Multicomponent dynamical nucleation theory and sensitivity analysis

Kathmann, Shawn M.; Schenter, Gregory K.; Garrett, Bruce C.
May 2004
Journal of Chemical Physics;5/15/2004, Vol. 120 Issue 19, p9133
Academic Journal
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 the the association process, the formation of a cluster is impeded by a free energy harrier. Dynamical nucleation theory provides a framework in which equilibrium evaporation rate constants can he calculated and the corresponding condensation rate constants determined from detailed balance. The nucleation rate can then he 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 he presented and discussed.


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