Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems
Abstract
A thorough understanding of the kinetics and dynamics of combusting mixtures is of considerable interest, especially in regimes beyond the reach of current experimental validation. The ReaxFF reactive force field method has provided a way to simulate large-scale systems of hydrogen combustion via a parametrized potential that can simulate bond breaking. This modeling approach has been applied to hydrogen combustion, as well as myriad other reactive chemical systems. In this work, we benchmark the performance of several common parametrizations of this potential against higher-level quantum mechanical (QM) approaches. We demonstrate instances where these parametrizations of the ReaxFF potential fail both quantitatively and qualitatively to describe reactive events relevant for hydrogen combustion systems.
- Authors:
-
[1];
[2];
[3]
- Univ. of California, Berkeley, CA (United States)
- Univ. of Massachusetts, Boston, MA (United States)
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1779248
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- Additional Journal Information:
- Journal Volume: 124; Journal Issue: 27; Journal ID: ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Redox reactions; Hydrogen; Molecules; Energy; Potential energy
Citation Formats
Bertels, Luke W., Newcomb, Lucas B., Alaghemandi, Mohammad, Green, Jason R., and Head-Gordon, Martin. Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems. United States: N. p., 2020.
Web. doi:10.1021/acs.jpca.0c02734.
Bertels, Luke W., Newcomb, Lucas B., Alaghemandi, Mohammad, Green, Jason R., & Head-Gordon, Martin. Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems. United States. https://doi.org/10.1021/acs.jpca.0c02734
Bertels, Luke W., Newcomb, Lucas B., Alaghemandi, Mohammad, Green, Jason R., and Head-Gordon, Martin. Fri .
"Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems". United States. https://doi.org/10.1021/acs.jpca.0c02734. https://www.osti.gov/servlets/purl/1779248.
@article{osti_1779248,
title = {Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems},
author = {Bertels, Luke W. and Newcomb, Lucas B. and Alaghemandi, Mohammad and Green, Jason R. and Head-Gordon, Martin},
abstractNote = {A thorough understanding of the kinetics and dynamics of combusting mixtures is of considerable interest, especially in regimes beyond the reach of current experimental validation. The ReaxFF reactive force field method has provided a way to simulate large-scale systems of hydrogen combustion via a parametrized potential that can simulate bond breaking. This modeling approach has been applied to hydrogen combustion, as well as myriad other reactive chemical systems. In this work, we benchmark the performance of several common parametrizations of this potential against higher-level quantum mechanical (QM) approaches. We demonstrate instances where these parametrizations of the ReaxFF potential fail both quantitatively and qualitatively to describe reactive events relevant for hydrogen combustion systems.},
doi = {10.1021/acs.jpca.0c02734},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 27,
volume = 124,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}
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