The 20th annual Symposium will be held on Thursday, April 23, 2009.

Molecular Dynamic Simulations of Methane Motion in Clathrate Hydrates Cages
Norris 100, 9:45 AM

Laura  Pollum,   '10 6
   Major: Chemistry
   Hometown: Ubly, MI

Sponsor(s): Lisa Lewis
Support: FURSCA-Bruce A., ’53 and Peggy Sale Kresge, ’53 Science Fellowship, National Science Foundation Research Experience for Undergraduates at the University of California-Irvine

Abstract: 
Clathrate hydrates comprise a body of inclusion compounds in which a highly ordered 3D lattice of water molecules forms in a hollow cage-like structure around small gas molecules. Clathrate hydrates containing combustible gases such as propane or methane have been synthesized and occur in nature, and clathrate hydrates are known to store such gases in high densities. Modeling the behavior of gases in clathrate hydrates is essential to understanding the clathrate systems and for the optimization and utilization of clathrate hydrates for gas storage. For use in molecular dynamic (MD) simulations, several sII clathrate systems containing propane and methane were constructed. The systems consisted of 8 unit cells joined together such that the continuous 3D lattice of water molecules was maintained. The movement of methane molecules within a sII clathrate containing propane and methane was studied using a classical MD approach and work to date will be presented.

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