An electrostatic-variable coarse-grained model for predicting enthalpy of vaporization, surface tension, diffusivity, conductivity, and dielectric constant of aqueous ionic liquid

Yang Ge,Qiang Zhu,Yunzhi Li,Hao Dong,Jing Ma

Journal of Molecular Liquids（2022）

引用 5|浏览9

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摘要

•An electrostatic-variable coarse-grained model is proposed for aqueous ILs.•Inter-ion charge transfer is considered by DFT calculation of a 30-pair ILs cluster.•A water-content-dependent dielectric constant handles variable polarization effect.•Our model well reproduces experimental results of thermodynamics, dynamic properties.

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关键词

Aqueous ionic liquids,Electrostatic polarization effect,Coarse-grained model,Molecular dynamics simulation

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