We report an analysis of the orientational order and orientational distribution functions of mixtures of discotic charged Gay-Berne (GB) and Lennard-Jones (LJ) particles as models of ionic liquid crystals and colloidal suspensions. We have studied three different stoichiometries (GB:LJ of 1:2, 1:1 and 2:1), with the opposite charges on the two particles selected to guarantee electroneutrality. We have found that for relatively low values of the scaled charge the dependence of the fourth-rank orientational order parameter, , on the second-rank orientational order parameter, , is in very good agreement with the prediction of the Maier-Saupe theory. In contrast, for relatively high values of the charge a deviation is observed which is in opposite directions for mixtures with an excess for GB particles and mixtures with an excess of LJ particles.

Deviation from the prediction of the Maier-Saupe theory of mixtures of charged discotic Gay-Berne and Lennard-Jones particles

Saielli G.
;
2024

Abstract

We report an analysis of the orientational order and orientational distribution functions of mixtures of discotic charged Gay-Berne (GB) and Lennard-Jones (LJ) particles as models of ionic liquid crystals and colloidal suspensions. We have studied three different stoichiometries (GB:LJ of 1:2, 1:1 and 2:1), with the opposite charges on the two particles selected to guarantee electroneutrality. We have found that for relatively low values of the scaled charge the dependence of the fourth-rank orientational order parameter, , on the second-rank orientational order parameter, , is in very good agreement with the prediction of the Maier-Saupe theory. In contrast, for relatively high values of the charge a deviation is observed which is in opposite directions for mixtures with an excess for GB particles and mixtures with an excess of LJ particles.
2024
Istituto per la Tecnologia delle Membrane - ITM - Sede Secondaria Padova
Gay-Berne
ionic liquid crystals
Lennard-Jones
MD simulations
mixtures
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/519483
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