Kuzmina3.yml

descriptions: |-
  Sulfur Cathode for Li-ion battery simulations
    S. DeCaluwe, Colorado School of Mines
    01-29-2015
    Adopted from Hofmann, Fronczek, and Bessler,
    J. Power Sources, 2014.

    Modified by D. Korff, Colorado School of Mines
    06-12-2019

    units(length = "cm", time = "s", quantity = "mol", act_energy = "J/mol")

phases:
- name: sulfur
  thermo: fixed-stoichiometry
  species: [S8(s)]
  density: 2.07e3 kg/m^3
  state:
    T: 300.0
    P: 1 atm

- name: lithium
  thermo: fixed-stoichiometry
  species: [Li(s)]
  density: 0.534 g/cm^3
  state:
    T: 300.0
    P: 1 atm

- name: lithium_sulfide
  thermo: fixed-stoichiometry
  species: [Li2S(s)]
  density: 1640 kg/m^3
  state:
    T: 300.0
    P: 1 atm

- name: carbon
  thermo: fixed-stoichiometry
  species: [C6]
  density: 2.26e3 kg/m^3
  state:
    T: 300.0
    P: 1 atm

- name: electron
  thermo: electron-cloud
  elements: [E]
  species: [electron]
  state:
    T: 300.0
    P: 1 atm
    X: {electron: 1.0}
  density: 2260 kg/m^3

- name: sulfur_surf
  thermo: ideal-surface
  species: [(surf)]
  kinetics: surface
  reactions: [sulfur-elyte-reactions]
  state:
    T: 300.0
    P: 1 atm

- name: carbon_surf
  thermo: ideal-surface
  species: [(surf)]
  kinetics: surface
  reactions: [carbon-elyte-reactions]
  state:
    T: 300.0
    P: 1 atm
  site-density: 3.48e-2

- name: lithium_sulfide_surf
  thermo: ideal-surface
  species: [(surf)]
  kinetics: surface
  reactions: none
  state:
    T: 300.0
    P: 1 atm
  site-density: 3.48e-2

- name: lithium_surf
  thermo: ideal-surface
  species: [(surf)]
  kinetics: surface
  reactions: [anode-elyte-reactions]
  state:
    T: 300.0
    P: 1 atm
  site-density: 3.48e-2

- name: tpb
  thermo: edge
  species: [(edge)]
  kinetics: edge
  reactions: [cathode-edge-reactions]
  state:
    T: 300.0
    P: 1 atm
  site-density: 3.48e-2

- name: electrolyte
  thermo: ideal-condensed
  elements: [Li, C, F, N, H, O, E, S]
  species: [TEGDME(e), Li+(e), TFSI-(e), S8(e), Li2S8(e), Li2S6(e), Li2S4(e),
            Li2S3(e), Li2S2(e)]
  state:
    T: 300.0
    P: 1 atm
    X: {TEGDME(e): 0.66, Li+(e): 0.17, TFSI-(e): 0.17, Li2S8(e): 0.0,
      Li2S6(e): 0.0, Li2S4(e): 0.0, Li2S3(e): 0.0, Li2S2(e): 0.0}
  standard-concentration-basis: unity


species:
- name: Li(s)
  composition: {Li: 1}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 29.1 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 12.998 cm^3/mol

- name: electron
  composition: {E: 1}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K

- name: C6
  composition: {C: 6}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 31.747 cm^3/mol

- name: Li+(e)
  composition: {Li: 1, E: -1}
  thermo:
    model: constant-cp
    h0: -278 kJ/mol
    s0: 13.4 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 5.51 cm^3/mol

- name: TFSI-(e)
  composition: {C: 2, F: 6, S: 2, O: 4, N: 1, E: 1}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 147.4 cm^3/mol

- name: TEGDME(e)
  composition: {C: 10, H: 22, O: 5}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 220.1 cm^3/mol

