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A reactive potential for hydrocarbons with intermolecular interactions
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.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in 't Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., et al. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2021.108171 · Cited by 12,598
The ReaxFF reactive force-field: development, applications and future directions
Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., et al. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2015.11 · Cited by 2,363
Gram-scale bottom-up flash graphene synthesis
Luong, D. X., Bets, K. V., Algozeeb, W. A., Stanford, M. G., Kittrell, C., Chen, W., Salvatierra, R. V., Ren, M., McHugh, E. A., Advincula, P. A., et al. (2020) · Nature · doi:10.1038/s41586-020-1938-0 · Cited by 950
Matera, S., Schneider, W. F., Heyden, A., & Savara, A. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b01234 · Cited by 222
Cho, C., Kang, P., Taqieddin, A., Jing, Y., Yong, K., Kim, J. M., Haque, M. F., Aluru, N. R., & Nam, S. (2021) · Nature Electronics · doi:10.1038/s41928-021-00538-4 · Cited by 136
Liu, J., Xu, Z., Cheng, Z., Xu, S., & Wang, X. (2015) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.5b08578 · Cited by 57
Paajanen, A., Rinta-Paavola, A., & Vaari, J. (2021) · Cellulose · doi:10.1007/s10570-021-04084-2 · Cited by 51
Metadata
- Authors
- Stuart, S. J., Tutein, A. B., & Harrison, J. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2000-04-08
- Volume
- 112
- Issue
- 14
- Pages
- 6472-6486
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2019481672
- Cited by
- 4,436
- References
- 1
- FWCI
- 9.17
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
