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Molecular theory and computer simulation of vapor phase nucleation

Kwang Jin Oh, University of Nebraska - Lincoln

Abstract

Two Monte Carlo simulation methods incorporating cluster-cluster interactions have been proposed to calculate formation free energy of clusters and barrier to the nucleation in supersaturated vapors since the barrier height is a key element in understanding nucleation. One is a large system method involving Monte Carlo simulation of a large number of molecules. The other is a small system method involving Monte Carlo simulation of a single cluster. Both methods are developed based on the physical cluster theory in which the supersaturated vapor is viewed as a mixture of physical clusters of various sizes. The methods have been employed to study uniform electric field effect on nucleation in dipolar stockmayer fluid and water, ion-induced nucleation of water and methanol, and carrier-gas effects on nucleation of water. ^

Subject Area

Chemistry, Physical

Recommended Citation

Oh, Kwang Jin, "Molecular theory and computer simulation of vapor phase nucleation" (2000). ETD collection for University of Nebraska - Lincoln. AAI9977009.
http://digitalcommons.unl.edu/dissertations/AAI9977009

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