Molecular simulation of imidazolium amino acid-based ionic liquids

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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/153568

Title: Molecular simulation of imidazolium amino acid-based ionic liquids
Author(s): Liu, Xiaomin; Zhou, Guohui; Zhang, Suojiang; Wu, Guangwen
Abstract: 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.
Publication type: Journal article
Research centre: Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
Source: Molecular Simulation, Vol. 36, no. 14 (Dec 2010), pp. 1123-1130
Publication year: 2010
FOR Code(s): 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics; 0306 Physical Chemistry (Incl. Structural)
Keyword(s): Amino acids; Ionic liquid; Molecular dynamics simulation
Publisher: Taylor & Francis
ISSN: 0892-7022
Publisher URL: http://dx.doi.org/10.1080/08927022.2010.497923
Peer reviewed