Multicomponent dynamical nucleation theory and sensitivity analysis

Shawn M. Kathmann

doi:10.1063/1.1695323

2004-05-15

PRE

Shawn M. Kathmann *

Gregory K. Schenter

Bruce C. Garrett

DOI：10.1063/1.1695323

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摘要

En 中文

Vapor to liquid multicomponent nucleation is a dynamical process governed by a delicate interplay between condensation and evaporation. Since the population of the vapor phase is dominated by monomers at reasonable supersaturations, the formation of clusters is governed by monomer association and dissociation reactions. Although there is no intrinsic barrier in the interaction potential along the minimum energy path for the association process, the formation of a cluster is impeded by a free energy barrier. Dynamical nucleation theory provides a framework in which equilibrium evaporation rate constants can be calculated and the corresponding condensation rate constants determined from detailed balance. The nucleation rate can then be obtained by solving the kinetic equations. The rate constants governing the multistep kinetics of multicomponent nucleation including sensitivity analysis and the potential influence of contaminants will be presented and discussed. (C) 2004 American Institute of Physics.

Keyword:

TRANSITION-STATE THEORY

VAPOR-LIQUID NUCLEATION

LENNARD-JONES SYSTEM

SULFURIC-ACID

BINARY NUCLEATION

HOMOGENEOUS NUCLEATION

NUMERICAL-CALCULATION

PHASE NUCLEATION

WATER

KINETICS

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期刊

Journal of Chemical Physics

IF:

3.1

论文数:

7.2W

被引数:

23.2W

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