Variational umbrella seeding for calculating nucleation barriers.
J Chem Phys
; 160(17)2024 May 07.
Article
em En
| MEDLINE
| ID: mdl-38748001
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.
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MEDLINE
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article