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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Combination Rules for Morse-Based van der Waals Force Fields
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Combination Rules for Morse-Based van der Waals Force Fields

机译：基于莫尔斯的Van der Waals力领域的组合规则

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摘要

In traditional force fields (FFs), van der Waals interactions have been usually described by the Lennard-Jones potentials. Conventional combination rules for the parameters of van der Waals (VDW) cross-termed interactions were developed for the Lennard-Jones based FFs. Here, we report that the Morse potentials were a better function to describe VDW interactions calculated by highly precise quantum mechanics methods. A new set of combination rules was developed for Morse-based FFs, in which VDW interactions were described by Morse potentials. The new set of combination rules has been verified by comparing the second virial coefficients of 11 noble gas mixtures. For all of the mixed binaries considered in this work, the combination rules work very well and are superior to all three other existing sets of combination rules reported in the literature. We further used the Morse-based FF by using the combination rules to simulate the adsorption isotherms of CH_(4) at 298 K in four covalent-organic frameworks (COFs). The overall agreement is great, which supports the further applications of this new set of combination rules in more realistic simulation systems.
机译：在传统的力场（FFS）中，梵德华互动通常由Lennard-Jones潜力描述。为基于Lennard-Jones的FF开发了van der Waals（VDW）交叉相互作用参数的传统组合规则。在这里，我们报告称Morse电位是描述通过高精度量子力学方法计算的VDW相互作用的更好功能。为基于莫尔斯的FF制定了一组新的组合规则，其中VDW交互是由莫尔斯电位描述的。通过比较11个惰性气体混合物的第二类病毒系数来验证新的组合规则集。对于在这项工作中考虑的所有混合二进制中，组合规则非常好，优于文献中报告的所有其他三种现有的组合规则。我们通过使用组合规则进一步使用基于莫斯特的FF来在四个共价 - 有机框架（COF）中以298k模拟CH_（4）的吸附等温线。总体协议很棒，这是在更现实的仿真系统中支持这一新组合规则的进一步应用。

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