M. Tarek et Ml. Klein, MOLECULAR-DYNAMICS STUDY OF 2-COMPONENT SYSTEMS - THE SHAPE AND SURFACE-STRUCTURE OF WATER ETHANOL DROPLETS/, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(46), 1997, pp. 8639-8642
Molecular dynamics simulations have been performed at T = 260 K on thr
ee different sized ethanol/water droplets with a mole fraction of etha
nol x = 12%. The calculations were initiated from near spherical confi
gurations taken from simulations of the bulk mixture with the same com
position. The results are discussed in comparison to the microphysical
models used in nucleation theories. For the droplet having a comparab
le size to the so-called ''critical'' cluster, all the ethanol molecul
es 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 pres
ent discrepancy between the predicted and calculated rates of nucleati
on for ethanol/water droplets.