A modified Lowe–Andersen thermostat for a Lennard–Jones fluid

Abstract

To model the thermal interaction between two Lennard–Jones particles, we propose a few small modifications to the Lowe–Andersen thermostat, a well-known numerical thermostat that acts on selected pairs of particles. The simulation procedure suggested here is local and easy to implement, while retaining excellent temperature control even at low densities. But more importantly, it is no longer necessary to carry out and additional simulation just to determine the optimal value for the thermostat interaction radius and instead this value is computed directly during the main computer simulation. Because the thermostat is tailored to suit the rather popular Lennard–Jones potential we expect a widespread applicability of the thermal mechanism presented here.