Additional Comparison of QM and ReaxFF Data Included in the ReaxFF Training Set
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1 Additional omparison of and Data Included in the Training Set Supporting information for the manuscript A Reactive Force Field for Molecular Dynamics Simulations of ydrocarbon Oxidation by Kimberly henoweth, Adri.T. van Duin and William A. Goddard, III Table. omparison of reaction energetics obtained from and. Reaction Dehydrogenation O O O O O O =O bond dissociation O.. O.. O.. O O O.. O O O..
2 O O O O O.. = bond dissociation +.. O O + O O + O O O O + O O O O O O O O + O O O O O-O bond dissociation O O O O O O O.. O O +.. O +.. O O + O O.. O O O.. O O O.. O O + O O.. O O + O O.. O O O O.. - dissociation
3 O O O O O O + O O -O bond dissociation O O O O O O O bond dissociation O O O Other Reactions O O O O O O bond dissociation () x (O) y ( ) z () x- (O) y ( ) z + where x + y + z = x y z......
4 O bond dissociation () x (O) y ( ) z () x (O) y- ( ) z where x + y + z = x y z
5 Reactions not included in training the force field but observed during the simulations.. O + O.. O O O O O.. O O O +.. O O O. -. O O + O..
6 Figure. omparison of and energies for (a) - bond dissociation and (b) =O bond dissociation. (a) DFT Doublet O Bond Distance (Å) (b) O DFT Doublet DFT Quartet =O Bond Distance (Å) Figure. and angle distortion energies for (a) =-O, (b) -=O, (c) O=-O, (d) --O, (e) -O-, (f) O--O, (g) --O, and (h) -O-. (a) (b) = O Valence Angle (degrees) =O Valence Angle (degrees)
7 (c) (d) O= O Valence Angle (degrees) O Valence Angle (degrees) O Valence Angle (degrees) - - (e) (g) O Valence Angle (degrees) (f) O O Valence Angle (degrees) (h) O Valence Angle (degrees)
8 Figure. and distortion energies for various dihedral angles O O Dihedral Angle (degrees) O= O O Dihedral Angle (degrees) O O O Dihedral Angle (degrees) O O O O Dihedral Angle (degrees)
9 - - - = = Dihedral Angle (degrees) = Dihedral Angle (degrees) = =O Dihedral Angle (degrees) = Dihedral Angle (degrees) Dihedral Angle (degrees) O = Dihedral Angle (degrees)
10 - - - O Dihedral Angle (degrees) O =O Dihedral Angle (degrees) O O Dihedral Angle (degrees) O O Dihedral Angle (degrees) O O O Dihedral Angle (degrees) = Dihedral Angle (degrees)
11 - - - = Dihedral Angle (degrees) = Dihedral Angle (degrees) = O Dihedral Angle (degrees) Dihedral Angle (degrees) Dihedral Angle (degrees) O Dihedral Angle (degrees)
12 - - - O Dihedral Angle (degrees) O O Dihedral Angle (degrees) O = Dihedral Angle (degrees) O Dihedral Angle (degrees) - O Dihedral Angle (degrees) O =O Dihedral Angle (degrees)
13 O O Dihedral Angle (degrees) O O Dihedral Angle (degrees) O= =O Dihedral Angle (degrees) - O O Dihedral Angle (degrees) O O O Dihedral Angle (degrees) O = O Dihedral Angle (degrees)
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