CUED Publications database

Materials design by evolutionary optimization of functional groups in metal-organic frameworks.

Collins, SP and Daff, TD and Piotrkowski, SS and Woo, TK (2016) Materials design by evolutionary optimization of functional groups in metal-organic frameworks. Sci Adv, 2. e1600954-.

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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 CO2 uptake capacity of 141 experimentally characterized MOFs under conditions relevant for postcombustion CO2 capture. A total search space of 1.65 trillion structures was screened, and 1035 derivatives of 23 different parent MOFs were identified as having exceptional CO2 uptakes 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 CO2 adsorption increase by more than 400%. The structures of the high-performing MOFs are provided as potential targets for synthesis.

Item Type: Article
Uncontrolled Keywords: Metal organic frameworks carbon capture functionalization genetic algorithm materials design molecular simulation nanoporous materials virtual screening
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:58
Last Modified: 19 Oct 2017 01:28
DOI: