Structural and Dynamical Anomalies of a Gaussian Core Fluid: a Mode Coupling Theory Study

TL;DR

This paper uses mode-coupling theory to analyze the transport properties of a Gaussian Core fluid, revealing anomalous density-dependent behavior in viscosity and diffusion, consistent with simulation data.

Contribution

It provides a theoretical framework combining mode-coupling and integral equation theories to predict anomalous transport properties in Gaussian Core fluids.

Findings

Diffusivity increases with density in certain conditions.

Viscosity decreases with density in specific density ranges.

Theoretical results agree well with simulation data.

Abstract

We present a theoretical study of transport properties of a liquid comprised of particles uist1:/home/sokrates/egorov/oldhome/Pap41/Submit > m abs.tex We present a theoretical study of transport properties of a liquid comprised of particles interacting via Gaussian Core pair potential. Shear viscosity and self-diffusion coefficient are computed on the basis of the mode-coupling theory, with required structural input obtained from integral equation theory. Both self-diffusion coefficient and viscosity display anomalous density dependence, with diffusivity increasing and viscosity decreasing with density within a particular density range along several isotherms below a certain temperature. Our theoretical results for both transport coefficients are in good agreement with the simulation data.