---
_id: '9660'
abstract:
- lang: eng
  text: In this paper we discuss how the information contained in atomistic simulations
    of homogeneous nucleation should be used when fitting the parameters in macroscopic
    nucleation models. We show how the number of solid and liquid atoms in such simulations
    can be determined unambiguously by using a Gibbs dividing surface and how the
    free energy as a function of the number of solid atoms in the nucleus can thus
    be extracted. We then show that the parameters (the chemical potential, the interfacial
    free energy, and a Tolman correction) of a model based on classical nucleation
    theory can be fitted using the information contained in these free-energy profiles
    but that the parameters in such models are highly correlated. This correlation
    is unfortunate as it ensures that small errors in the computed free energy surface
    can give rise to large errors in the extrapolated properties of the fitted model.
    To resolve this problem we thus propose a method for fitting macroscopic nucleation
    models that uses simulations of planar interfaces and simulations of three-dimensional
    nuclei in tandem. We show that when the chemical potentials and the interface
    energy are pinned to their planar-interface values, more precise estimates for
    the Tolman length are obtained. Extrapolating the free energy profile obtained
    from small simulation boxes to larger nuclei is thus more reliable.
article_number: '104707'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Gareth A.
  full_name: Tribello, Gareth A.
  last_name: Tribello
- first_name: Michele
  full_name: Ceriotti, Michele
  last_name: Ceriotti
citation:
  ama: 'Cheng B, Tribello GA, Ceriotti M. The Gibbs free energy of homogeneous nucleation:
    From atomistic nuclei to the planar limit. <i>The Journal of Chemical Physics</i>.
    2017;147(10). doi:<a href="https://doi.org/10.1063/1.4997180">10.1063/1.4997180</a>'
  apa: 'Cheng, B., Tribello, G. A., &#38; Ceriotti, M. (2017). The Gibbs free energy
    of homogeneous nucleation: From atomistic nuclei to the planar limit. <i>The Journal
    of Chemical Physics</i>. AIP Publishing. <a href="https://doi.org/10.1063/1.4997180">https://doi.org/10.1063/1.4997180</a>'
  chicago: 'Cheng, Bingqing, Gareth A. Tribello, and Michele Ceriotti. “The Gibbs
    Free Energy of Homogeneous Nucleation: From Atomistic Nuclei to the Planar Limit.”
    <i>The Journal of Chemical Physics</i>. AIP Publishing, 2017. <a href="https://doi.org/10.1063/1.4997180">https://doi.org/10.1063/1.4997180</a>.'
  ieee: 'B. Cheng, G. A. Tribello, and M. Ceriotti, “The Gibbs free energy of homogeneous
    nucleation: From atomistic nuclei to the planar limit,” <i>The Journal of Chemical
    Physics</i>, vol. 147, no. 10. AIP Publishing, 2017.'
  ista: 'Cheng B, Tribello GA, Ceriotti M. 2017. The Gibbs free energy of homogeneous
    nucleation: From atomistic nuclei to the planar limit. The Journal of Chemical
    Physics. 147(10), 104707.'
  mla: 'Cheng, Bingqing, et al. “The Gibbs Free Energy of Homogeneous Nucleation:
    From Atomistic Nuclei to the Planar Limit.” <i>The Journal of Chemical Physics</i>,
    vol. 147, no. 10, 104707, AIP Publishing, 2017, doi:<a href="https://doi.org/10.1063/1.4997180">10.1063/1.4997180</a>.'
  short: B. Cheng, G.A. Tribello, M. Ceriotti, The Journal of Chemical Physics 147
    (2017).
date_created: 2021-07-15T08:13:29Z
date_published: 2017-09-14T00:00:00Z
date_updated: 2023-02-23T14:04:02Z
day: '14'
doi: 10.1063/1.4997180
extern: '1'
external_id:
  arxiv:
  - '1703.06062'
  pmid:
  - '28915742'
fulldoi: https://doi.org/10.1063/1.4997180
intvolume: '       147'
issue: '10'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://pure.qub.ac.uk/en/publications/the-gibbs-free-energy-of-homogeneous-nucleation-from-atomistic-nuclei-to-the-planar-limit(4599cdb4-dcc4-4522-8763-7b2a165ebf12).html
month: '09'
oa: 1
oa_version: Submitted Version
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
  eissn:
  - 1089-7690
  issn:
  - 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to
  the planar limit'
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 147
year: '2017'
...