Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
116 (2002), S. 4275-4280
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Recently a theory of vapor-to-liquid phase nucleation was developed based on the kinetics of cluster formation and decomposition. The new method used variational transition state theory (VTST) to obtain the evaporation and condensation rate constants needed in the kinetic model of nucleation. VTST provides a means to systematically improve estimates of rate constants involved in the nucleation process. In the current work, we perform dynamical simulations of the condensation process, estimating the effective reactive cross section using a definition of a cluster that is determined from VTST. These calculations allow us to characterize dynamical corrections to the VTST rate constants. We find that for water cluster sizes ranging from 10–40 waters, VTST estimates of the condensation and evaporation rate constants using a spherical dividing surface require dynamical corrections that are approximately a factor of two. © 2002 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1448487
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