-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy pathsei_input.yaml
330 lines (301 loc) · 9.56 KB
/
sei_input.yaml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
description: |-
sei_input.yaml
units: {length: m, time: s, quantity: mol, energy: kJ}
# -----------------------------------------------------
# PHASE DECLARATIONS
# -----------------------------------------------------
phases:
# ----- bulk phases -----#
# Non-intercalating anode
- name: anode
thermo: electron-cloud
species: ['electron']
density: 1925 kg/cm^3
state:
T: 300.0 K
P: 1 atm
# Electron conducting phase
- name: conductor
thermo: electron-cloud
species: ['e(sei)']
density: 1925 kg/cm^3
state:
T: 300.0 K
P: 1 atm
# Liquid electrolyte
- name: electrolyte
thermo: ideal-condensed
elements: [C, H, O, Li, E, F, P]
species: ['C3H4O3(e)', 'C4H8O3(e)', 'Li+(e)', 'PF6-(e)', 'C2H6O2(e)', 'H2O(e)', 'C2H4(e)', 'CO(e)', 'CO2(e)' ]
density: 1208.2, 'kg/m3'
state:
T: 300.0 K
P: 1 atm
X: {'C3H4O3(e)': 0.52, 'C4H8O3(e)': 0.3398, 'Li+(e)': 0.07, 'PF6-(e)': 0.07, 'C2H6O2(e)': 1.0E-6, 'H2O(e)': 1.0E-6, 'C2H4(e)': 1.0E-10, 'CO(e)': 1.0E-10, 'CO2(e)': 1.0E-10}
standard-concentration-basis: unity
# SEI phase
- name: sei
thermo: ideal-condensed
elements: [Li, C, O, H, E]
species: ['LEDC(sei)', 'Li2CO3(sei)', 'Li2O(sei)']
density: 2200 kg/m^3
state:
T: 300.0 K
P: 1 atm
X: {'LEDC(sei)': 0.8, 'Li2CO3(sei)': 0.1, 'Li2O(sei)': 0.1}
standard-concentration-basis: unity
# Lithium counter electrode
- name: lithium
thermo: electron-cloud
elements: [E, Li]
species: ['Li', 'electron']
density: 534.0 kg/m^3
# ----- surface phases -----#
# Anode-sei interface:
- name: anode_sei_surf
thermo: ideal-surface
species: ['(dummy)']
kinetics: surface
reactions: [anode-sei-rxns]
site-density: 0.01 mol/cm^2
state:
T: 300.0 K
P: 1 atm
# Anode-electrolyte interface
- name: anode_electrolyte_surf
thermo: ideal-surface
species: ['(dummy)']
kinetics: surface
reactions: none
site-density: 0.01 mol/cm^2
state:
T: 300.0 K
P: 1 atm
# SEI-electrolyte interface
- name: sei_electrolyte_surf
thermo: ideal-surface
species: ['(dummy)']
kinetics: surface
reactions: [sei-elyte-rxns]
site-density: 0.01 mol/cm^2
state:
T: 300.0 K
P: 1 atm
# Lithium-electrolyte interface
- name: lithium_electrolyte_surf
thermo: ideal-surface
species: ['(dummy)']
kinetics: surface
reactions: none
site-density: 2.50E-6 mol/cm^2
state:
T: 300.0 K
P: 1 atm
# -----------------------------------------------------
# SPECIES DECLARATIONS
# -----------------------------------------------------
species:
# ----- Electron species ----- #
# Electron in Non-intercalating anode
- name: electron
composition: {E: 1}
thermo:
model: constant-cp
h0: 0.0 kcal/mol # dummy
s0: 0.0 cal/mol/K # dummy
note: |-
Electron, MW 0.000545 J/mol
Molar enthalpy and entropy set to zero
(dummy entries because chemical potential is
set to zero for ``metal'' phase - free energy equals charge times electric potential of the phase.)
# Electron in SEI:
- name: 'e(sei)'
composition: {E: 1}
thermo:
model: constant-cp
h0: 0.0 kcal/mol # dummy
s0: 0.0 cal/mol/K # dummy
note: |-
Electron, MW 0.000545 J/mol
Molar enthalpy and entropy set to zero
(dummy entries because chemical potential is
set to zero for ``metal'' phase - free energy equals charge times electric potential of the phase.)
