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A soft-core Gay-Berne model for the simulation of liquid crystals by Hamiltonian replica exchange. | LitMetric

A soft-core Gay-Berne model for the simulation of liquid crystals by Hamiltonian replica exchange.

J Chem Phys

Dipartimento di Chimica Fisica e Inorganica, Università di Bologna and INSTM, viale Risorgimento 4, 40136 Bologna, Italy.

Published: November 2009

AI Article Synopsis

Article Abstract

The Gay-Berne (GB) potential has proved highly successful in the simulation of liquid crystal phases, although it is fairly demanding in terms of resources for simulations of large (e.g., N>10(5)) systems, as increasingly required in applications. Here, we introduce a soft-core GB model, which exhibits both liquid crystal phase behavior and rapid equilibration. We show that the Hamiltonian replica exchange method, coupled with the newly introduced soft-core GB model, can effectively speed up the equilibration of a GB liquid crystal phase by frequent exchange of configurations between replicas, while still recovering the mesogenic properties of the standard GB potential.

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Source
http://dx.doi.org/10.1063/1.3254019DOI Listing

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