Self-sorting in two-dimensional assemblies of simple chiral molecules

• Published in: arXiv.org
• Main Authors: Woszczyk, A, Szabelski, P
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 07.03.2016
• Subjects: Computer simulation; Coupling (molecular); Enantiomers; Hockey; Physics - Soft Condensed Matter
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1603.02180

Structural modification of adsorbed overlayers by means of external factors is an important objective in the fabrication of stimuli-responsive materials with adjustable physicochemical properties. In this contribution we present a coarse-grained Monte Carlo model of the confinement-induced chiral self-sorting of hockey stick-shaped enantiomers adsorbed on a triangular lattice. It is assumed that the adsorbed overlayer consists of "normal" molecules that are capable of adopting any of the six planar orientations imposed by the symmetry of the lattice and molecular directors having only one permanent orientation, that reflect the coupling of these species with an external directional field. Our investigations focus on the influence of the amount fraction of the molecular directors, temperature and surface coverage on the extent of the chiral segregation. The simulated results demonstrate that the molecular directors can have a significant effect on the ordering in enantiopure overlayers, while for the corresponding racemates their role is largely diminished. These findings can be helpful in designing strategies to improve methods of fabrication of homochiral surfaces and enantioselective adsorbents.