title: Materials design by evolutionary optimization of functional groups in metal-organic frameworks.
abstract: A genetic algorithm that efficiently optimizes a desired physical or functional property in metal-organic frameworks (MOFs) by evolving the functional groups within the pores has been developed. The approach has been used to optimize the CO2uptake capacity of 141 experimentally characterized MOFs under conditions relevant for postcombustion CO2capture. A total search space of 1.65 trillion structures was screened, and 1035 derivatives of 23 different parent MOFs were identified as having exceptional CO2uptakes of >3.0 mmol/g (at 0.15 atm and 298 K). Many well-known MOF platforms were optimized, with some, such as MIL-47, having their CO2adsorption increase by more than 400%. The structures of the high-performing MOFs are provided as potential targets for synthesis.
authors.affiliation: Centre for Catalysis Research and Innovation, Department of Chemistry and Biomolecular Science, University of Ottawa, 10 Marie Curie Private, Ottawa K1N 6N5, Canada.
authors.forename: Sean P
authors.identifier: 0000-0001-6153-8515
authors.initials: SP
authors.lastname: Collins
authors.affiliation: Centre for Catalysis Research and Innovation, Department of Chemistry and Biomolecular Science, University of Ottawa, 10 Marie Curie Private, Ottawa K1N 6N5, Canada.
authors.forename: Thomas D
authors.identifier: 0000-0003-4837-4143
authors.initials: TD
authors.lastname: Daff
authors.affiliation: Centre for Catalysis Research and Innovation, Department of Chemistry and Biomolecular Science, University of Ottawa, 10 Marie Curie Private, Ottawa K1N 6N5, Canada.
authors.forename: Sarah S
authors.initials: SS
authors.lastname: Piotrkowski
authors.affiliation: Centre for Catalysis Research and Innovation, Department of Chemistry and Biomolecular Science, University of Ottawa, 10 Marie Curie Private, Ottawa K1N 6N5, Canada.
authors.forename: Tom K
authors.initials: TK
authors.lastname: Woo
keywords: Metal organic frameworks; carbon capture; functionalization; genetic algorithm; materials design; molecular simulation; nanoporous materials; virtual screening