Molecular dynamics study of the processes in the vicinity of the n-dodecane vapour/liquid interface

Abstract

Molecular dynamics (MD) simulation is used to study the evaporation and condensation of n-dodecane (C12H26), the closest approximation to Diesel fuel. The interactions in chain-like molecular structures are modelled using an optimised potential for liquid simulation (OPLS). The thickness of the transition layer between the liquid and vapour phases at equilibrium is estimated. It is shown that molecules at the liquid surface need to obtain relatively large translational energy to evaporate. The vapour molecules with large translational energy can easily penetrate deeply into the transition layer and condense in the liquid phase. The evaporation/condensation coefficient is estimated and the results are shown to be compatible with the previous estimates based on the MD analysis and the estimate based on the transition state theory. The velocity distribution functions of molecules at the liquid-vapour equilibrium state are found in the liquid phase, interface, and the vapour phase. These functions in the liquid phase and at the interface are shown to be close to isotropic Maxwellian for all velocity components. The velocity distribution function in the vapour phase is shown to be close to bi-Maxwellian with the temperature for the distribution normal to the interface being larger than the one for the distribution parallel to the interface.