A New Monte Carlo Method for Direct Calculation of the Critical Size and the Formation Work of a Microdrop
- 1 September 1990
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 5 (3-4) , 119-132
- https://doi.org/10.1080/08927029008022126
Abstract
New Monte Carlo procedures in open ensembles are proposed. Non-stationary Markov chain procedure in the μl;pT - ensemble provides a direct estimation for the critical size of a condensation nucleus at given p and T. A stationary procedure in the μlpT ensemble with two allowed particle numbers n and n + 1 provides the direct way to calculate the chemical potential and Gibbs free energy of a cluster; in the grand canonical (μlVT) ensemble the same approach gives μl and the Helmholtz free energy. The same procedures are readily applicable to periodic systems representing bulk phases.Keywords
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