(682b) Selective Carbohydrate Adsorption in Solvated Nu-1000
AIChE Annual Meeting
Thursday, November 2, 2017 - 8:17am to 8:34am
Metal-organic frameworks (MOFs) can provide solutions to many separation problems due to their ordered, highly porous, chemically versatile structures. MOFs are comprised of metal nodes and organic linkers and considering various organic linkers and metal types that can be selected, it is possible to create structures which can have favorable interactions for a particular species and an unfavorable interaction for another species. For the selective capture of furanic species over sugars (glucose, fructose, xylose), NU-1000, a Zr-based MOF, has been experimentally shown to have almost infinite selectivity in aqueous-phase.1
The aim of this computational study is to elucidate the reasons behind why NU-1000 can specifically adsorb some carbohydrates (HMF, furfural) but not others (glucose, fructose, xylose). To have a fundamental understanding about this highly selective separation, classical molecular dynamics (MD) simulations are employed to calculate relative free binding energies where solvation effects are considered. Using MD results, the high adsorption selectivity for furanic compounds over sugars will be explained by describing the interaction characteristics of compounds in NU-1000.
References 1. Yabushita, M. et al. Complete furanics-sugar separations with metal-organic framework NU-1000. Chem. Commun. 52, 11791â11794 (2016).