Equation of state, structure and diffusion coefficients of Gay-Berne fluids: the cases $\kappa'$ = 5; 10; 15; 20

TL;DR

This study uses molecular dynamics simulations to explore how Gay-Berne fluids behave under various parameters, revealing phase behavior and structural changes related to pressure, density, and temperature.

Contribution

It provides new insights into the phase diagram and structural properties of Gay-Berne fluids for different anisotropy parameters using extensive simulations.

Findings

Pressure increases with density are reduced at high anisotropy.

Multiple structural phases indicated by pressure decays at low temperatures.

Higher temperatures show only two pressure decays regardless of anisotropy.

Abstract

We performed extensive molecular dynamics simulations to obtain pressure-density phase diagram, orientational order parameter, pair correlation functions and translational diffusion coefficients of Gay-Berne fluids. Different sets of parameters were employed for the Gay-Berne potential, in particular we studied the cases $\kappa'=5, 10, 15, 20$ and $\kappa=3$, $\mu=2$, $\nu=1$ at different conditions of density and temperature. The structure was analyzed in terms of the order parameter and the pair correlation functions. We found that for the highest value $\kappa'=20$ the region where pressure increases with density is significantly reduced at low temperatures; additionally the pressure shows several decays with density as an indicative that several structural phases can take place. These effects are discussed in terms of the pair correlation functions. For higher temperatures the pressure shows only two decays for all $\kappa'$'s studied. As this parameter increases its value those decays are shifted to lower densities.