Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems.,The Journal of Physical Chemistry A

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Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-06-05 , DOI: 10.1021/acs.jpca.0c02734
Luke W Bertels ₁ , Lucas B Newcomb ₂ , Mohammad Alaghemandi ₂ , Jason R Green _{2,

3} , Martin Head-Gordon _{1,

4}

Affiliation

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.

中文翻译：

在氢气燃烧系统上对ReaxFF反应力场的性能进行基准测试。

对燃烧混合物的动力学和动力学的透彻理解引起了极大的兴趣，尤其是在超出当前实验验证范围的情况下。ReaxFF反作用力场方法提供了一种通过可以模拟键断裂的参数化电势来模拟大规模氢燃烧系统的方法。这种建模方法已应用于氢燃烧以及无数其他反应性化学系统。在这项工作中，我们用高级量子力学（QM）方法对这种潜力的几个常见参数化的性能进行了基准测试。我们展示了ReaxFF电位的这些参数化在数量和质量上均无法描述与氢燃烧系统相关的反应性事件的实例。

更新日期：2020-07-09

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