Monte Carlo calculations of the free energy of ice-like structures using the self-referential method

Monte Carlo calculations of the free energy of ice-like structures using the self-referential method

The self-referential method is a recently developed technique to compute the free energy of molecular crystals. In this paper, the method is extended to systems composed of nonlinear rigid molecules and applied to obtain the Helmholtz free energy of ice VII, hexagonal ice, cubic ice, and the Gibbs f...

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Bibliographic Details
Published in:Molecular simulation Vol. 37; no. 4; pp. 284 - 292
Main Authors: Atamas, Alexander, Koudriachova, Marina V., de Leeuw, Simon W., Sweatman, Martin B.
Format: Journal Article
Language:English
Published: Taylor & Francis Group 01-04-2011
Subjects:
clathrate
Clathrate hydrates
Computer simulation
Crystals
Free energy
ice
Mathematical analysis
Methane
Molecular structure
Monte Carlo
Monte Carlo methods
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Summary:The self-referential method is a recently developed technique to compute the free energy of molecular crystals. In this paper, the method is extended to systems composed of nonlinear rigid molecules and applied to obtain the Helmholtz free energy of ice VII, hexagonal ice, cubic ice, and the Gibbs free energy of the empty structure I (sI) clathrate hydrate and fully occupied methane sI. It is shown that the method provides a viable alternative to other techniques to determine the free energy of solids. Good agreement with available reference literature data is found. We expect that the technique can be applied to a wide range of molecular crystals.
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ISSN:0892-7022
1029-0435
DOI:10.1080/08927022.2010.543976