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rwest
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claude
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Fix Tmin in CO2RR_Adsorbates_Ag111 NASA polynomials (300 K -> 298 K)
The lower-temperature NASA polynomials and the wrapping NASA object in CO2RR_Adsorbates_Ag111.py declared Tmin=(300.0, 'K'), but RMG evaluates adsorbate thermodynamic data at 298 K (e.g. in NASA.to_thermo_data and ThermoDatabase.correct_binding_energy). Any code path that called to_thermo_data on a species matched in this library would fail with "No valid NASA polynomial at temperature 298 K." This was breaking the TestDatabase.test_kinetics surface-family check that calls add_rules_from_training -> get_thermo_data -> correct_binding_energy -> to_thermo_data on training-reaction species. The library's longDesc already states that polynomials were fit in the range 298-1000 K with enthalpy and entropy matched at 298.15 K, so the polynomial is well-defined at 298 K - only the declared lower bound was wrong. Setting Tmin=(298.0, 'K') matches every other surface thermo library (surfaceThermoPt111, surfaceThermoNi111, surfaceThermoLi, CO2RR_Adsorbates_Cu111, CO2RR_Adsorbates_Cu3Sn0001), and allows RMG to evaluate at 298 K without extrapolation. Co-Authored-By: Claude Opus 4.7 (1M context) <noreply@anthropic.com>
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Lines changed: 26 additions & 26 deletions

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‎input/thermo/libraries/CO2RR_Adsorbates_Ag111.py‎

Lines changed: 26 additions & 26 deletions
Original file line numberDiff line numberDiff line change
@@ -52,10 +52,10 @@
5252
""",
5353
thermo = NASA(
5454
polynomials = [
55-
NASAPolynomial(coeffs=[0.266342243, 0.0255005593, -4.67302907e-05, 3.94631134e-08, -1.2647867e-11, 31227.7542, -4.07584264], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
55+
NASAPolynomial(coeffs=[0.266342243, 0.0255005593, -4.67302907e-05, 3.94631134e-08, -1.2647867e-11, 31227.7542, -4.07584264], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
5656
NASAPolynomial(coeffs=[5.83835547, -0.000550143917, 1.04877997e-06, -5.97825593e-10, 1.12691258e-13, 30217.8588, -30.2412718], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
5757
],
58-
Tmin=(300.0, 'K'),
58+
Tmin=(298.0, 'K'),
5959
Tmax=(2000.0, 'K'),
6060
),
6161
shortDesc = u"""CHX""",
@@ -76,10 +76,10 @@
7676
""",
7777
thermo = NASA(
7878
polynomials = [
79-
NASAPolynomial(coeffs=[4.76251327, 0.00111269978, -2.10966611e-06, 1.82404356e-09, -5.94635137e-13, -14561.0462, -12.3594921], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
79+
NASAPolynomial(coeffs=[4.76251327, 0.00111269978, -2.10966611e-06, 1.82404356e-09, -5.94635137e-13, -14561.0462, -12.3594921], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
8080
NASAPolynomial(coeffs=[4.99431896, -1.76936326e-05, 3.42262824e-08, -1.96003384e-11, 3.70408721e-15, -14601.0429, -13.4373387], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
8181
],
82-
Tmin=(300.0, 'K'),
82+
Tmin=(298.0, 'K'),
8383
Tmax=(2000.0, 'K'),
8484
),
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shortDesc = u"""COX""",
@@ -102,10 +102,10 @@
102102
""",
103103
thermo = NASA(
104104
polynomials = [
105-
NASAPolynomial(coeffs=[13.9828152, 8.07094773e-05, -1.53259344e-07, 1.32648986e-10, -4.32758868e-14, -50413.5699, -21.9105715], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
105+
NASAPolynomial(coeffs=[13.9828152, 8.07094773e-05, -1.53259344e-07, 1.32648986e-10, -4.32758868e-14, -50413.5699, -21.9105715], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
106106
NASAPolynomial(coeffs=[13.9995921, -1.26354032e-06, 2.44635089e-09, -1.40132815e-12, 2.64862147e-16, -50416.4578, -21.9885437], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
107107
],
108-
Tmin=(300.0, 'K'),
108+
Tmin=(298.0, 'K'),
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Tmax=(2000.0, 'K'),
110110
),
111111
