Configurational properties of water clathrates: Monte Carlo and multidimensional integration versus the Lennard-Jones and Devonshire approximation

Article Abstract:

Research was conducted to examine the inadequacies related to the use of the spherically symmetric Lennard-Jones Devonshire smooth cell approximation. Multidimensional quadrature and Monte Carlo integrations were carried out for several water clathrate cavity geometries while accounting for the asymmetries of the host lattice using complete crystallographic structural data with effects included for multiple coordination shells. The Lennard-Jones Devonshire approximation was observed to yield quantitatively correct results for smaller guest molecules but completely incorrect results for larger guest molecules.

Usage, Clathrate compounds, Molecular sieves, Monte Carlo method, Monte Carlo methods, Electron configuration

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Accurate potentials for argon-water and methane-water interactions via ab initio methods and their application to clathrate hydrates

Article Abstract:

High level ab initio quantum mechanical calculations were used to determine the intermolecular potential energy surface between argon and water, corrected for many-body interactions, to predict monovariant and invariant phase equilibria for the argon hydrate and mixed methane-argon hydrate systems. Equilibrium predictions with an average absolute deviation of 3.4% for the mixed hydrate of argon and methane were made.

Industrial Gas Manufacturing, Industrial gases, Argon, Methane, Quantum theory, Quantum mechanics

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Application of the cell potential method to predict phase equilibria of multicomponent gas hydrate systems

Article Abstract:

The application of a cell potential method is presented in which the form of the guest-host interaction potential in clathrate hydrates is analytically determined. In atomistic modeling, potential parameters are sufficient to reproduce energies of ideal structures at low temperature, which can be calculated using ab initio methods or from the experiment.

Electric fields, Hydrates

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