Nonergodicity parameters for a molecular liquid: A comparison between mode coupling theory and simulation

TL;DR

This paper compares mode coupling theory predictions with molecular dynamics simulations for diatomic liquids, focusing on nonergodicity parameters and critical temperature estimations.

Contribution

It applies MCT to molecular liquids using simulation data and evaluates the accuracy of its predictions against simulation results.

Findings

MCT underestimates the critical temperature.

Q-dependence of nonergodicity parameters is well reproduced.

The approach provides insights into molecular liquid dynamics.

Abstract

We apply the mode coupling theory (MCT) which was recently worked out for molecular liquids to a liquid of diatomic, rigid molecules. Using the static correlators from a molecular dynamics simulation, we have solved the MCT-equations for the nonergodicity parameters within two approcimation schemes. We find that the critical temperature from our calculation underestimates the simulation result. The q-dependence of the critical nonergodicity parameter is well reproduced.