title: Self-assembled chiral superstructures composed of rigid achiral molecules and molecular scale chiral induction by dopants.
abstract: We explore the phase behavior of a rigid achiral bent-core model system. Nematic and smectic phases form at higher densities, whereas micelles and columns composed of chiral clusters of these molecules self-assemble at lower densities. No nucleation mechanism requiring transient chirality is possible in the formation of these chiral superstructures due to the rigid achiral nature of the substituents. We show the chiral micelles are minima of the potential energy surface using energy minimization and parallel tempering simulations. Chiral dopants were found to induce the system to adopt a consistent chiral twist direction, the first molecular scale computer simulation of this effect.
authors.affiliation: Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260, USA.
authors.forename: Fangyong
authors.initials: F
authors.lastname: Yan
authors.forename: Christopher Adam
authors.initials: CA
authors.lastname: Hixson
authors.forename: David J
authors.initials: DJ
authors.lastname: Earl
mesh_terms: D004247:DNA / Q000737:chemistry; D046911:Macromolecular Substances / Q000737:chemistry*; D008956:Models, Chemical; D009010:Monte Carlo Method; D011506:Proteins / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D046911:Macromolecular Substances; D011506:Proteins; D004247:DNA