Proton disorder and the dielectric constant of type II clathrate hydrates.

Supporting information for: Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates

A Fugacity Approach for Prediction of Phase Equilibria of Methane Clathrate Hydrate in Structure H

In this communication, a thermodynamic model is presented to predict the dissociation conditions of structure H (sH) clathrate hydrates with methane as help gas. This approach is an extension of the Klauda and Sandler fugacity model (2000) for prediction of phase boundaries of sI and sII clathrate hydrates. The phase behavior of the water and hydrocarbon system is modeled using the Peng-Robinso...

Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates

We consider lattice dynamics methods for calculation of the free energy of clathrate hydrate phases, specifically the cubic structure I (sI), cubic structure II (sII), and hexagonal structure H (sH) phases, in the absence of guest molecules; water molecules are modeled with the TIP4P potential. We examine in particular the effects of finite size and proton disorder on the calculated free energi...

On the thermodynamic stability and structural transition of clathrate hydrates.

Gas mixtures of methane and ethane form structure II clathrate hydrates despite the fact that each of pure methane and pure ethane gases forms the structure I hydrate. Optimization of the interaction potential parameters for methane and ethane is attempted so as to reproduce the dissociation pressures of each simple hydrate containing either methane or ethane alone. An account for the structura...

Molecular Dynamics Simulations of Guest – Host Hydrogen Bonding in Structure I, Ii, and H Clathrate Hydrates

The standard picture is that clathrate hydrates form when hydrophobic guest molecules are compressed with water under high pressure-low temperature conditions. In the ice-like hydrate framework, water molecules form molecule-sized cavities that encapsulate the guests and minimize water-hydrophobic guest interactions. This picture, however, must be modified by observations that many water solubl...