Accelerated molecular dynamics of infrequent events

被引:42
作者
Pal, S [1 ]
Fichthorn, KA [1 ]
机构
[1] Penn State Univ, Dept Chem Engn & Phys, University Pk, PA 16802 USA
基金
美国国家科学基金会;
关键词
molecular-dynamic (MD) simulation; Monte Carlo (MC) simulation; transition-state theory (TST); potential-energy surface;
D O I
10.1016/S1385-8947(99)00055-8
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
Diffusion of molecules in and on solid substrates often occurs as a series of hops between neighboring binding sites, or potential-energy minima. Simulation of this type of transport with molecular dynamics becomes challenging because the time between hops often exceeds times that can typically be probed with this computational technique. In this paper, we discuss a new method, which extends the time scale in molecular-dynamics simulations, while retaining nearly precise dynamic detail. A simple two-dimensional model has been used to explore the algorithm in detail. We also discuss the extension of the method to more complicated system, involving the diffusion of a Ag adatom on the AE (001) surface. (C) 1999 Elsevier Science S.A. All rights reserved.
引用
收藏
页码:77 / 83
页数:7
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