화학공학소재연구정보센터
Journal of Chemical Physics, Vol.119, No.23, 12569-12576, 2003
Molecular-dynamics simulations of the ethanol liquid-vapor interface
Molecular-dynamics computer simulations have been utilized to study the thermodynamic, structural, and dynamical properties of the liquid-vapor interface of ethanol as a function of temperature. Both the ethanol united-atom and the ethanol all-atom optimized potential models for liquid simulations (OPLS) have been investigated. For both potentials, the calculated ethanol surface tensions as a function of temperature and the orientation of ethanol molecules at the liquid-vapor interface are in agreement with the corresponding experimental data. However, given the degree of agreement between the experimental and simulation data, the OPLS all-atom model better represents the types of interactions present at the liquid-vapor interface of ethanol. In addition, for both potentials the self-diffusion constant of ethanol is found to be larger at the surface than in the bulk of the liquid. (C) 2003 American Institute of Physics.