Molecular Inclusion Compound R&D

Molecular inclusion compounds (e.g. clathrate hydrates, metal-organic frameworks (MOFs), hybrid MOFs) characterized by hydrogen/intermolecular bonding and cage-/channel-framework topologies are known to be able to host large quantities of gas molecules. Such compounds are found in nature - methane clathrates are abundant on the sea floor and in permafrost, CO₂ clathrates may exist on Mars, and H₂ clathrate may be present within the gas giant planets and their moons. Because of the differences in pressure/temperature stability, cage size, and framework/molecule interaction mechanisms, engineered molecular inclusion compounds may be uniquely effective for high-capacity gas storage applications and for gas separations.

L - Clathrate Structure, C - Metal Organic Frameworks, R - Distribution of Methane Hydrate Resources Worldwide
Click thumbnails to view larger images.

LANL researchers are actively involved in several research and development (R&D) projects related to molecular inclusion compounds. These include:

• Projects focused on storage of H₂ in molecular inclusion compounds including H2 clathrate and MOFs
• Projects focused on gas-hydrate clathrates, both in natural and engineered systems
• A project focused on separation of CO₂ from coal-fired power plant emissions

These projects use an integrated scientific approach that combines theoretical &/or continuum modeling, experimental synthesis, neutron diffraction, and chemical engineering methods. Experimental work informs the modeling which in turn guides future experimentation. Ultimately the fundamental information from experiments and theory is upscaled into engineered processes.