Output details
13 - Electrical and Electronic Engineering, Metallurgy and Materials
University of Sheffield : B - Materials Science and Engineering
Configurational temperature control for atomic and molecular systems
A new theoretical expression has been derived enabling temperature and pressure to be controlled in non-equilibrium molecular dynamics simulations through manipulation of coordinates rather than momenta. The method generalizes an earlier treatment we advanced and includes significant validation using highly accurate simulation data. This enables configurational temperature control to be extended to molecular simulations, including polymers and amino acids, and is easy to implement in software packages. This work has inspired a collaboration with Professor Bill Hoover (USA) (Hooverwilliam@yahoo.com), in which configurational measures of temperature are being explored for studying the highly non-equilibrium nature of a computer generated shockwave.
