Simulations of Thermodynamics and Kinetics on Rough Energy Landscapes with Milestoning

被引:11
作者
Bello-Rivas, Juan M. [1 ]
Elber, Ron [2 ]
机构
[1] Univ Texas Austin, Inst Computat Engn & Sci, Austin, TX 78712 USA
[2] Univ Texas Austin, Inst Computat Engn & Sci, Dept Chem, Austin, TX 78712 USA
关键词
molecular dynamics; ergodicity; glasses; milestoning; first passage times; TIME;
D O I
10.1002/jcc.24039
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We investigated by computational means the kinetics and stationary behavior of stochastic dynamics on an ensemble of rough two-dimensional energy landscapes. There are no obvious separations of temporal scales in these systems, which constitute a simple model for the behavior of glasses and some biomaterials. Even though there are significant computational challenges present in these systems due to the large number of metastable states, the Milestoning method is able to compute their kinetic and thermodynamic properties exactly. We observe two clearly distinguished regimes in the overall kinetics: one in which diffusive behavior dominates and another that follows an Arrhenius law (despite the absence of a dominant barrier). We compare our results with those obtained with an exactly-solvable one-dimensional model, and with the results from the rough one-dimensional energy model introduced by Zwanzig. (C) 2015 Wiley Periodicals, Inc.
引用
收藏
页码:602 / 613
页数:12
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