Inherent-Structure Dynamics and Diffusion in Liquids
统计力学
2009-10-31 v1
摘要
The self-diffusion constant D is expressed in terms of transitions among the local minima of the potential (inherent structure, IS) and their correlations. The formulae are evaluated and tested against simulation in the supercooled, unit-density Lennard-Jones liquid. The approximation of uncorrelated IS-transition (IST) vectors, D_{0}, greatly exceeds D in the upper temperature range, but merges with simulation at reduced T ~ 0.50. Since uncorrelated IST are associated with a hopping mechanism, the condition D ~ D_{0} provides a new way to identify the crossover to hopping. The results suggest that theories of diffusion in deeply supercooled liquids may be based on weakly correlated IST.
引用
@article{arxiv.cond-mat/0012066,
title = {Inherent-Structure Dynamics and Diffusion in Liquids},
author = {T. Keyes and J. Chowdhary},
journal= {arXiv preprint arXiv:cond-mat/0012066},
year = {2009}
}
备注
submitted to PRL