Bridging the gap between atomistic and macroscopic models of homogeneous nucleation

Cheng B, Ceriotti M. 2017. Bridging the gap between atomistic and macroscopic models of homogeneous nucleation. The Journal of Chemical Physics. 146(3), 034106.


Journal Article | Published | English

Scopus indexed
Author
Cheng, BingqingIST Austria ; Ceriotti, Michele
Abstract
Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms, by capturing the microscopic configurations of all the atoms. In this paper, we introduce a thermodynamic model that links macroscopic theories and atomic-scale simulations and thus provide a simple and elegant framework for testing the limits of classical nucleation theory.
Publishing Year
Date Published
2017-01-21
Journal Title
The Journal of Chemical Physics
Volume
146
Issue
3
Article Number
034106
ISSN
eISSN
IST-REx-ID

Cite this

Cheng B, Ceriotti M. Bridging the gap between atomistic and macroscopic models of homogeneous nucleation. The Journal of Chemical Physics. 2017;146(3). doi:10.1063/1.4973883
Cheng, B., & Ceriotti, M. (2017). Bridging the gap between atomistic and macroscopic models of homogeneous nucleation. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/1.4973883
Cheng, Bingqing, and Michele Ceriotti. “Bridging the Gap between Atomistic and Macroscopic Models of Homogeneous Nucleation.” The Journal of Chemical Physics. AIP Publishing, 2017. https://doi.org/10.1063/1.4973883.
B. Cheng and M. Ceriotti, “Bridging the gap between atomistic and macroscopic models of homogeneous nucleation,” The Journal of Chemical Physics, vol. 146, no. 3. AIP Publishing, 2017.
Cheng B, Ceriotti M. 2017. Bridging the gap between atomistic and macroscopic models of homogeneous nucleation. The Journal of Chemical Physics. 146(3), 034106.
Cheng, Bingqing, and Michele Ceriotti. “Bridging the Gap between Atomistic and Macroscopic Models of Homogeneous Nucleation.” The Journal of Chemical Physics, vol. 146, no. 3, 034106, AIP Publishing, 2017, doi:10.1063/1.4973883.
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PMID: 28109231
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