Local equilibrium in stationary states by molecular dynamics

Abstract

I have further developed a molecular-dynamics technique, based on the introduction of stochastic boundary conditions, which had been used previously to simulate stationary nonequilibrium states. By simulating two symmetrical thermal gradients, periodic boundary conditions can be used in all directions. In this way unphysical effects of the thermal walls, existing in the previous version of the technique, have been eliminated. The local equilibrium hypothesis has been verified throughout the whole region of the thermal gradient. The new technique seems suited to study the correlation of dynamical variables in stationary nonequilibrium states.