Test of the semischematic model for a liquid of linear molecules

TL;DR

This paper tests the semischematic mode-coupling model's ability to predict the slow dynamics of a liquid of linear molecules by comparing theoretical predictions with molecular dynamics simulations.

Contribution

It applies the semischematic model to linear molecules and compares its predictions with simulation data, extending previous applications to network-forming liquids.

Findings

The model accurately predicts the time dependence of the COM density correlation function.

Wave-vector dependence predictions align well with simulation results.

The analysis clarifies the relationship between the semischematic model and molecular mode-coupling theory.

Abstract

We apply to a liquid of linear molecules the semischematic mode-coupling model, previously introduced to describe the center of mass (COM) slow dynamics of a network-forming molecular liquid. We compare the theoretical predictions and numerical results from a molecular dynamics simulation, both for the time and the wave-vector dependence of the COM density-density correlation function. We discuss the relationship between the presented analysis and the results from an approximate solution of the equations from molecular mode-coupling theory [R. Schilling and T. Scheidsteger, Phys. Rev. E 56 2932 (1997)].