AI Article Synopsis
- Using molecular dynamics simulations, we analyze the nucleation rates of hard spheres, even overcoming significant nucleation barriers up to 28 kBT.
- Our results provide a solid validation of nucleation rates derived from both rare-event methods and classical nucleation theory.
- The nucleation rates we obtained align closely with previous studies by Filion et al. and Espinosa et al., confirming the reliability of our approach.
Article 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)].
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| http://dx.doi.org/10.1063/5.0165159 | DOI Listing |
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