Verification of the inverted temperature gradient condition via molecular dynamics simulation

We perform molecular dynamics simulations to verify the critical condition for the existence of an inverted temperature profile in the vapor between two liquid slabs at slightly different temperatures. Reasonable agreement is found between the kinetic theory based condition and simulations. The deviation from theory can be explained by deviation from ideal gas behavior on which the kinetic condition is based and by deviation in the MD from diffuse boundary conditions, which are used in deriving the kinetic condition.