Regresar

A PRIMER ON THE COMPUTER STHIIIATIUN OF ATOMIC FLUIDS BY MOLECULAR DYNAMICS

Abstract:

The molecular—scale simulation of matter began with the development of the Monte Carlo method by Metropolis, it El in 1953 [ll and continued with the development of molecular dynamics by Alder and Wainwright in 1059 [2]. Almost immediately these new ways of studying matter led to important and surprising discoveries. For example, the discovery of the fluid—solid phase transition in a system of hard spheres nullified the long—held belief that attractive intermolecular forces are necessary to prnduC9 a phase change. Another discovery was the 1ong—time tails on time correlation functions which provided direct evidence for previously unsuspPC [Pd long—time correlations in molecular motions. These and other ouch discoveries have proven to be of lasting value in fluid state research. Throughout the 1960's computer simulation in the hands of a few experts-made steady contributions to research on fluids …