Molecular dynamics study on characteristics of reflection and condensation molecules at vapor-liquid equilibrium state

Abstract

The kinetic boundary condition (KBC) represents the evaporation or condensation of molecules at the vapor-liquid interface for molecular gas dynamics (MGD). When constructing the KBC, it is necessary to classify molecular motions into evaporation, condensation, and reflection in molecular-scale simulation methods. Recently, a method that involves setting the vapor boundary and liquid boundary has been used for classifying molecules. The position of the vapor boundary is related to the position where the KBC is applied in MGD analyses, whereas that of the liquid boundary has not been uniquely determined. Therefore, in this study, we conducted molecular dynamics simulations to discuss the position of the liquid boundary for the construction of KBCs. We obtained some variables that characterize molecular motions such as the positions that the molecules reached and the time they stayed in the vicinity of the interface. Based on the characteristics of the molecules found from these variables, we investigated the valid position of the liquid boundary. We also conducted an investigation on the relationship between the condensation coefficient and the molecular incident velocity from the vapor phase to the liquid phase. The dependence of the condensation coefficient on the incident velocity of molecules was confirmed, and the value of the condensation coefficient becomes small in the low-incident-velocity range. Furthermore, we found that the condensation coefficient in the non-equilibrium state shows almost the same value as that in the equilibrium state, although the corresponding velocity distribution functions of the incident velocity significantly differ from each other.