Heat Transfer Predictions for Micro-/Nanochannels at the Atomistic Level Using Combined Molecular Dynamics and Monte Carlo Techniques

The thermal behavior of a gas confined between two parallel walls is investigated. Wall effects such as hydrophobic or hydrophilic wall interactions are studied, and the effect on the heat flux and other characteristic parameters such as density and temperature is shown. For a dilute gas, the dependence on gas-wall interactions of the temperature profile between the walls for the incident and reflected molecules is obtained using molecular dynamics (MD). From these profiles, the effective accommodation coefficients for different interactions and different mass fluid/wall ratio are derived. We show that Monte Carlo (MC) with Maxwell boundary conditions based on the accommodation coefficient gives good results for heat flux predictions when compared with pure molecular dynamics simulations. We use these effective coefficients to compute the heat flux predictions for a dense gas using MD and MC with Maxwell-like boundary conditions.