Submicron droplet modeling using molecular dynamics

This paper discusses numerical methods appropriate for modeling submicron droplets using serial and parallel computers and presents results for both droplet evaporation and droplet collisions. The complete evaporation of a three-dimensional submicron droplet under subcritical conditions has been modelled using molecular dynamics. The two-phase system consisted of 2048 argon atoms modeled using a Lennard-Jones 12-6 potential distributed between a singlej droplet and its surrounding vapor. The system was first allowed to relax to equilibrium, then the droplet was evaporated by increasing the temperature of the vapor phase atoms at the boundaries of the system until only the vapor phase remained. The computed evaporation rate agrees with that predicted by Knudsen aerosol theory. The collision of two droplets is also modelled. Depending on the relative speed of the two droplets, the droplets either combine together into one larger droplet or disintegrate into individual atoms or clusters.