Chemical Potential Calculations In Dense Liquids Using Metadynamics

Abstract

The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails.

5 pages, 2 figures, Ver 2: typos corrected, Ref. 10 year corrected

References in corpus (3)

• Canonical sampling through velocity-rescaling
• Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
• A Variational Approach to Enhanced Sampling and Free Energy Calculations

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