Methane Hydrates

image025Description: Gas clathrates are viable energy resources. Methane stored in naturally occurring clathrates potentially hold enough methane to ensure supply for many years; methane clathrates are also known to cause blockage in the natural gas pipelines. Clathrates have also been discussed as possible storage sites in CO2 sequestration. Although these have been known about for over a century, there is little known about the clusters on an atomistic scale and what structural properties are critical in the formation and dissipation of gas clathrates.

Goals: The goals of this project are to apply computational techniques to determine the properties under which clathrates may be utilized as effective energy sources. QM calculations are used to determine stable clathrate structures and to calculate the interaction energy between the gas and the clathrate shell. MC simulations map out the phase diagram of the clathrate and provide structural information on the average configurations of the clathrates under their naturally occurring conditions. Together, these simulations will provide an understanding of the formation, dissipation, and gas exchange of clathrates from a thermodynamic and structural viewpoint.