Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles

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 sm...

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Bibliographic Details
Published in:Crystals (Basel) 2018-10, Vol.8 (10), p.371
Main Authors: Margola, Tommaso, Satoh, Katsuhiko, Saielli, Giacomo
Format: Article
Language:English
Subjects:
Anisotropy
Atoms & subatomic particles
Charged particles
Computer simulation
Distribution functions
Ellipsoids
Honeycomb construction
Honeycomb structures
ionic liquid crystals
Ionic liquids
Ions
Liquid crystals
Molecular dynamics
Order parameters
Radial distribution
Stoichiometry
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Summary: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.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst8100371