Phase ordering of zig-zag and bow-shaped hard needles in two dimensions.

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2015-09-21

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Abstract

We perform extensive Monte Carlo simulations of a two-dimensional bent hard-needle model in both its chiral zig-zag and its achiral bow-shape configurations and present their phase diagrams. We find evidence for a variety of stable phases: isotropic, quasi-nematic, smectic-C, anti-ferromorphic smectic-A, and modulated-nematic. This last phase consists of layers formed by supramolecular arches. They create a modulation of the molecular polarity whose period is sensitively controlled by molecular geometry. We identify transition densities using correlation functions together with appropriately defined order parameters and compare them with predictions from Onsager theory. The contribution of the molecular excluded area to deviations from Onsager theory and simple liquid crystal phase morphology is discussed. We demonstrate the isotropic-quasi-nematic transition to be consistent with a Kosterlitz-Thouless disclination unbinding scenario.

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Published Version (Please cite this version)

10.1063/1.4930886

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Tavarone, Raffaele, Patrick Charbonneau and Holger Stark (2015). Phase ordering of zig-zag and bow-shaped hard needles in two dimensions. J Chem Phys, 143(11). p. 114505. 10.1063/1.4930886 Retrieved from https://hdl.handle.net/10161/15341.

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Scholars@Duke

Charbonneau

Patrick Charbonneau

Professor of Chemistry

Professor Charbonneau studies soft matter. His work combines theory and simulation to understand the glass problem, protein crystallization, microphase formation, and colloidal assembly in external fields.


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