The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit.

@article{Cheng2017TheGF,
  title={The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit.},
  author={Bingqing Cheng and Gareth A. Tribello and Michele Ceriotti},
  journal={The Journal of chemical physics},
  year={2017},
  volume={147 10},
  pages={
          104707
        }
}
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… Expand
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