Replica exchange Monte Carlo applied to hard spheres.
In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HSs). The idea behind the proposal is expanding volume instead of increasing temperature to let crowded systems characterized by dominant repulsive interactions to unblock, and so, to produce sampling from disjoint configurations. The method produces, in a single parallel run, the complete HS equation of state. Thus, the first order fluid-solid transition is captured. The obtained results well agree with previous calculations. This approach seems particularly useful to treat purely entropy-driven systems such as hard body and nonadditive hard mixtures, where temperature plays a trivial role.
Odriozola
Gerardo
G
Programa de Ingeniería Molecular, Instituto Mexicano del Petróleo, Lázaro Cárdenas 152, 07730 Mexico, D. F., Mexico. godriozo@imp.mx