Simulations of thermodynamics and kinetics on rough energy landscapes with milestoning.
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. © 2015 Wiley Periodicals, Inc.
Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas, 78712.
Juan M
JM
Bello-Rivas
Department of Chemistry, Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas, 78712.
Ron
R
Elber
D001672:Biocompatible Materials / Q000737:chemistry; D003198:Computer Simulation; D005898:Glass / Q000737:chemistry; D007700:Kinetics; D008956:Models, Chemical; D013269:Stochastic Processes; D013816:Thermodynamics
D001672:Biocompatible Materials
ergodicity; first passage times; glasses; milestoning; molecular dynamics