期刊
CRYSTALS
卷 8, 期 10, 页码 -出版社
MDPI
DOI: 10.3390/cryst8100371
关键词
ionic liquids; liquid crystals; ionic liquid crystals; molecular dynamics
资金
- CINECA consortium (Bologna, Italy) through the ISCRA projects [HP10CCR1RQ, HP10CNVBJY]
We present a Molecular Dynamics study of mixtures of charged Gay-Berne (GB) ellipsoids and spherical Lennard-Jones (LJ) particles as models of ionic liquids and ionic liquid crystals. The GB system is highly anisotropic (GB(4.4,20.0,1,1)) and we observe a rich mesomorphism, with ionic nematic and smectic phases in addition to the isotropic mixed phase and crystalline phases with honeycomb structure. The systems have been investigated by analyzing the orientational and translational order parameters, as well as radial distribution functions. We have directly compared 1:1 mixtures, where the GB and LJ particles have a charge equal in magnitude and opposite in sign, and 1:2 mixtures where the number of LJ particles is twice as large compared to the GB and their charge half in magnitude. The results highlight the role of the long-range isotropic electrostatic interaction compared to the short-range van der Waals anisotropic contribution, and the effect of the stoichiometry on the stability of ionic mesophases.
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