Variational Umbrella Seeding for Calculating Nucleation Barriers

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 of 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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Cited by in corpus (7)

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• Crystal Nucleation Kinetics and Mechanism: Influence of Interaction Potential
• Kinetic phase diagram for two-step nucleation in colloid-polymer mixtures
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