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January 2014

Computational Design of a New MOF for N2/CH4 Separations


Scientific Achievement

A collaborative team of Molecular Foundry Users and staff used computation to design and predict a new metal–organic framework (MOF) able to separate dinitrogen from methane and other methane-rich gases.

Significance and Impact

The newly-proposed MOF could lead to efficient and cost-effective removal of the omnipresent noncombustible contaminant, dinitrogren, from natural gas.

Research Details


K. Lee, W. C. Isley III, A. L. Dzubak, P. Verma, S. J. Stoneburner, L. C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar & L. Gagliardi. J. Am. Chem. Soc.  2013 [epub ahead of print].