shortDesc = u"""HCOOH""",
@@ -127,10 +127,10 @@
127127
""",
128128
thermo = NASA(
129129
polynomials = [
130-
NASAPolynomial(coeffs=[7.90698765, 0.00510752439, -9.66734244e-06, 8.34878241e-09, -2.71941775e-12, 7452.81979, -31.9152917], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
130+
NASAPolynomial(coeffs=[7.90698765, 0.00510752439, -9.66734244e-06, 8.34878241e-09, -2.71941775e-12, 7452.81979, -31.9152917], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
131131
NASAPolynomial(coeffs=[8.97362495, -8.26142943e-05, 1.59656769e-07, -9.14041331e-11, 1.72709588e-14, 7268.29432, -36.8774988], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
132132
],
133-
Tmin=(300.0, 'K'),
133+
Tmin=(298.0, 'K'),
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Tmax=(2000.0, 'K'),
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),
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shortDesc = u"""COHX""",
@@ -153,10 +153,10 @@
153153
""",
154154
thermo = NASA(
155155
polynomials = [
156-
NASAPolynomial(coeffs=[10.4790225, 0.00244168743, -4.63031562e-06, 4.00396281e-09, -1.30541023e-12, -3872.00194, -32.829477], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
156+
NASAPolynomial(coeffs=[10.4790225, 0.00244168743, -4.63031562e-06, 4.00396281e-09, -1.30541023e-12, -3872.00194, -32.829477], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
157157
NASAPolynomial(coeffs=[10.9875496, -3.87497326e-05, 7.49655069e-08, -4.29319322e-11, 8.11345985e-15, -3959.71854, -35.1938771], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
158158
],
159-
Tmin=(300.0, 'K'),
159+
Tmin=(298.0, 'K'),
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Tmax=(2000.0, 'K'),
161161
),
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shortDesc = u"""CHOHX""",
@@ -179,10 +179,10 @@
179179
""",
180180
thermo = NASA(
181181
polynomials = [
182-
NASAPolynomial(coeffs=[10.986781, 6.20842133e-05, -1.17891803e-07, 1.02037681e-10, -3.32891347e-14, -44411.4442, -16.4053971], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
182+
NASAPolynomial(coeffs=[10.986781, 6.20842133e-05, -1.17891803e-07, 1.02037681e-10, -3.32891347e-14, -44411.4442, -16.4053971], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
183183
NASAPolynomial(coeffs=[10.9996863, -9.71979115e-07, 1.88183405e-09, -1.07795624e-12, 2.03742017e-16, -44413.6656, -16.4653759], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
184184
],
185-
Tmin=(300.0, 'K'),
185+
Tmin=(298.0, 'K'),
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Tmax=(2000.0, 'K'),
187187
),
188188
shortDesc = u"""COOHX""",
@@ -205,10 +205,10 @@
205205
""",
206206
thermo = NASA(
207207
polynomials = [
208-
NASAPolynomial(coeffs=[10.6983745, 0.00141493133, -2.68478436e-06, 2.32253402e-09, -7.57431101e-13, -54136.7261, -30.7077828], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
208+
NASAPolynomial(coeffs=[10.6983745, 0.00141493133, -2.68478436e-06, 2.32253402e-09, -7.57431101e-13, -54136.7261, -30.7077828], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
209209
NASAPolynomial(coeffs=[10.9928138, -2.2323418e-05, 4.3200796e-08, -2.47430431e-11, 4.6762909e-15, -54187.4686, -32.0765361], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
210210
],
211-
Tmin=(300.0, 'K'),
211+
Tmin=(298.0, 'K'),
212212
Tmax=(2000.0, 'K'),
213213
),
214214
shortDesc = u"""HCOOX""",
@@ -228,10 +228,10 @@
228228
""",
229229
thermo = NASA(
230230
polynomials = [
231-
NASAPolynomial(coeffs=[-0.208109795, 0.0141255843, -2.57114636e-05, 2.16103094e-08, -6.90214919e-12, 49419.1139, -0.591413039], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
231+
NASAPolynomial(coeffs=[-0.208109795, 0.0141255843, -2.57114636e-05, 2.16103094e-08, -6.90214919e-12, 49419.1139, -0.591413039], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
232232
NASAPolynomial(coeffs=[2.90679495, -0.000321226726, 6.11116124e-07, -3.48106063e-10, 6.55928418e-14, 48849.4769, -15.2453553], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