# ----- Electrolyte species ----- #
# Lithium cation
- name: Li+(e)
composition: {Li: 1, E: -1}
thermo:
model: constant-cp
h0: 0.0 kJ/mol # reference species
s0: 0.0 J/mol/K # reference species
equation-of-state:
model: constant-volume
molar-volume: 5.2 cm^3/mol # [1]
note: |-
# Hexafluorophosphate anion
- name: PF6-(e)
composition: {P: 1, F: 6, E: 1}
thermo:
model: constant-cp
h0: 0.0 kcal/mol # Not chemically active
s0: 0.0 cal/mol/K # Not chemically active
equation-of-state:
model: constant-volume
molar-volume: 56.47 cm^3/mol # (1*6.941+1*30.973762+6*18.998403)/2.69
note: |-
Density taken from LiPF6 mp-9143
# Ethylene
- name: C2H4(e)
composition: {C: 2, H: 4}
thermo:
model: constant-cp
h0: 52.5 kJ/mol #
s0: 0.0 J/mol/K #
equation-of-state:
model: constant-volume
molar-volume: 27.2357 cm^3/mol # (2*12.01 + 4*1.00784)/1.03
note: |-
Density taken from H2C mp-985782
# Ethylene Carbonate
- name: C3H4O3(e)
composition: {C: 3, H: 4, O: 3}
thermo:
model: constant-cp
h0: -315.6 kJ/mol #
s0: 0.0 J/mol/K #
equation-of-state:
model: constant-volume
molar-volume: 66.7 cm^3/mol # [2]
note: |-
# Ethyl Methyl Carbonate
- name: C4H8O3(e)
composition: {C: 4, H: 8, O: 3}
thermo:
model: constant-cp
h0: 0.0 kcal/mol # Not chemically active
s0: 0.0 cal/mol/K # Not chemically active
equation-of-state:
model: constant-volume
molar-volume: 81.97 cm^3/mol
note: |-
# Ethylene Glycol
- name: C2H6O2(e)
composition: {C: 2, H: 6, O: 2}
thermo:
model: constant-cp
h0: -460.0 kJ/mol # CRC Handbook
s0: 163.2 J/mol/K # CRC Handbook
equation-of-state:
model: constant-volume
molar-volume: 21576.923 cm^3/mol
note: |-
# CO2
- name: CO2(e)
composition: {C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.00, 1000.00]
data:
- [ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06, 2.45919022E-09,
-1.43699548E-13, -4.83719697E+04, 9.90105222E+00]
equation-of-state:
model: constant-volume
molar-volume: 22005.0 cm^3/mol
note: |-
Thermo from Gordon and McBride
# CO
- name: CO(e)
composition: {C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.00, 1000.00]
data:
- [ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06, 9.07005884E-10,
-9.04424499E-13, -1.43440860E+04, 3.50840928E+00]
equation-of-state:
model: constant-volume
molar-volume: 20007.1429 cm^3/mol
note: |-
Thermo from Gordon and McBride
# H2O
- name: H2O(e)
composition: {H: 2, O: 1}
thermo:
model: constant-cp
h0: -285.8 kJ/mol # CRC Handbook
s0: 70.0 J/mol/K # CRC Handbook
equation-of-state:
model: constant-volume
molar-volume: 18.01 cm^3/mol
note: |-
# ----- SEI species ----- #
# LEDC
- name: LEDC(sei)
composition: {Li: 2, C: 4, H: 4, O: 6}
thermo:
model: constant-cp
h0: -1374.288 kJ/mol # Kupper & Bessler
s0: 88.78 J/mol/K # Kupper & Bessler
equation-of-state:
model: constant-volume
molar-volume: 96.2 cm^3/mol # [2]
note: |-
- name: Li2CO3(sei)
composition: {Li: 2, C: 1, O: 3}
thermo:
model: constant-cp
h0: -1274.115 kJ/mol # Kupper & Bessler
s0: 72.862 cal/mol/K # Kupper & Bessler
equation-of-state:
model: constant-volume
molar-volume: 36.9449 cm^3/mol # (2*6.941+12.0107+3*16)/2
note: |-
Density taken as the same as Li2CO3
mp-3054
- name: Li2O(sei)
composition: {Li: 2, O: 1}
thermo:
model: constant-cp
h0: -597.9 kJ/mol # CRC Handbook:
s0: 37.6 J/mol/K # CRC Handbook
equation-of-state:
model: constant-volume
molar-volume: 13.582 cm^3/mol
# ----- Lithium electrode species ----- #
- name: Li
composition: {Li: 1}
thermo:
model: constant-cp
h0: 0.0 kcal/mol # dummy
s0: 0.0 cal/mol/K # dummy
equation-of-state:
model: constant-volume
molar-volume: 12.97 cm^3/mol # dummy
note: |-
https://pubs.rsc.org/en/content/articlelanding/2018/ee/c8ee00907d/unauth#!divAbstract
# ----- Dummy surface species ----- #
- name: (dummy)
composition: {}
thermo:
model: constant-cp
h0: 0.0 kcal/mol # dummy
s0: 0.0 cal/mol/K # dummy
equation-of-state:
model: constant-volume
molar-volume: 1 cm^3/mol # dummy
note: |-
# -----------------------------------------------------
# REACTION DECLARATIONS
# -----------------------------------------------------
anode-sei-rxns:
- equation: e(sei) <=> electron
rate-constant: {A: 1.0e-12, b: 0.0, Ea: 0.0}
sei-elyte-rxns:
- equation: Li+(e) + C3H4O3(e) + e(sei) <=> 0.5 C2H4(e) + 0.5 LEDC(sei)
rate-constant: {A: 1.44e+10, b: 0.0, Ea: 55.5, 'kJ/mol' }
- equation: 2 Li+(e) + C3H4O3(e) + 2 e(sei) <=> Li2CO3(sei) + C2H4(e)
rate-constant: {A: 2.16e+09, b: 0.0, Ea: 0.0}
- equation: 2 Li+(e) + Li2CO3(sei) + 2 e(sei) <=> 2 Li2O(sei) + CO(e)
rate-constant: {A: 4.32e-38, b: 0.0, Ea: 0.0}
# - equation: LEDC(sei) + H2O(e) <=> Li2CO3(sei) + CO2(e) + C2H6O2(e)
# rate-constant: {A: 6.48e-07, b: 0.0, Ea: 0.0}