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

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

1998-06-09

arxiv.org/abs/cond-mat/9806124v1

J.Non-Cryst.Solids 235-237 (1998), 106-114

Physics

Condensed Matter

Disordered Systems and Neural Networks

8 pages of Latex, 10 figures, 1 table

Scientific paper

10.1016/S0022-3093(98)00633-4

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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