Relaxation dynamics in small clusters: A modified Monte Carlo approach

Relaxation dynamics in two-dimensional atomic clusters consisting of mono-atomic particles interacting through Lennard-Jones (L-J) potential has been investigated using Monte Carlo simulation. A modification of the conventional Metropolis algorithm is proposed to introduce realistic thermal motion of the particles moving in the interacting L-J potential field. The proposed algorithm leads to a quick equilibration from the nonequilibrium cluster configuration in a certain temperature regime, where the relaxation time (tau), measured in terms of Monte Carlo Steps (MCS) per particle, vary inversely with the square root of system temperature (root T) and pressure (P); tau alpha (P root T)(-1). From this a realistic correlation between MCS and time has been predicted. (c) 2007 Elsevier Inc. All rights reserved.