Advancing fundamental understanding on formation and properties of clathrate hydrates of natural gases is crucial for flow assurance in petroleum pipelines, as well as in development of gas hydrates as an energy resource. Molecular level understanding of individual guest molecules inside hydrate cages is very important for determining hydrate properties. The shifts in characteristic vibrational frequencies upon enclathration provides fundamental understanding of the guest-host interactions and dynamics of guest molecules in hydrate cages. In this work quantum chemical simulations have been used to study geometry and vibrational frequencies of different guest molecules in various hydrate cages and compared with experimental Raman spectroscopy data. In addition, these simulations were also used to study the association energy of various guest molecules in hydrate cages. The association energy was then used to determine preferences of different guest molecules for different hydrate cages and compared with experimental data on hydrate cage occupancies.

Quantum chemical studies of gas hydrates

249th National Meeting (2015)

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