title: Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks.
abstract: In this computational work we explore metal-organic frameworks (MOFs) for separating alkanes according to the degree of branching. We show that the structure MOF-1 shows an adsorption hierarchy for a 13-component light naphtha mixture precisely as desired for increasing the research octane number of gasoline. In addition we report an unusual molecular-level segregation of molecules based on their degree of branching.
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors.forename: David
authors.initials: D
authors.lastname: Dubbeldam
authors.forename: Casey J
authors.initials: CJ
authors.lastname: Galvin
authors.forename: Krista S
authors.initials: KS
authors.lastname: Walton
authors.forename: Donald E
authors.initials: DE
authors.lastname: Ellis
authors.forename: Randall Q
authors.initials: RQ
authors.lastname: Snurr
mesh_terms: D000327:Adsorption; D000473:Alkanes / Q000737:chemistry*; D015394:Molecular Structure; D049329:Nanostructures / Q000737:chemistry*; D016062:Porosity; D017640:Silicates / Q000737:chemistry*; D013499:Surface Properties; D017641:Zeolites / Q000737:chemistry*
chemical_list: D000473:Alkanes; D017640:Silicates; D017641:Zeolites