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Simulations of thermodynamics and kinetics on rough energy landscapes with milestoning
Author(s) -
BelloRivas Juan M.,
Elber Ron
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24039
Subject(s) - metastability , statistical physics , thermodynamics , kinetics , kinetic energy , arrhenius equation , energy landscape , simple (philosophy) , stochastic modelling , physics , classical mechanics , mathematics , philosophy , epistemology , quantum mechanics , statistics
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.