%A Fangyong Yan
%T SELF-ASSEMBLY OF LIQUID CRYSTALS AND CHIRAL SUPERSTRUCTURES: FROM COARSE-GRAINED TO FULLY ATOMISTIC MODELS
%X Computer simulations have been used to study the self-assembly of liquid crystals and/or chiral superstructures in both coarse-grained and fully atomistic models. In chapters 4-6, coarse-grained models of rigid achiral bent-core and linear molecules were found to self-assemble to chiral superstructures and liquid crystalline phases. Chiral superstructures were calculated to be minima of the potential energy surface using energy minimization and Monte Carlo 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. Superstructural chirality can be tuned into rigid linear particles by the appropriate spacing of Lennard-Jones (LJ) particles. These results point to design rules that can be manipulated for the experimental synthesis of chiral structures from achiral particles.In chapters 7-8, the largest liquid crystal atomistic simulations to date, to our knowledge,have been performed for both a series of single component liquid crystals and liquid crystalmixtures. It was also demonstrated for the first time, to our knowledge, the formation of smectic phases from an isotropic liquid state at the all atom level. These simulations are in good agreement with experiments,[1, 2] and show that atomistic simulations are capable of capturing macroscopic phase behavior changes induced by a small variation in the structure of single component liquid crystal molecules, or by concentration change in the liquid crystal mixtures. This opens up the possibility of theoretically designing and screening liquid crystals with desired properties.
%D 2011
%K atomistic simulation; bent-core molecule; chiral tuning; design principle; liquid crystal mixtures
%I University of Pittsburgh
%L pittir7340