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

Christoph Theis·Rolf Schilling
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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.

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Christoph Theis, Rolf Schilling. 1998-06-09. Nonergodicity parameters for a molecular liquid: A comparison between mode coupling theory and simulation. https://doi.org/10.1016/s0022-3093(98)00633-4

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