title: Simulated adsorption properties and synthesis prospects of homochiral porous solids based on their heterochiral analogs.
abstract: Molecular simulations of chiral molecules in porous heterochiral materials were performed to investigate fundamental adsorption properties and possibilities for production of homochiral porous solids. Zeolite BEA polymorph A and zeotype UCSB-7K each provide separated pores of opposite chirality. Single enantiomer and racemic mixture adsorption results are presented and indicate that significant equilibrium enantiomeric excesses of 40-70% in UCSB-7K and 10% in BEA can be achieved. Larger, better-fitting molecules display higher enantiomeric excesses. For dimethylallene, which moves on molecular dynamics time scales in UCSB-7K, self-diffusivities vary by almost an order of magnitude between the two opposite-handed UCSB-7K pores for a given enantiomer. The predicted properties indicate that equilibrium and nonequilibrium strategies using related homochiral materials for separations may be successful. To this end, a discussion of strategies for selectively blocking pores of one chirality on the basis of enantiomer segregation is provided.
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA. louie@alumni.northwestern.edu
authors.forename: Louis A
authors.initials: LA
authors.lastname: Clark
authors.forename: Shaji
authors.initials: S
authors.lastname: Chempath
authors.forename: Randall Q
authors.initials: RQ
authors.lastname: Snurr