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3 documents, page 1 of 1

Mode coupling approach to the ideal glass transition of molecular liquids: Linear molecules

The mode coupling theory (MCT) for the ideal liquid glass transition, which was worked out for simple liquids mainly by Gotze, Sjogren, and their co-workers, is extended to a molecular liquid of linear and rigid molecules. By use of the projection formalism of Zwanzig and Mori an equation of motion is derived for the correlators S[sub lm,l[sup (prime)]m[sup (prime)]]([bold q],t) of the tensorial one-particle density rho [sub lm]([bold q],t), which contains the orientational degrees of freedom...

Molecular dynamics simulations

Molecular simulations can provide a detailed picture of a desired chemical, physical, or biological process. It has been developed over last 50 years and is being used now to solve a large variety of problems in many different fields. In particular, quantum calculations are very helpful to study small systems at a high resolution where electronic structure of compounds is accounted for. Molecular dynamics simulations, in turn, are employed to study development of a certain molecular ensemble ...