Molecular dynamics–continuum hybrid simulation for condensation of gas flow in a microchannel

Abstract

A molecular dynamics-continuum coupling method combining fluid flow and heat transfer is developed to study the condensation process of gas flow in a microchannel. The computational domain is decomposed into particle (P), continuum (C) and overlap (O) regions with solving approaches of molecular dynamics simulation, finite volume method and the developed coupling method, respectively. Continuities of momentum and energy in O region are ensured by constraint dynamics and the Langevin method. The validity of the developed method is confirmed by a good agreement between hybrid results and analytical solutions from two cases including the unsteady dynamical and thermal problems. For the condensation process of gas flow, the hybrid transient velocity and temperature fields indicate that the process does not progress smoothly but wavily with noticeable fluctuation, leading to oscillation in temperature field and recirculation flow in velocity field. Analysis based on heat and mass transfer is carried out in P region, and the Kapitza resistance and the thermal conductivity in liquid are obtained with the satisfying agreement with experimental data, which shows the availability of the developed model for the investigation on the thermal boundary resistance. The good performance had demonstrated that the developed coupling method and computational model are available to provide a multiscale overview in dynamical and thermal problems including phase-transition from nanoscale to microscale, which will show significantly potential in micro fluidics and thermal engineering.