DOI: 10.1063/1.481208. A reactive potential for hydrocarbons with intermolecular interactions

A reactive potential for hydrocarbons with intermolecular interactions

10.1063/1.481208

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Stuart, S. J., Tutein, A. B., & Harrison, J. A. (2000). A reactive potential for hydrocarbons with intermolecular interactions. The Journal of Chemical Physics, 112(14), 6472â6486.

Authors 3

Steven J. Stuart (first)
Alan B. Tutein (additional)
Judith A. Harrison (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:32 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 2:57 p.m.)
Indexed	9 minutes ago (Aug. 24, 2025, 5:30 p.m.)
Issued	25 years, 4 months ago (April 8, 2000)
Published	25 years, 4 months ago (April 8, 2000)
Published Print	25 years, 4 months ago (April 8, 2000)

Funders 0

None

BibTeX

@article{Stuart_2000, title={A reactive potential for hydrocarbons with intermolecular interactions}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.481208}, DOI={10.1063/1.481208}, number={14}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Stuart, Steven J. and Tutein, Alan B. and Harrison, Judith A.}, year={2000}, month=apr, pages={6472–6486} }

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