Constrained dynamics and its application to the isothermal-isobaric simulation of the supercooled-liquid/glass transition region

Abstract

Constrained dynamics is reviewed and generalized so that specified temporal variations of temperature and/or pressure may be implemented in the simulation of classical many-particle systems. This technique is applied to the study of glass formation of a rapidly quenched Lennard-Jones liquid at a constant and low pressure. The glass transition temperature is found to be approximately one-half the melting temperature for low external pressure. © 1986 American Chemical Society.