Systematic evaluation and refinement of existing all-atom force fields for the simulation of liquid acetonitrile,Journal of Computational Chemistry

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Systematic evaluation and refinement of existing all-atom force fields for the simulation of liquid acetonitrile
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-05-03 , DOI: 10.1002/jcc.25337
Mohammad H. Kowsari _{1,

2} , Leila Tohidifar ₁

Affiliation

The reliability of a molecular dynamics (MD) simulation study mainly depends on the accuracy of the applied force field. Unlike the ability of some potential models for reasonably predicting the thermodynamic properties of acetonitrile (ACN), simulated dynamical properties such as self‐diffusion are generally underestimated compared to experimental values. The present work focuses on the evaluation and refinement of several available all‐atom force fields for ACN and proposes a refined flexible six‐site potential model. The main modification is related to the reduction of intermolecular LJ parameters (σ and ɛ) for hydrogen atoms, especially ɛ, significantly affecting the dynamical behavior. Besides, the adjustment of σ and ɛ for nitrile carbon and nitrogen atoms helps reach optimum results. Our refined model shows an excellent agreement with the experiment for self‐diffusion coefficient and thermodynamic quantities as well as providing a qualitative description of the microscopic structure of liquid ACN. © 2018 Wiley Periodicals, Inc.

中文翻译：

对现有全原子力场进行系统评估和改进，用于模拟液体乙腈

分子动力学 (MD) 模拟研究的可靠性主要取决于所施加力场的准确性。与一些潜在模型合理预测乙腈（ACN）热力学性质的能力不同，与实验值相比，模拟的动力学性质（如自扩散）通常被低估。目前的工作侧重于对 ACN 的几个可用全原子力场的评估和改进，并提出了一个改进的灵活六位点势模型。主要修改与氢原子的分子间 LJ 参数（σ 和 ɛ）的减少有关，尤其是 ɛ，显着影响动力学行为。此外，调整腈碳和氮原子的 σ 和 ɛ 有助于达到最佳结果。我们的改进模型与自扩散系数和热力学量的实验非常吻合，并提供了液体 ACN 微观结构的定性描述。© 2018 Wiley Periodicals, Inc.

更新日期：2018-05-03

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