A Method for Creating Thermal and Angular Momentum Fluxes in Nonperiodic Simulations

Abstract

We present a new reverse nonequilibrium molecular dynamics method that can be used with nonperiodic simulation cells. This method applies thermal and/or angular momentum fluxes between two arbitrary regions of the simulation and is capable of creating stable temperature and angular velocity gradients while conserving total energy and angular momentum. One particularly useful application is the exchange of kinetic energy between two concentric spherical regions, which can be used to generate thermal transport between nanoparticles and the solvent that surrounds them. The rotational couple to the solvent (a measure of interfacial friction) is also available via this method. As tests of the new method, we have computed the thermal conductivities of gold nanoparticles and water clusters, the interfacial thermal conductivity (G) of a solvated gold nanoparticle, and the interfacial friction of a variety of solvated gold nanostructures.