Aaron Koenig

Date of Award

January 2015

Document Type


Degree Name

Master of Science (MS)



First Advisor

Jerome Delhommelle


The practicality of hydrogen power vehicles relies on the existence of an effective onboard storage method. Using expanded Wang-Landau simulations, we study the adsorption of hydrogen in a series of covalent organic frameworks (COF-102, COF-105 and COF-108). From which adsorption isotherms of H2 are generated at temperatures of 77 K and 298 K. At 77 K the COFs are on par with the Department of Energy's 2015 targets, but fall short at 298 K.

Molecular dynamic simulations of hydrogen in the COFs were also performed. From which the mean square displacement of the H2 molecules was measured to obtain the diffusion coefficients of H2 inside the COFs. As to be expected, the diffusion coefficients were found to be lower than bulk H2 and possessed a relative order that corresponds with the pore sizes of the COFs.