Brute-force nucleation rates of hard spheres compared with rare-event methods and classical nucleation theory

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Abstract

We determine nucleation rates of hard spheres using brute-force molecular dynamics simulations. We overcome nucleation barriers of up to 28 kBT, leading to a rigorous test of nucleation rates obtained from rare-event methods and classical nucleation theory. Our brute-force nucleation rates show excellent agreement with umbrella sampling simulations by Filion et al. [J. Chem. Phys. 133, 244115 (2010)] and seeding simulations by Espinosa et al. [J. Chem. Phys. 144, 034501 (2016)].

Original languageEnglish
Article number086101
Pages (from-to)1-3
Number of pages3
JournalThe Journal of chemical physics
Volume159
Issue number8
DOIs
Publication statusPublished - 28 Aug 2023

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