Due to the almost unlimited number of possible metal-organic frameworks (MOFs), molecular modeling can play a key role in screening and assessing MOFs for applications, especially gas storage and separations.  We have developed a computational method for generating all possible structures (subject to certain constraints) from a given library of MOF building blocks (nodes and linkers).  The building blocks are connected in the same way as in existing MOFs to form new structures. The resulting database of over 137,000 hypothetical MOFs was developed for rapid screening using geometric methods and atomistic Monte Carlo simulations.  For some simulations, we calculate the MOF atomic charges using an efficient extended charge equilibration method, which we recently developed.  We present results for methane and hydrogen storage, as well as Xe/Kr separation.  The simulations yield promising candidates for synthesis, as well as a rich source of structure/property relationships.

High-throughput generation and screening of metal-organic frameworks for adsorption applications

244th National Meeting (2012)

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