title: Extended surface chirality for enantiospecific adsorption.
abstract: A rapid development of nanotechnology opens up a way for the fabrication of solid surfaces containing unique adsorption properties. In this article, we present the concept of a chiral nanostructured surface as a potential environment for the separation of chiral molecules. In particular, we focus on the effect of size and shape of the adsorbing molecules on the effectiveness of their separation on a surface with a special distribution of active sites. The Monte Carlo simulation method was used to study enantiospecific adsorption of model chiral molecules that differ in molecular footprint and adsorption energy. It was demonstrated that manipulating the footprint offers many possibilities for tuning the preference of the surface for adsorption of a selected enantiomer. One interesting finding was that subtle differences in the interaction pattern of the molecule with the chiral surface can lead to a reversal of enantioselectivity. The results of this work highlight the role of extended surface chirality in enantiospecific adsorption of enantiomers. They also suggest that the proposed mechanism of chiral selection can be a realistic alternative to those inherent in conventional enantioselective adsorbents.
authors.affiliation: Department of Theoretical Chemistry, Maria Curie-Sklodowska University, Pl. M. C. Sklodowskiej 3, 20031 Lublin, Poland. szabla@vega.umcs.lublin.pl
authors.forename: Pawel
authors.initials: P
authors.lastname: Szabelski
mesh_terms: D000327:Adsorption; D020134:Catalytic Domain; D003198:Computer Simulation; D008956:Models, Chemical; D009010:Monte Carlo Method; D036103:Nanotechnology; D010316:Particle Size; D013237:Stereoisomerism; D013499:Surface Properties