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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems
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Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems

机译：基准测试Reaxff反应力场对氢燃烧系统的性能

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摘要

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.
机译：彻底了解燃烧混合物的动力学和动力学具有相当大的兴趣，特别是在超出当前实验验证范围之外的制度。 Reaxff反应力现场方法提供了一种通过可以模拟粘合断裂的参数化电位来模拟大规模氢燃烧系统。 这种造型方法已应用于氢燃烧，以及无数其他反应化学体系。 在这项工作中，我们基准测试这种潜力的几个常见参数化对更高级别的量子机械（QM）方法的性能。 我们展示了Reaxff潜力的这些参数化的情况，可以定量和定性地描述与氢燃烧系统相关的反应事件。

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