Brute-force nucleation rates of hard spheres compared with rare-event methods and classical nucleation theory
Willem Gispen, Marjolein Dijkstra
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)].
Topics & Concepts
NucleationClassical nucleation theoryHard spheresStatistical physicsEvent (particle physics)Materials scienceClassical mechanicsPhysicsTheoretical physicsThermodynamicsQuantum mechanicsMaterial Dynamics and Propertiesnanoparticles nucleation surface interactionsTheoretical and Computational Physics