---
res:
  bibo_abstract:
  - 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.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Bingqing
      foaf_name: Cheng, Bingqing
      foaf_surname: Cheng
      foaf_workInfoHomepage: http://www.librecat.org/personId=cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
    orcid: 0000-0002-3584-9632
  - foaf_Person:
      foaf_givenName: Gareth A.
      foaf_name: Tribello, Gareth A.
      foaf_surname: Tribello
  - foaf_Person:
      foaf_givenName: Michele
      foaf_name: Ceriotti, Michele
      foaf_surname: Ceriotti
  bibo_doi: 10.1063/1.4997180
  bibo_issue: '10'
  bibo_volume: 147
  dct_date: 2017^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/0021-9606
  - http://id.crossref.org/issn/1089-7690
  dct_language: eng
  dct_publisher: AIP Publishing@
  dct_title: 'The Gibbs free energy of homogeneous nucleation: From atomistic nuclei
    to the planar limit@'
  fabio_hasPubmedId: '28915742'
...