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Additional Comparison of QM and ReaxFF Data ... - Caltech Authors
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Additional Comparison of QM and ReaxFF Data Included in the ReaxFF Training Set Supporting information for the manuscript “A ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation” by Kimberly Chenoweth, Adri C.T. van Duin and William A. Goddard, III Table 1. Comparison of reaction energetics obtained from QM and ReaxFF. Reaction
ReaxFF
QM
Dehydrogenation H 3C
H 3C
H 3C
H 3C
H2 C
H2 C
H2 C
C H2
C H2
CH3
C C C C
OH
H3C
C O H
H 3C
H C C O
H2 C
+ 4 H2
C O H
+
H C C OH +
H2C C C O
H2
H2
+
H2
-149.7
-150.2
-47.2
-21.0
-41.6
-30.2
-92.7
-80.4
C=O bond dissociation H3C
C O
H3C H3C
H 3C
C
+
O
142.7
183.7
C
+
O
161.4
183.2
175.7
180.5
O
170.7
183.1
O
161.0
177.4
H 3C C O
H 3C
H
H
H C O H
H
+
C
O
H
HO C O H
C
+
H
HO C O H3C
HO
HO C H 3C
+
HO
HO
C O
+
C
HO
O
HO
147.2
157.9
173.7
178.8
159.8
156.1
146.5
122.7
142.0
91.6
139.6
52.6
44.1
48.5
98.0
89.0
69.5
53.6
70.6
65.0
19.4
35.7
33.3
43.9
74.6
66.9
97.1
85.7
110.9
107.8
C=C bond dissociation CH2 +
H2C CH2
HO
HO H
CH2
C CH2
HO
H
HO
OH
HO
OH
HO
OH
HO
C C HO HO C C HO
CH2
C
+
C
C
+
C
+
H OH
H
OH
HO
+
HO
H C C
H
C H
H C OH OH C OH
O-O bond dissociation H H H
O O O
H 3C
H 3C H H
O O
H3C O
O
O O
H
2 OH
H
H
O O O O
O
O
O
CH3
+ H
O +
O2
O
O
O
H 3C
CH3
HO +
CH3
H
+
H
O
C-H dissociation
O
+ CH3
OCH3 +
O
H3C O
O
2 OCH3
CH3
O
H
2 O2
O
O
CH3 + H
+
H
H3C OH
H2C OH
H 2C O
HC O
HC
O OH
-95.5
-101.4
-100.0
-100.7
-80.0
-95.0
-104.6
-104.9
-104.0
H
-83.7
-114.6
OH
-91.5
-95.8
-171.9
-172.1
-266.7
-253.9
-61.8
-40.0
-57.9
-43.4
+
H
+
+
H
-88.5
H O
C
OH
H-O bond dissociation H3C OH
HC
+
H 3C O
O
HC
OH
O
+
H
O
C-O bond dissociation H3C OH
+
H 2C
H2C O
C O
+
H 3C
+
C
O
O
Other Reactions H2C O
HC
O OH
HC OH
OH C OH
C-H bond dissociation C(H)x-1(OH)y(CH3)z +
C(H)x(OH)y(CH3)z
H
where x + y + z = 4
x
y
z
1
0
3
102.36
100.67
1
1
2
102.55
95.94
1
2
1
97.86
96.83
1
3
0
106.97
100.01
2
0
2
106.05
99.14
2
1
1
103.83
98.79
2
2
0
99.10
103.14
3
0
1
107.16
100.18
3
1
0
101.39
106.96
4
0
0
111.00
111.58
C-OH bond dissociation C(H)x(OH)y-1(CH3)z +
C(H)x(OH)y(CH3)z
OH
where x + y + z = 4
x
y
z
0
1
3
80.28
92.70
0
2
2
85.69
94.54
0
3
1
86.55
100.51
0
4
0
101.05
106.27
1
1
2
86.67
93.91
1
2
1
87.86
95.90
1
3
0
81.00
104.02
2
1
1
87.33
94.32
2
2
0
83.91
95.94
3
1
0
92.26
93.58
Reactions not included in training the force field but observed during the simulations H2C
H C
CH2
H3C
CH2
CH3
H 3C
H 3C
CH3
CH3
CH2 O
C O H
CH2
H C
H C
H 2C
+
CH2
CH2
H2C CH
+
O2
CH3
+
CH4 +
4.24
4.14
30.97
21.90
44.82
89.52
88.49
100.49
80.96
46.13
59.33
CH3
CH2 O
H C
20.32
H
CH3 HO2
+
CH2O
+
H
HO C O
CO
+
OH
30.43
33.25
HO C O
CO2
+
H
17.22
6.56
HO C O
HC
11.40
-11.47
26.69
13.21
O O
CO2
+
H
CO
+
OH
Figure 1. Comparison of ReaxFF and QM energies for (a) C-C bond dissociation and (b) C=O bond dissociation.
(a)
60
Relative Energy (kcal/mol)
300
DFT Doublet ReaxFF H 3C CO
50
CH 3
+
CO
Relative Energy (kcal/mol)
70
40 30 20
H 3CC O
250
0.5
1.5
2.5 3.5 4.5 C-C Bond Distance (Å)
+
O
150 100
0
5.5
CCH 3
200
50
10 0
(b)
DFT Doublet DFT Quartet ReaxFF 0.5
1.5
2.5 3.5 4.5 C=O Bond Distance (Å)
5.5
Figure 2. ReaxFF and QM angle distortion energies for (a) C=C-O, (b) H-C=O, (c) O=C-O, (d) C-C-O, (e) H-O-C, (f) O-C-O, (g) H-C-O, and (h) C-O-C.
Relative Energy (kcal/mol)
35
(a)
30 25 20 15 10
(b)
25
QM ReaxFF
20 15 10 5
5 0
30
QM ReaxFF
Relative Energy (kcal/mol)
40
70
90 110 130 150 C=C–O Valence Angle (degrees)
170
0
70
90 110 130 150 H–C=O Valence Angle (degrees)
170
50
Relative Energy (kcal/mol)
Relative Energy (kcal/mol)
40 30 20 10 0
70
35
170
25 20 15 10 5
-5
70
90
110
130
150
170
20 10
(g)
15 10 5 0 -5
70
90
110
130
H–C–O Valence Angle (degrees)
150
(f)
170
QM ReaxFF
30 20 10
70
60
Relative Energy (kcal/mol)
Relative Energy (kcal/mol)
20
90 110 130 150 C–C–O Valence Angle (degrees)
40
0
QM ReaxFF
25
70
50
H–O–C Valence Angle (degrees) 30
QM ReaxFF
30
60
QM ReaxFF
(d)
40
0
Relative Energy (kcal/mol)
Relative Energy (kcal/mol)
90 110 130 150 O=C–O Valence Angle (degrees)
(e)
30
0
50
QM ReaxFF
(c)
90 110 130 O–C–O Valence Angle (degrees)
(h)
50
150
QM ReaxFF
40 30 20 10 0
70
90 110 130 150 C–O–C Valence Angle (degrees)
170
Figure 3. ReaxFF and QM distortion energies for various dihedral angles.
