Molecular simulation of imidazolium amino acid-based ionic liquids

被引：22

作者：

Liu, Xiaomin ^{[1
]}

Zhou, Guohui ^{[2
]}

Zhang, Suojiang ^{[1
]}

Wu, Guangwen ^{[3
]}

机构：

[1] Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China

[2] Beijing Salien Machine Facil Ltd, Beijing 100083, Peoples R China

[3] Swinburne Univ Technol, Ctr Mol Simulat, Hawthorn, Vic 3122, Australia

来源：

MOLECULAR SIMULATION | 2010年 / 36卷 / 14期

关键词：

molecular dynamics simulation; amino acid; ionic liquid; FORCE-FIELD; MOLTEN-SALTS; CO2; DYNAMICS; SYSTEMS;

D O I：

10.1080/08927022.2010.497923

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A series of 1-alkyl-3-methylimidazolium amino acid ionic liquids (ILs) [Cnmim][Gly] were studied by molecular simulations based on the all-atom force field. Volume expansivity and heat capacities for [C2mim][Gly] were calculated for validating the force field. Site-to-site and centre-of-mass radial distribution functions were investigated to depict the microscopic structures. It is interesting to find that one [Gly]- anion could catch more than two imidazolium rings, and they may arrange approximately parallel to each other. Moreover, aggregation of the alkyl chains was observed in the ILs with alkyl side chains longer than or equal to C4.

引用

页码：1123 / 1130

页数：8

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