We use a simple model of Ionic Liquid Crystals represented by mixtures of positively charged ellipsoidal Gay-Berne particles and negatively charged spherical Lennard-Jones particles. This system will model common ionic liquid crystals, for example those based on symmetrically substituted imidazolium halide salts. The system has been studied using Molecular Dynamics simulations for three different values of the scaled charge (0.0, 0.5, 2.0) at two different number densities (0.30, 0.36) in the NVT ensemble. Radial distribution functions and orientational order parameters have been calculated in order to get more insights on the phase segregation and organization of domains together with a comparison of the van der Waals and coulombic terms of the total interaction energy.
MD simulations of mixtures of charged Gay-Berne and Lennard-Jones particles as models of ionic liquid crystals
Margola T.;Saielli G.
;
2017
Abstract
We use a simple model of Ionic Liquid Crystals represented by mixtures of positively charged ellipsoidal Gay-Berne particles and negatively charged spherical Lennard-Jones particles. This system will model common ionic liquid crystals, for example those based on symmetrically substituted imidazolium halide salts. The system has been studied using Molecular Dynamics simulations for three different values of the scaled charge (0.0, 0.5, 2.0) at two different number densities (0.30, 0.36) in the NVT ensemble. Radial distribution functions and orientational order parameters have been calculated in order to get more insights on the phase segregation and organization of domains together with a comparison of the van der Waals and coulombic terms of the total interaction energy.Pubblicazioni consigliate
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