Atamas, Alexander and Koudriachova, Marina V. and de Leeuw, Simon W. and Sweatman, Martin B. (2011) Monte Carlo calculations of the free energy of ice-like structures using the self-referential method. Molecular Simulation, 37 (4). pp. 284-292. ISSN 0892-7022Full text not available in this repository. (Request a copy from the Strathclyde author)
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.
|Keywords:||free energy, Monte Carlo, ice, clathrate, molecular simulations, computer simulations, potential functions, crystalline solids, phase coexistence, liquid water, integration, model, equilibria, Chemical engineering, Modelling and Simulation, Materials Science(all), Chemical Engineering(all), Chemistry(all), Information Systems, Condensed Matter Physics|
|Subjects:||Technology > Chemical engineering|
|Department:||Faculty of Engineering > Chemical and Process Engineering|
|Depositing user:||Pure Administrator|
|Date Deposited:||13 May 2011 12:15|
|Last modified:||22 Mar 2017 11:23|