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

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.