DOI: 10.1063/5.0165159 ISSN:
Brute-force nucleation rates of hard spheres compared with rare-event methods and classical nucleation theory
Willem Gispen, Marjolein Dijkstra- Physical and Theoretical Chemistry
- General Physics and Astronomy
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)].