A Reactive Force Field with Coarse-Grained Electrons for Liquid Water,The Journal of Physical Chemistry Letters

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A Reactive Force Field with Coarse-Grained Electrons for Liquid Water
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-10-19 , DOI: 10.1021/acs.jpclett.0c02516
Itai Leven ₁ , Hongxia Hao ₁ , Akshaya Kumar Das , Teresa Head-Gordon ₁

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Nonreactive force fields are defined by perturbations of electron density that are relatively small, whereas chemical reactivity involves wholesale electronic rearrangements that make and break bonds. Thus, reactive force fields are incredibly difficult to develop compared to nonreactive force fields, yet at the same time, they fill a critical need when ab initio molecular dynamics methods are not affordable. We introduce a new reactive force field model for water that combines modified nonbonded terms of the ReaxFF model and its embedding in the electrostatic interactions described by our recently introduced coarse-grained electron model (C-GeM). The ReaxFF/C-GeM force field is characterized for many energetic and dissociative water properties for water clusters, structure, and dynamical properties under ambient conditions in the condensed phase, as well as the temperature dependence of density and water diffusion, with very good agreement with experiment. The ReaxFF/C-GeM force field should be more transferable and more broadly applicable to a range of reactive systems involving both proton and electron transfer in the condensed phase.

中文翻译：

液态水粗粒电子的反作用力场

非反应力场是由相对较小的电子密度扰动定义的，而化学反应性涉及形成和断开键的整体电子重排。因此，与非反作用力场相比，反作用力场难以开发，但同时，它们从头开始就满足了关键需求。分子动力学方法负担不起。我们引入了一种新的水反作用力场模型，该模型结合了ReaxFF模型的修改后的非键合项及其在我们最近引入的粗粒电子模型（C-GeM）描述的静电相互作用中的嵌入。ReaxFF / C-GeM力场的特征是凝结相在环境条件下凝结相中的水团簇，结构和动力学性质具有许多高能和离解水性质，以及密度和水扩散的温度依赖性，具有很好的一致性与实验。ReaxFF / C-GeM力场应该更具可转移性，并且更广泛地应用于一系列反应系统，这些系统涉及质子和电子在凝聚相中的转移。

更新日期：2020-11-06

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