title: Adsorption of liquid-phase alkane mixtures in silicalite: simulations and experiment.
abstract: A combination of experimental and computational studies of adsorption from liquid-phase mixtures of linear alkanes in the zeolite silicalite is presented here. Configurational biased grand canonical Monte Carlo simulations combined with identity-swap moves are used to equilibrate the simulations in reasonable times. Interesting trends observed in experiments have been captured quantitatively by simulations. A siting analysis of the simulation data reveals that, during adsorption from a liquid mixture, shorter alkanes prefer the zigzag channels and longer alkanes concentrate in the straight channels of silicalite.
authors.affiliation: Department of Chemical Engineering and Center for Catalysis and Surface Science, Northwestern University, Evanston, Illinois 60208, USA.
authors.forename: Shaji
authors.initials: S
authors.lastname: Chempath
authors.forename: Joeri F M
authors.initials: JF
authors.lastname: Denayer
authors.forename: Kurt M A
authors.initials: KM
authors.lastname: De Meyer
authors.forename: Gino V
authors.initials: GV
authors.lastname: Baron
authors.forename: Randall Q
authors.initials: RQ
authors.lastname: Snurr
mesh_terms: D000327:Adsorption; D000473:Alkanes / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D017640:Silicates / Q000737:chemistry*; D013499:Surface Properties; D017641:Zeolites / Q000737:chemistry*
chemical_list: D000473:Alkanes; D017640:Silicates; D017641:Zeolites