Novel Hybrid Simulations for Heat Transfer at Atomistic Level

Hybrid simulations are used to overcome length and time scale limitations of atomistic simulations for problems involving multi-fluid dynamics in the presence of multi-fluid interfaces. An overview of hybrid atomistic-continuum for the treatment of dense fluid problems with emphasis on the coupling of molecular dynamics (MD) with continuum methods is given. A new hybrid approach coupling MD with a stochastic particles simulation approach based on Monte Carlo (MC) simulation is further described. The coupling in the hybrid MD-MC method is presented and simulation results are validated by comparing with pure MD simulation results of a system consisting of dense gas molecules confined between the walls of a micro/nano-channel. In the end, comparisons between accuracy and computational costs of MD, MC and hybrid MD-MC simulations are outlined. Flow and no-flow regimes are considered for comparisons and the predictions for heat transfer in micro/nano-channel cooling applications are discussed.