233233
],
234-
Tmin=(300.0, 'K'),
234+
Tmin=(298.0, 'K'),
235235
Tmax=(2000.0, 'K'),
236236
),
237237
shortDesc = u"""CX""",
@@ -254,10 +254,10 @@
254254
""",
255255
thermo = NASA(
256256
polynomials = [
257-
NASAPolynomial(coeffs=[10.7907888, 0.000981788117, -1.86336377e-06, 1.61221374e-09, -5.25842614e-13, 2355.68713, -30.4031728], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
257+
NASAPolynomial(coeffs=[10.7907888, 0.000981788117, -1.86336377e-06, 1.61221374e-09, -5.25842614e-13, 2355.68713, -30.4031728], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
258258
NASAPolynomial(coeffs=[10.9950211, -1.54504782e-05, 2.99051637e-08, -1.71288833e-11, 3.23734262e-15, 2320.50412, -31.3525114], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
259259
],
260-
Tmin=(300.0, 'K'),
260+
Tmin=(298.0, 'K'),
261261
Tmax=(2000.0, 'K'),
262262
),
263263
shortDesc = u"""CH3X""",
@@ -279,10 +279,10 @@
279279
""",
280280
thermo = NASA(
281281
polynomials = [
282-
NASAPolynomial(coeffs=[7.78973681, 0.000986354049, -1.87157965e-06, 1.61905637e-09, -5.28011849e-13, -9861.74615, -21.3183986], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
282+
NASAPolynomial(coeffs=[7.78973681, 0.000986354049, -1.87157965e-06, 1.61905637e-09, -5.28011849e-13, -9861.74615, -21.3183986], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
283283
NASAPolynomial(coeffs=[7.9949907, -1.55613972e-05, 3.01146711e-08, -1.72480167e-11, 3.25977367e-15, -9897.11865, -22.2725571], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
284284
],
285-
Tmin=(300.0, 'K'),
285+
Tmin=(298.0, 'K'),
286286
Tmax=(2000.0, 'K'),
287287
),
288288
shortDesc = u"""CHOX""",
@@ -305,10 +305,10 @@
305305
""",
306306
thermo = NASA(
307307
polynomials = [
308-
NASAPolynomial(coeffs=[13.9828152, 8.07094773e-05, -1.53259344e-07, 1.32648986e-10, -4.32758868e-14, -11094.9704, -22.9645165], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
308+
NASAPolynomial(coeffs=[13.9828152, 8.07094773e-05, -1.53259344e-07, 1.32648986e-10, -4.32758868e-14, -11094.9704, -22.9645165], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
309309
NASAPolynomial(coeffs=[13.9995921, -1.26354032e-06, 2.44635089e-09, -1.40132815e-12, 2.64862147e-16, -11097.8583, -23.0424887], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
310310
],
311-
Tmin=(300.0, 'K'),
311+
Tmin=(298.0, 'K'),
312312
Tmax=(2000.0, 'K'),
313313
),
314314
shortDesc = u"""CH4""",
@@ -330,10 +330,10 @@
330330
""",
331331
thermo = NASA(
332332
polynomials = [
333-
NASAPolynomial(coeffs=[3.85100003, 0.0235194683, -4.38661963e-05, 3.75015562e-08, -1.21265551e-11, 19076.9562, -20.014004], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
333+
NASAPolynomial(coeffs=[3.85100003, 0.0235194683, -4.38661963e-05, 3.75015562e-08, -1.21265551e-11, 19076.9562, -20.014004], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
334334
NASAPolynomial(coeffs=[8.86633631, -0.000437192952, 8.38897191e-07, -4.79205188e-10, 9.04376865e-14, 18190.0445, -43.4485995], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
335335
],
336-
Tmin=(300.0, 'K'),
336+
Tmin=(298.0, 'K'),
337337
Tmax=(2000.0, 'K'),
338338
),
339339
shortDesc = u"""CH2X""",
@@ -357,10 +357,10 @@
357357
""",
358358
thermo = NASA(
359359
polynomials = [
360-
NASAPolynomial(coeffs=[13.6992407, 0.00141127697, -2.6783469e-06, 2.31725865e-09, -7.55779555e-13, -15621.9329, -39.5967286], Tmin=(300.0, 'K'), Tmax=(1000.0, 'K')),
360+
NASAPolynomial(coeffs=[13.6992407, 0.00141127697, -2.6783469e-06, 2.31725865e-09, -7.55779555e-13, -15621.9329, -39.5967286], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')),
361361
NASAPolynomial(coeffs=[13.9928408, -2.22232177e-05, 4.3012071e-08, -2.46358334e-11, 4.65611636e-15, -15672.516, -40.9615025], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')),
362362
],
363-
Tmin=(300.0, 'K'),
363+
Tmin=(298.0, 'K'),
364364
Tmax=(2000.0, 'K'),
365365
),
366366
shortDesc = u"""CH2OHX""",

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