DOI: 10.1063/1.1451059. Understanding the sensitivity of nucleation kinetics: A case study on water

Understanding the sensitivity of nucleation kinetics: A case study on water

10.1063/1.1451059

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Small atomic or molecular clusters provide the bridge between vapor and liquid phases. Nucleation is a rare event process by which clusters of a new phase are produced. This process is inherently dynamic and as such the new phase cannot exist until an activation barrier is surmounted. Dynamical nucleation theory (DNT) utilizes variational transition state theory to provide a framework in which cluster evaporation and condensation rate constants can be determined directly. To date, the fundamental nature regarding the intrinsic instability of the kinetics of the nucleation process has eluded theoretical efforts. In this paper we present a sensitivity analysis of the homogeneous nucleation rate on kinetic parameters used in DNT. Moreover, several classical interaction potentials for water exist, most of which have been parametrized to reproduce some bulk properties of water at ambient conditions. Thus, an analysis was undertaken to explore what effects different water potentials have on the dynamical quantities relevant to nucleation. The implication of these results on future work will be discussed.

Bibliography

Kathmann, S. M., Schenter, G. K., & Garrett, B. C. (2002). Understanding the sensitivity of nucleation kinetics: A case study on water. The Journal of Chemical Physics, 116(12), 5046â5057.

Authors 3

Shawn M. Kathmann (first)
Gregory K. Schenter (additional)
Bruce C. Garrett (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 9:27 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:22 p.m.)
Indexed	11 months, 2 weeks ago (Sept. 6, 2024, 5:35 a.m.)
Issued	23 years, 5 months ago (March 22, 2002)
Published	23 years, 5 months ago (March 22, 2002)
Published Print	23 years, 5 months ago (March 22, 2002)

Funders 0

None

BibTeX

@article{Kathmann_2002, title={Understanding the sensitivity of nucleation kinetics: A case study on water}, volume={116}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1451059}, DOI={10.1063/1.1451059}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kathmann, Shawn M. and Schenter, Gregory K. and Garrett, Bruce C.}, year={2002}, month=mar, pages={5046–5057} }

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