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Molecular Simulation of the Self-Assembly of Bent-Core Molecules at Water Surfaces

Nathan Duff1, Dan Lacks1, Ji Wang2, and Elizabeth Mann2. (1) Chemical Engineering, Case Western Reserve University, Dept. of Chemical Engineering, Cleveland, OH 44106, (2) Dept. of Physics, Kent State University, Kent, OH

Bent-core (“banana–shaped”) molecules exhibit chiral anti-ferroelectric mesophases, which are promising for a range of applications including light shutters and memory devices. This liquid crystal alignment can be directed by self-assembly at a water surface. To illuminate the self assembly process, molecular dynamics simulations are carried out on systems of composed of 4,6-dichloro-1,3- phenylene bis[4-(4-n-subst.-phenyliminomethyl)benzoates] molecules adsorbed on water surfaces. The simulation results elucidate both the intra-molecular and inter-molecular structure and dynamics associated with the self-assembly.