Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems.

Autor:	Bertels LW; Department of Chemistry, University of California, Berkeley, California 94720, United States., Newcomb LB; Department of Chemistry, University of Massachusetts Boston, Boston, Massachusetts 02125, United States., Alaghemandi M; Department of Chemistry, University of Massachusetts Boston, Boston, Massachusetts 02125, United States., Green JR; Department of Chemistry, University of Massachusetts Boston, Boston, Massachusetts 02125, United States.; Department of Physics, University of Massachusetts Boston, Boston, Massachusetts 02125, United States., Head-Gordon M; Department of Chemistry, University of California, Berkeley, California 94720, United States.; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
Jazyk:	angličtina
Zdroj:	The journal of physical chemistry. A [J Phys Chem A] 2020 Jul 09; Vol. 124 (27), pp. 5631-5645. Date of Electronic Publication: 2020 Jun 25.
DOI:	10.1021/acs.jpca.0c02734
Abstrakt:	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.
Databáze:	MEDLINE
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