TY - JOUR
T1 - A reactive empirical bond order (REBO) potential for hydrocarbon-oxygen interactions
AU - Ni, Boris
AU - Lee, Ki Ho
AU - Sinnott, Susan B.
PY - 2004/10/20
Y1 - 2004/10/20
N2 - The expansion of the second-generation reactive empirical bond order (REBO) potential for hydrocarbons, as parametrized by Brenner and co-workers, to include oxygen is presented. This involves the explicit inclusion of C-O, H-O, and O-O interactions to the existing C-C, C-H, and H-H interactions in the REBO potential. The details of the expansion, including all parameters, are given. The new, expanded potential is then applied to the study of the structure and chemical stability of several molecules and polymer chains, and to modelling chemical reactions among a series of molecules, within classical molecular dynamics simulations.
AB - The expansion of the second-generation reactive empirical bond order (REBO) potential for hydrocarbons, as parametrized by Brenner and co-workers, to include oxygen is presented. This involves the explicit inclusion of C-O, H-O, and O-O interactions to the existing C-C, C-H, and H-H interactions in the REBO potential. The details of the expansion, including all parameters, are given. The new, expanded potential is then applied to the study of the structure and chemical stability of several molecules and polymer chains, and to modelling chemical reactions among a series of molecules, within classical molecular dynamics simulations.
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U2 - 10.1088/0953-8984/16/41/008
DO - 10.1088/0953-8984/16/41/008
M3 - Article
AN - SCOPUS:7044247606
SN - 0953-8984
VL - 16
SP - 7261
EP - 7275
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 41
ER -