DOI: 10.1063/1.3072794. Evaluating nucleation rates in direct simulations

Evaluating nucleation rates in direct simulations

10.1063/1.3072794

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We compare different methods for obtaining nucleation rates from molecular dynamics simulations of nucleation, using the condensation of Lennard-Jones argon as an example. All methods yield the same nucleation rate at the conditions where they can be applied correctly, with discrepancies smaller than a factor of 2. We critically examine the different approaches and highlight their respective strengths and possible limitations.

Bibliography

Chkonia, G., WÃ¶lk, J., Strey, R., Wedekind, J., & Reguera, D. (2009). Evaluating nucleation rates in direct simulations. The Journal of Chemical Physics, 130(6).

Authors 5

Guram Chkonia (first)
Judith Wölk (additional)
Reinhard Strey (additional)
Jan Wedekind (additional)
David Reguera (additional)

References 21 Referenced 90

{'volume-title': 'Metastable Liquids: Concepts and Principles', 'year': '1996', 'key': '2023071501541346000_c1'} / Metastable Liquids: Concepts and Principles (1996)
{'volume-title': 'Homogeneous Nucleation Theory; The Pretransition Theory of Vapor Condensation', 'year': '1974', 'key': '2023071501541346000_c2'} / Homogeneous Nucleation Theory; The Pretransition Theory of Vapor Condensation (1974)
{'edition': '2nd ed.', 'volume-title': 'Understanding Molecular Simulation', 'year': '2002', 'key': '2023071501541346000_c3'} / Understanding Molecular Simulation (2002)
{'volume-title': 'Computer Simulation of Liquids', 'year': '1989', 'key': '2023071501541346000_c4'} / Computer Simulation of Liquids (1989)
10.1063/1.2734964 / J. Chem. Phys. (2007)
10.1063/1.2402167 / J. Chem. Phys. (2006)
10.1063/1.2752154 / J. Chem. Phys. (2007)
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10.1063/1.2740269 / J. Chem. Phys. (2007)
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10.1063/1.477509 / J. Chem. Phys. (1998)
10.1103/RevModPhys.62.251 / Rev. Mod. Phys. (1990)
{'key': '2023071501541346000_c16'}
10.1016/j.jaerosci.2005.03.011 / J. Aerosol Sci. (2005)
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Dates

Type	When
Created	16 years, 6 months ago (Feb. 12, 2009, 8:56 p.m.)
Deposited	2 years, 1 month ago (July 14, 2023, 9:54 p.m.)
Indexed	3 weeks, 3 days ago (July 30, 2025, 6:52 a.m.)
Issued	16 years, 6 months ago (Feb. 12, 2009)
Published	16 years, 6 months ago (Feb. 12, 2009)
Published Online	16 years, 6 months ago (Feb. 12, 2009)
Published Print	16 years, 6 months ago (Feb. 14, 2009)

Funders 0

None

BibTeX

@article{Chkonia_2009, title={Evaluating nucleation rates in direct simulations}, volume={130}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3072794}, DOI={10.1063/1.3072794}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Chkonia, Guram and Wölk, Judith and Strey, Reinhard and Wedekind, Jan and Reguera, David}, year={2009}, month=feb }

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