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Volume 195, 2016
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A variational approach to nucleation simulation

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Abstract

We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation. We examine the technical problems associated with this approach. Our results are very satisfactory and will pave the way for calculating the nucleation rates in many systems.

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Publication details

The article was received on 10 May 2016, accepted on 27 Jun 2016, published on 27 Jun 2016 and first published online on 27 Jun 2016


Article type: Paper
DOI: 10.1039/C6FD00127K
Citation: Faraday Discuss., 2016,195, 557-568
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    A variational approach to nucleation simulation

    P. M. Piaggi, O. Valsson and M. Parrinello, Faraday Discuss., 2016, 195, 557
    DOI: 10.1039/C6FD00127K

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