Evaluating nucleation rates in direct simulations.

J Chem Phys

Institut für Physikalische Chemie, Universität zu Köln, Luxemburger Strasse 116, 50939 Cologne, Germany.

Published: February 2009

We compare different methods for obtaining nucleation rates from molecular dynamics simulations of nucleation, using the condensation of Lennard-Jones argon as an example. All methods yield the same nucleation rate at the conditions where they can be applied correctly, with discrepancies smaller than a factor of 2. We critically examine the different approaches and highlight their respective strengths and possible limitations.

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http://dx.doi.org/10.1063/1.3072794DOI Listing

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