title: Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling.
abstract: Zeolites play numerous important roles in modern petroleum refineries and have the potential to advance the production of fuels and chemical feedstocks from renewable resources. The performance of a zeolite as separation medium and catalyst depends on its framework structure. To date, 213 framework types have been synthesized and >330,000 thermodynamically accessible zeolite structures have been predicted. Hence, identification of optimal zeolites for a given application from the large pool of candidate structures is attractive for accelerating the pace of materials discovery. Here we identify, through a large-scale, multi-step computational screening process, promising zeolite structures for two energy-related applications: the purification of ethanol from fermentation broths and the hydroisomerization of alkanes with 18-30 carbon atoms encountered in petroleum refining. These results demonstrate that predictive modelling and data-driven science can now be applied to solve some of the most challenging separation problems involving highly non-ideal mixtures and highly articulated compounds.
authors.affiliation: Departments of Chemistry and of Chemical Engineering and Materials Science and Chemical Theory Center, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455, USA.
authors.forename: Peng
authors.initials: P
authors.lastname: Bai
authors.affiliation: Departments of Chemistry and of Chemical Engineering and Materials Science and Chemical Theory Center, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455, USA.
authors.forename: Mi Young
authors.initials: MY
authors.lastname: Jeon
authors.affiliation: Departments of Chemistry and of Chemical Engineering and Materials Science and Chemical Theory Center, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455, USA.
authors.forename: Limin
authors.initials: L
authors.lastname: Ren
authors.affiliation: Leadership Computing Facility, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439, USA.
authors.forename: Chris
authors.initials: C
authors.lastname: Knight
authors.affiliation: Departments of Bioengineering and of Physics and Astronomy, Rice University, 6100 Main Street, Houston, Texas 77005, USA.
authors.forename: Michael W
authors.initials: MW
authors.lastname: Deem
authors.affiliation: Departments of Chemistry and of Chemical Engineering and Materials Science and Chemical Theory Center, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455, USA.
authors.forename: Michael
authors.initials: M
authors.lastname: Tsapatsis
authors.affiliation: Departments of Chemistry and of Chemical Engineering and Materials Science and Chemical Theory Center, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455, USA.
authors.forename: J Ilja
authors.initials: JI
authors.lastname: Siepmann