The large number of possible metal-organic framework (MOF) structures creates great opportunities.  However, it also creates a significant challenge:  how to find the best materials for a given application.  In this talk, we explore the role that molecular modeling can play in screening and assessing MOFs for CO2 capture, natural gas storage, and other applications.  For high-throughput computational screening, we have developed a computational method that generates all possible structures (subject to certain constraints) from a given library of MOF building blocks (nodes and linkers).  The resulting database can be quickly screened using atomistic Monte Carlo simulations for properties such as uptake of CO2, N2, and CH4, yielding promising candidates for synthesis.  In addition, the database provides a rich source of structure/property relationships.

High-throughput computational screening of metal-organic frameworks for CO<sub>2</sub> capture and other applications

245th National Meeting (2013)

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High-throughput computational screening of metal-organic frameworks for CO2 capture and other applications

High-throughput computational screening of metal-organic frameworks for CO₂ capture and other applications