Molecular dynamics analysis of multiple site growth and coalescence effects on homogeneous and heterogeneous nucleations

D. Suh, Woong-Sup Yoon, M. Shibahara, S. Jung

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Homogeneous and heterogeneous nucleations were simulated by molecular dynamics (MD). The behavior of Lennard-Jones molecules was studied inside a liquid-gas system where all dimensions of the wall were periodic and a soft core carrier gas within the system controlled the temperature. In this study, the classical nucleation theory was found to underestimate the homogeneous nucleation rate by five orders of magnitude, which complies with other MD studies. The discrepancy in the nucleation rate between theory and simulation was mainly caused by the fundamental assumption that there are no volumetric interactions in the growth process. In this particular case, however, growth was observed at multiple sites due to Ostwald ripening and coalescence between nuclei by Brownian motion. Furthermore, even though the supersaturation ratio is inadequate for homogeneous nucleation, once a seed is introduced to the system, a cluster can be created. The addition of seeds not only enhances nucleation but also renders coalescence as an important nucleation mechanism in the earlier stages compared to homogeneous nucleation.

Original languageEnglish
Article number154523
JournalJournal of Chemical Physics
Volume128
Issue number15
DOIs
Publication statusPublished - 2008 Apr 28

Fingerprint

Coalescence
Dynamic analysis
coalescing
Molecular dynamics
Nucleation
nucleation
molecular dynamics
Seed
seeds
Gases
Ostwald ripening
Brownian movement
Supersaturation
supersaturation
gases
Molecules
nuclei
Liquids
liquids
molecules

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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Molecular dynamics analysis of multiple site growth and coalescence effects on homogeneous and heterogeneous nucleations. / Suh, D.; Yoon, Woong-Sup; Shibahara, M.; Jung, S.

In: Journal of Chemical Physics, Vol. 128, No. 15, 154523, 28.04.2008.

Research output: Contribution to journalArticle

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