Relaxation dynamics in small clusters: A modified Monte Carlo approach

✍ Scribed by Barnana Pal

• Book ID: 104021741
• Publisher: Elsevier Science
• Year: 2008
• Tongue: English
• Weight: 506 KB
• Volume: 227
• Category: Article
• ISSN: 0021-9991
• DOI: 10.1016/j.jcp.2007.11.007

✦ Synopsis

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 (s), measured in terms of Monte Carlo Steps (MCS) per particle, vary inversely with the square root of system temperature ( p T) and pressure (P); s / (P p T) À1 . From this a realistic correlation between MCS and time has been predicted.