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Stability of nanoparticles in solution : A statistical description of crystallization as a finite particle size effect in a lattice-gas model

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2019

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https://doi.org/10.1063/1.5063665
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The Journal of Chemical Physics. 2019, 150(5), 054504. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.5063665

Zusammenfassung

We employ the well-tempered parallel-bias metadynamics algorithm to study the stability of nanoparticles in a lattice gas for crystallization from solution. The model allows us to give a description for the transition from amorphous to crystalline nanoparticles by introducing parameters directly related to the surface tensions of the two phases and also the differences of the entropy per particle in each phase. By examining the parameter space, we find a critical cluster size of crystalline stability, whose temperature and size dependencies follow the Gibbs-Thomson equation. An additional melting point depression due to cluster surface fluctuations is observed, leading to a non-classical nucleation barrier of cluster growth.

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ISO 690SCHMID, Ralf, Peter NIELABA, 2019. Stability of nanoparticles in solution : A statistical description of crystallization as a finite particle size effect in a lattice-gas model. In: The Journal of Chemical Physics. 2019, 150(5), 054504. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.5063665
BibTex
@article{Schmid2019-02-07Stabi-45160,
  year={2019},
  doi={10.1063/1.5063665},
  title={Stability of nanoparticles in solution : A statistical description of crystallization as a finite particle size effect in a lattice-gas model},
  number={5},
  volume={150},
  issn={0021-9606},
  journal={The Journal of Chemical Physics},
  author={Schmid, Ralf and Nielaba, Peter},
  note={Article Number: 054504}
}
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