Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules.

ABSTRACT: Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorption properties of nanoporous materials and are critical for the in silico identification of promising materials for a variety of gas storage and chemical separation applications. In this work we demonstrate that a well-known biasing technique, known as "flat-histogram" sampling, can be combined with temperature extrapolation of the free energy landscape to efficiently provide significantly more useful thermodynamic information than standard open ensemble MC simulations. Namely, we can accurately compute the isosteric heat of adsorption and

SUBMITTER: Witman M 

PROVIDER: S-EPMC7489491 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature