Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium

Bin Chen, J. Ilja Siepmann, Kwang J. Oh, Michael L. Klein

Research output: Contribution to journalArticlepeer-review

116 Scopus citations

Abstract

A novel Monte Carlo method is presented for the efficient simulation of vapor-liquid nucleation. The method is developed by integrating the aggregation-volume-bias Monte Carlo (AVBMC) algorithm into the other nucleation simulation approaches to enhance the sampling efficiency of cluster formations and destructions. The implementation of the method is described for nucleation simulations in the canonical, isobaric-isothermal, and grand canonical ensembles.

Original languageEnglish (US)
Pages (from-to)10903-10913
Number of pages11
JournalJournal of Chemical Physics
Volume115
Issue number23
DOIs
StatePublished - Dec 15 2001

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