Molecular dynamics study on evaporation and reflection of monatomic molecules to construct kinetic boundary condition in vapor–liquid equilibria

Abstract

Using molecular dynamics simulations, the present study investigates the precise characteristics of evaporating and reflecting monatomic molecules (argon) composing a kinetic boundary condition (KBC) in a vapor–liquid equilibria. We counted the evaporating and reflecting molecules utilizing two boundaries (vapor and liquid boundaries) proposed by the previous studies (Meland et al. in Phys Fluids 16:223–243, 2004; Gu et al. in Fluid Phase Equilib 297:77–89, 2010). In the present study, we improved the method using the two boundaries incorporating the concept of the spontaneously evaporating molecular mass flux. The present method allows us to count the evaporating and reflecting molecules easily, to investigate the detail motion of the evaporating and reflecting molecules, and also to evaluate the velocity distribution function of the KBC at the vapor–liquid interface, appropriately. From the results, we confirm that the evaporating and reflecting molecules in the normal direction to the interface have slightly faster and significantly slower average velocities than that of the Maxwell distribution at the liquid temperature, respectively. Also, the stall time of the reflecting molecules at the interphase that is the region in the vicinity of the vapor–liquid interface is much shorter than those of the evaporating molecules. Furthermore, we discuss our method for constructing the KBC that incorporates condensation and evaporation coefficients. Based on these results, we suggest that the proposed method is appropriate for investigating KBC in various nonequilibrium states or multi-component systems.