Clathrate hydrates modelled with classical density functional theory coupled with a simple lattice gas and van der Waals-Platteeuw theory

Abstract

Predicting clathrate hydrate phase equilibria is of interest in the area of natural gas exploitation. This proof of concept study presents the application of a simple lattice gas model and classical density functional theory coupled with van der Waals-Platteeuw theory to predict clathrate hydrate phase equilibria for several different hydrate-forming gas species. The dissociation pressure curve is predicted using adsorption isotherms predicted for the gas species in the crystal hydrate lattice. Comparisons are made between predicted phase equilibria (and other properties) and available experimental data.

Keywords:

• Adsorption
• density functional theory
• phase equilibria

Acknowledgements

The authors would like to thank the NRF Focus Area Programme and the NRF Thuthuka Programme.