Thermal conductivity simulation using heat reservoirs

In this study we investigate the use of a modified form of Baranyai's original method to evaluate the thermal conductivity of a Lennard-Jones fluid. In this method the heat flux is generated by a linear temperature gradient driven by thermostatted heat baths (regions) within a rectangular simulation cell. We show that by using Nose-Hoover thermostats and a nearly symplectic integration technique, larger simulation time-steps may be used and that at conditions removed from the critical point, a single simulation (rather than a series of simulations at varying thermostat widths) may be used to obtain the thermal conductivity.