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

D. Suh, W. Yoon, M. Shibahara, S. Jung

研究成果: Article

19 引用 (Scopus)

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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.

元の言語English
記事番号154523
ジャーナルJournal of Chemical Physics
128
発行部数15
DOI
出版物ステータスPublished - 2008

ASJC Scopus subject areas

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

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