M. Ferrario, G. Ciccotti, K. Binder (Eds.)'s Computer Simulations in Condensed Matter: From Materials to PDF

By M. Ferrario, G. Ciccotti, K. Binder (Eds.)

ISBN-10: 354035283X

ISBN-13: 9783540352839

ISBN-10: 3540352848

ISBN-13: 9783540352846

This wide and complete selection of lectures via world-leading specialists within the box introduces and reports all proper desktop simulation equipment and their functions in condensed subject platforms. quantity 2 deals surveys on numerical experiments conducted for a lot of structures, starting from fabrics sciences to chemical biology, together with supercooled beverages, spin glasses, colloids, polymers, liquid crystals, organic membranes and folding proteins.

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Additional resources for Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2

Sample text

Thus we can conclude that MCT does indeed predict correctly the crossover in the dynamics from the moderately glassy dynamics at intermediate temperatures 28 W. Kob to the very slow dynamics seen at low temperatures. To what extent the theory is also reliable (qualitatively or quantitatively) far below this crossover temperature is presently not really known and remains a subject of research for the future. 4 Conclusions Many of the properties of glass-forming systems are still not understood very well and many of them do not have a satisfactory theoretical explanation.

Therefore it is highly interesting to have a theory at hand that makes prediction for this correlator, and MCT is such a theory. As mentioned above, the Zwanzig-Mori formalism requires to have an explicit expression for the memory function (in the present case, the second-order memory function). Such an expression can be obtained by making the so-called “mode-coupling approximations”. The heart of these approximations is to replace in the expression for the (second order) memory function the operator (1 − P)L by the normal Liouville operator L and to factorize a four-point correlation function into a product of two-point correlation functions which are just F (q, t) [8, 31].

Nemoto (1996) Exchange Monte Carlo method and application to spin glass simulations. J. Phys. Soc. Japan, 65, p. 1604 33. R. Yamamoto and W. Kob (2000) Replica-exchange molecular dynamics simulation for supercooled liquids. Phys. Rev. E. 61, p. 5473. 34. W. Kob and H. C. Andersen (1994) Scaling Behavior in the ß-Relaxation Regime of a Supercooled Lennard-Jones Mixture. Phys. Rev. Lett. 73, p. 1376 35. W. Kob and H. C. Andersen (1995) Testing mode-coupling theory for a supercooled binary Lennard-Jones mixture: The van Hove correlation function.

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Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 by M. Ferrario, G. Ciccotti, K. Binder (Eds.)


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