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

LW Bertels and LB Newcomb and M Alaghemandi and JR Green and M Head- Gordon, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 5631-5645 (2020).

DOI: 10.1021/acs.jpca.0c02734

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.

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