Accurate prediction of the glass transition in classical fluids: a pragmatic modification of the mode coupling theory

TL;DR

This paper introduces a simple heuristic modification to the mode coupling theory (MCT) that improves its quantitative accuracy in predicting the glass transition in classical fluids, aligning better with simulation results.

Contribution

A pragmatic modification to MCT that reduces static correlation excess, enhancing the theory's quantitative predictions of the glass transition.

Findings

Modified MCT aligns well with simulation data across various potentials.

The approach effectively reduces over-estimation of the non-ergodicity domain.

The method preserves the microscopic basis of the original theory.

Abstract

Many qualitative observations on the glass transition in classical fluids are well described by the mode coupling theory (MCT) but the extent of the non-ergodicity domain is often over-estimated by this theory. Making it more quantitative while preserving its microscopic nature remains thus a current challenge. We propose here a simple heuristic modification that achieves this for the long-time limit quantities by reducing the excess of static correlations that are presumably responsible for its inaccuracy. The location of the ideal glass transition predicted from this modified MCT compares very well with simulation for a wide range of interaction potentials in pure fluids and in mixtures.