Variational umbrella seeding for calculating nucleation barriers

Willem Gispen, Jorge R Espinosa, Eduardo Sanz, Carlos Vega, Marjolein Dijkstra

Research output: Contribution to journalArticleResearchpeer-review

Abstract

In this work, we introduce variational umbrella seeding, a novel technique for computing nucleation barriers. This new method, a refinement of the original seeding approach, is far less sensitive to the choice of order parameter for measuring the size of a nucleus. Consequently, it surpasses seeding in accuracy and umbrella sampling in computational speed. We test the method extensively and demonstrate excellent accuracy for crystal nucleation of nearly hard spheres and two distinct models of water: mW and TIP4P/ICE. This method can easily be extended to calculate nucleation barriers for homogeneous melting, condensation, and cavitation.

Original languageEnglish
JournalJournal of Chemical Physics
Volume160
Issue number17
DOIs
Publication statusPublished - 7 May 2024
Externally publishedYes

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