Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials,The Journal of Physical Chemistry A

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Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2019-08-20 00:00:00 , DOI: 10.1021/acs.jpca.9b02055
Li Yang _{1,

2} , Lei Sun ₃ , Wei-Qiao Deng _{1,

3}

Affiliation

Morse function is suggested to be more suitable for studying the gas adsorption in porous frameworks than the Lennard-Jones and exponential-6 forms. However, there have not been some widely used Morse-based van der Waals force fields (vdW FFs) because of complicated parameterization. Combining rules is usually suggested to reduce the parameterization by calculating the unlike-pair parameters from the information of the like pair. A new set of combination rules (DRS) for Morse-based FF has been proposed in our prior work and shown good performance in the simulation of CH₄ adsorption isotherms in covalent organic frameworks. Inspired by our prior work, we developed an accurate van der Waals FF using high-level ab initio calculations with the DRS combination rules. The validation was conducted by comparing the simulated gas uptakes with the experimental values for various known porous materials. The agreement between simulations and experiments is very good, showing the potential application of the FF and the DRS combination rules.

中文翻译：

多孔材料中气体吸收的组合规则和精确的范德华力场

莫尔斯函数被认为比Lennard-Jones和exponential-6形式更适合研究多孔框架中的气体吸附。但是，由于参数设置复杂，因此尚未广泛使用基于Morse的Van der Waals力场（vdW FF）。通常建议使用组合规则以通过根据相似对的信息计算不相似对参数来减少参数化。我们在先前的工作中已经提出了一套新的基于摩尔斯的FF的组合规则（DRS），并在CH ₄的仿真中显示了良好的性能在共价有机骨架中的吸附等温线。受我们先前工作的启发，我们使用具有DRS组合规则的高级从头算起开发了一种精确的van der Waals FF。通过将模拟气体吸收量与各种已知多孔材料的实验值进行比较来进行验证。模拟和实验之间的一致性很好，显示了FF和DRS组合规则的潜在应用。

更新日期：2019-08-20

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