Using clathrate hydrates for gas storage and gas-mixture separations: experimental and computational studies at multiple length scales

ABSTRACT

Clathrate hydrates have characteristic properties that render them attractive for a number of industrial applications. Of particular interest are the following two cases: (i) the incorporation of large amounts of gas molecules into the solid structure has resulted in considering hydrates as possible material for the storage/transportation of energy or environmental gases, and (ii) the selective incorporation of guest molecules into the solid structure has resulted in considering hydrates for gas-mixture separations. For the proper design of such industrial applications, it is essential to know accurately a number of thermodynamic, structural and transport properties. Such properties can either be measured experimentally or calculated at different scales that span the molecular scale-up to the continuum scale. By using clathrate hydrates as a particular case study, we demonstrate that performing studies at multiple length scales can be utilised in order to obtain properties that are essential to process design.

GRAPHICAL ABSTRACT

Keywords:

• Clathrate hydrate
• molecular dynamics
• grand canonical Monte Carlo
• experimental
• three-phase equilibria

Acknowledgments

This publication was made possible thanks to an NPRP award [NPRP 6–1547–2–632] from the Qatar National Research Fund (a member of The Qatar Foundation). The statements made herein are solely the responsibility of the authors. We are grateful to the High Performance Computing Center of Texas A&M University at Qatar, and to the High Performance Computing Cluster of the Environmental Research Laboratory (NCSR ‘Demokritos’) for generous computational resource allocation.

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

Ioannis N. Tsimpanogiannis http://orcid.org/0000-0002-3466-1873

Vasileios K. Michalis http://orcid.org/0000-0003-3070-3949

Othonas A. Moultos http://orcid.org/0000-0001-7477-9684

Athanassios K. Stubos http://orcid.org/0000-0001-8449-1932

Ioannis G. Economou http://orcid.org/0000-0002-2409-6831