화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.101, No.46, 8639-8642, 1997
Molecular dynamics study of two-component systems: The shape and surface structure of water/ethanol droplets
Molecular dynamics simulations have been performed at T = 260 K on three different sized ethanol/water droplets with a mole fraction of ethanol x = 12%. The calculations were initiated from near spherical configurations taken from simulations of the bulk mixture with the same composition. The results are discussed in comparison to the microphysical models used in nucleation theories. For the droplet having a comparable size to the so-called ''critical'' cluster, all the ethanol molecules repartition to the surface. The shapes and surface structure of the droplets have been characterized and exhibit increasing fluctuations with decreasing size. These two observations may help explain the present discrepancy between the predicted and calculated rates of nucleation for ethanol/water droplets.