- name: S8(s)
  composition: {S: 8}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 123.90338 cm^3/mol

- name: S8(e)
  composition: {S: 8}
  thermo:
    model: constant-cp
    h0: 16.1 kJ/mol
    s0: 0.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 123.90338 cm^3/mol

- name: Li2S8(e)
  composition: {Li: 2, S: 8}
  thermo:
    model: constant-cp
    h0: -1040.9 kJ/mol
    s0: -142.5 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 86.156 cm^3/mol

- name: Li2S6(e)
  composition: {Li: 2, S: 6}
  thermo:
    model: constant-cp
    h0: -1032.7 kJ/mol
    s0: -117 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 78.703 cm^3/mol

- name: Li2S4(e)
  composition: {Li: 2, S: 4}
  thermo:
    model: constant-cp
    h0: -1030.5 kJ/mol
    s0: -95.8 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 67.581 cm^3/mol

- name: Li2S3(e)
  composition: {Li: 2, S: 3}
  thermo:
    model: constant-cp
    h0: -1103.3 kJ/mol
    s0: -93.8 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 59.678 cm^3/mol

- name: Li2S2(e)
  composition: {Li: 2, S: 2}
  thermo:
    model: constant-cp
    h0: -1034.2 kJ/mol
    s0: -85.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 49.197 cm^3/mol

- name: Li2S(s)
  composition: {Li: 2, S: 1}
  thermo:
    model: constant-cp
    h0: -929.1 kJ/mol
    s0: -81.0 J/mol/K
  equation-of-state:
    model: constant-volume
    molar-volume: 27.5 cm^3/mol

- name: (surf)
  composition: {}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K

- name: (edge)
  composition: {}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K

anode-elyte-reactions:
- equation: Li(s) <=> Li+(e) + electron
  id: anode_faradaic_reaction
  rate-constant: {A: 1e3, b: 0.0, Ea: 0.0}
  beta: 0.5

sulfur-elyte-reactions:
- equation: S8(s) <=> S8(e)
  id: sulfur_dissolution
  rate-constant: {A: 1.0e-4, b: 0.0, Ea: 0.0}

carbon-elyte-reactions:
- equation: S8(e) + 2 Li+(e) + 2 electron <=> Li2S8(e)
  id: sulfur_reduction_1
  rate-constant: {A: 1e13, b: 0.0, Ea: 0.0}
  beta: 0.5

- equation: Li2S8(e) + 2 Li+(e) + 2 electron <=> Li2S6(e) + Li2S2(e)
  id: sulfur_reduction_2
  rate-constant: {A: 2e11, b: 0.0, Ea: 0.0}
  beta: 0.5

- equation: Li2S6(e) + 2 Li+(e) + 2 electron <=> Li2S4(e) + Li2S2(e)
  id: sulfur_reduction_3
  rate-constant: {A: 5e7, b: 0.0, Ea: 0.0}
  beta: 0.5

- equation: Li2S8(e) + 2 Li+(e) + 2 electron <=> 2 Li2S4(e)
  id: sulfur_reduction_4
  rate-constant: {A: 1e7, b: 0.0, Ea: 0.0}
  beta: 0.5

cathode-edge-reactions:
- equation: Li2S4(e) + 2 Li+(e) + 2 electron <=> Li2S3(e) + Li2S(s)
  id: sulfur_reduction_5
  rate-constant: {A: 1e7, b: 0.0, Ea: 0.0}
  beta: 0.5

- equation: Li2S3(e) + 2 Li+(e) + 2 electron <=> Li2S2(e) + Li2S(s)
  id: sulfur_reduction_6
  rate-constant: {A: 1e7, b: 0.0, Ea: 0.0}
  beta: 0.5

- equation: Li2S2(e) + 2 Li+(e) + 2 electron <=> 2 Li2S(s)
  id: sulfur_reduction_7
  rate-constant: {A: 1e3, b: 0.0, Ea: 0.0}
  beta: 0.5