A reactive potential for hydrocarbons with intermolecular interactions

Journal of Chemical Physics - Tập 112 Số 14 - Trang 6472-6486 - 2000
Steven J. Stuart1, Alan B. Tutein2, Judith A. Harrison2
1Department of Chemistry, Clemson University, Clemson, South Carolina, 29634
2Department of Chemistry, U.S. Naval Academy, Annapolis, Maryland 21402

Tóm tắt

A potential function is presented that can be used to model both chemical reactions and intermolecular interactions in condensed-phase hydrocarbon systems such as liquids, graphite, and polymers. This potential is derived from a well-known dissociable hydrocarbon force field, the reactive empirical bond-order potential. The extensions include an adaptive treatment of the nonbonded and dihedral-angle interactions, which still allows for covalent bonding interactions. Torsional potentials are introduced via a novel interaction potential that does not require a fixed hybridization state. The resulting model is intended as a first step towards a transferable, empirical potential capable of simulating chemical reactions in a variety of environments. The current implementation has been validated against structural and energetic properties of both gaseous and liquid hydrocarbons, and is expected to prove useful in simulations of hydrocarbon liquids, thin films, and other saturated hydrocarbon systems.

Từ khóa


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Thông tin
Thông tin xuất bản

Journal of Chemical Physics

Tập 112 Số 14

6472-6486

Thông tin tác giả