/mol'), s0 = (143.5777069, 'J/mol/K')))
species(
name = "Li+(e)",
atoms = "Li:1, E:-1",
thermo = const_cp(h0 = (0.0,'kJ/mol'), s0 = (0.0, 'J/mol/K')))
species(
name = "PF6-(e)",
atoms = "P:1, F:6, E:1",
thermo = const_cp(h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')))
#species( name = "C(s)", atoms = "C:1",
# thermo = const_cp(h0 = (0.0, 'kcal/mol')))
#species( name = "Li2O2(s)", atoms = " C:1 Li:2 O:2 ",
# thermo = const_cp(h0 = (-643998.23, 'J/mol')))
species(
name = "Li2O2(b)",
atoms = "Li:2, O:2",
thermo = const_cp(h0 = (-643.998227, 'kJ/mol'), s0 = (0.0, 'J/mol/K')))
species(
name = "Li",
atoms = "Li:1",
thermo = const_cp(cp0 = (0.0, 'J/mol/K'), h0 = (0.0, 'kJ/mol'), s0 = (0.0, 'J/mol/K')))
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
#surface_reaction("LiC6 <=> Li(e) + C6", [1.74e-5, 0.0, 0.0], id="int-1")
edge_reaction("2 Li+(e) + O2(e) + 2 electron <=> Li2O2(b)", [9.229881810E+67, 0.0, (1e-6, 'kJ/mol')], beta = 0.5, id="cathode-1")
surface_reaction(" O2 <=> O2(e) ", [2.95e-2, 0.0, (0, 'kJ/mol')], id="air_int-1")#[1e21, 0.0, 0.0], id="air_int-1") #
edge_reaction("Li <=> Li+(e) + electron", [1.3059e-7, 0.0, (1e-6, 'kJ/mol')], beta = 0.5, id="lithium-1")
#9.229881810E+37