Canonical molecular dynamics simulation

Abstract

In this paper we present a new formulation for the simulation of a Canonical Molecular Dynamics Ensemble. This approach is phenomenological and it is formulated in terms of the square and the power of the interacting forces. The model is designed to have a minimal effect on the natural evolution of the dynamical properties. The system evolves in such a way that it is not necessary to impose nonphysical constraints to achieve the prescribed temperature. As a bonus the model gives during the process of simulation some useful relations between physical quantities of the hydrodynamic theory and those which are directly measured in the laboratory. The model is tested on liquid argon. The comparison with the experimental data validates the model assumptions.