Density of states of a binary Lennard-Jones glass

被引:52
作者
Faller, R [1 ]
de Pablo, JJ
机构
[1] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA
[2] Univ Wisconsin, Dept Chem Engn, Madison, WI 53706 USA
关键词
D O I
10.1063/1.1594180
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to self-consistent estimates of the density of states, thereby giving rise to uniform internal-energy histograms. The method is applied to simulate the equilibrium, low-temperature thermodynamic properties of a widely studied glass former consisting of a binary mixture of Lennard-Jones particles. We show how a density-of-states algorithm can be combined with particle identity swaps and configurational bias techniques to study that system. Results are presented for the energy and entropy below the mode coupling temperature. (C) 2003 American Institute of Physics.
引用
收藏
页码:4405 / 4408
页数:4
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