Molecular dynamics of homogeneous nucleation in the vapor phase of Lennard-Jones. III. Effect of carrier gas pressure

Kenji Yasuoka, X. C. Zeng

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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.

Original languageEnglish
Article number124320
JournalJournal of Chemical Physics
Volume126
Issue number12
DOIs
Publication statusPublished - 2007 Apr 8

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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