Department of Chemistry
Date of this Version
3-1-2007
Abstract
A molecular dynamics simulation of vapor phase nucleation has been performed with 40 000 Lennard-Jones particles for the target gas and 0–160 000 particles for the carrier gas. Three carrier gas models are adopted, including a soft-core model, a Lennard-Jones model, and a modified Lennard-Jones model in which the attractive interaction can be adjusted. The effect of the carrier-gas pressure is assessed through computing and comparing the rate of nucleation and cluster size distribution. It is found that the effect of the carrier-gas pressure can be strongly dependent on the carrier-gas model. A positive effect _enhancement of the nucleation rate_ is found with the soft-core potential model, whereas negligible effect is found with the Lennard-Jones potential model. For the modified Lennard-Jones potential with a weak attractive interaction, the carrier-gas effect is positive. However, the effect is negligible with a stronger attractive interaction between the target and carrier-gas particles. A reason for the negligible effect is that the carrier-gas particles are adsorbed on the cluster surface when the density of target and carrier-gas particles are comparable. When the density of carrier-gas particles are four times that of the target particles, the carrier-gas particles tend to mix with the target particles in the clusters.
Comments
Published by American Institute of Physics. J. Chem. Physics 126, 124320 2007. ©2007 American Institute of Physics. Permission to use. http://jcp.aip.org/.