Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former.
作者： Thomas F. Middleton , David J. Wales
DOI: 10.1063/1.1690241
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摘要: We present results from kinetic Monte Carlo (KMC) simulations of diffusion in a model glass former. find that the constants obtained KMC have Arrhenius temperature dependence, while correct behavior, molecular dynamics simulations, can be super-Arrhenius. conclude discrepancy is due to undersampling higher-lying local minima runs. suggest relevant connectivity on potential energy surface proportional density minima, which determines "inherent structure entropy." The changing with may produce correlation between and thermodynamics.
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