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>100,000) 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.
R. Berardi, C. Zannoni, J. Lintuvuori, M. Wilson (2009). A soft-core Gay-Berne model for the simulation of liquid crystals by Hamiltonian replica exchange J.Chem.Phys., 131, 174107.1-6 (2009). THE JOURNAL OF CHEMICAL PHYSICS, 131, 174107-1-174107-6 [10.1063/1.3254019].
A soft-core Gay-Berne model for the simulation of liquid crystals by Hamiltonian replica exchange J.Chem.Phys., 131, 174107.1-6 (2009)
BERARDI, ROBERTO;ZANNONI, CLAUDIO;
2009
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>100,000) 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
