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Developing a Coarse-Grained Model for 1-Alkyl-3-methyl-imidazolium Chloride Ionic Liquids
Industrial & Engineering Chemistry Research ( IF 4.2 ) Pub Date : 2018-10-29 , DOI: 10.1021/acs.iecr.8b03665
Jiahuan Tong 1, 2, 3 , Yandong Guo 3 , Feng Huo 2 , Xiaodong Xie 2, 3 , Hongyan He 2 , Nicolas von Solms 1 , Xiaodong Liang 1 , Suojiang Zhang 2
Affiliation  

Because of the sluggish dynamic and complex electrostatic potential networks of ionic liquids, establishing a reasonable and efficient coarse-grained model with enough simulation time is very important for a large system. In this work, novel coarse-grained models of 1-n-alkyl-3-methylimidazolium chloride [Cnmim][Cl] (n = 4, 6, 8) have been developed from the united atom model of ionic liquids. There are two mapping strategies for the ionic liquids coarse graining, one is that the imidazolium cations ([Cnmim]+ (4, 6, 8)) and Cl anion are represented as single coarse-grained bead as an ionic model. The other is a pair of ionic liquids mapped to one bead as a molecular model. It was found that both of the coarse-grained models could give a good description of structures and thermodynamic properties for ionic liquids. Moreover, because of the reducing freedom of a coarse-grained model a correction of the results as a united atom force field was established for self-diffusion coefficients which could be reproduced effectively. Notably, the ionic model improves the calculation efficiency up to 9.5 times compared with united atom force field under the same simulation conditions because the electrostatic potentials in the ionic model are highly important for coarse-grained model for ionic liquids. In summary, the coarse-grained models could provide a theoretical basis for large-scale ionic liquids systems.

中文翻译:

开发1-烷基-3-甲基咪唑鎓氯化物离子液体的粗粒模型

由于离子液体的动态动力学和复杂的静电势网络低迷,因此对于大型系统而言,建立具有足够模拟时间的合理有效的粗粒度模型非常重要。在这项工作中,已经从离子液体的原子模型中开发了1- n-烷基-3-甲基咪唑氯化物[C n mim] [Cl](n = 4、6、8)的新型粗粒度模型。离子液体的粗粒化有两种映射策略,一种是咪唑鎓阳离子([C n mim] +(4,6,8 ))和Cl 阴离子表示为离子模型的单个粗粒珠。另一种是作为分子模型映射到一对珠子的一对离子液体。发现这两种粗粒度模型都可以很好地描述离子液体的结构和热力学性质。此外,由于减小了粗粒模型的自由度,因此建立了对可以有效复制的自扩散系数的统一原子力场的结果的校正。值得注意的是,在相同的模拟条件下,离子模型比统一的原子力场提高了高达9.5倍的计算效率,因为离子模型中的静电势对于离子液体的粗粒度模型非常重要。总之,
更新日期:2018-10-30
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