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Issue 12, 2009
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Beyond amphiphiles: coarse-grained simulations of star-polyphile liquid crystalline assemblies

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Abstract

We have simulated the self-assembly of a novel class of three-arm molecules, ABC star-architecture polyphiles, using coarse-grained bead simulations. A number of topologically complex liquid crystalline mesostructures arise that can be related to the better-known bicontinuous mesophases of lyotropic amphiphilic systems. The simulations reveal 3D self-assemblies whose structural variations follow those expected assuming a simple steric molecular packing model as a function of star polyphile splay and relative volumes of each arm in the polyphile. The splay of each arm, characterised by the 3D wedge-shape emanating from the core of each molecule to its exterior induces torsion of the interfaces along the triple lines, whereas differences in the relative volumes of arms induce curvature of the triple lines. Three distinct mesostructures are described, characterised by their micro-domain topologies, which are unknown in simpler amphiphilic systems, but resemble in some respects bicontinuous mesophases. These three- (or more) arm polyphilic systems offer an interesting extension to the better-known self-assembly of (two-arm) amphiphiles in solution.

Graphical abstract: Beyond amphiphiles: coarse-grained simulations of star-polyphile liquid crystalline assemblies

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Publication details

The article was received on 14 Oct 2008, accepted on 18 Dec 2008 and first published on 28 Jan 2009


Article type: Paper
DOI: 10.1039/B818032F
Citation: Phys. Chem. Chem. Phys., 2009,11, 2016-2022
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    Beyond amphiphiles: coarse-grained simulations of star-polyphile liquid crystalline assemblies

    J. J. K. Kirkensgaard and S. Hyde, Phys. Chem. Chem. Phys., 2009, 11, 2016
    DOI: 10.1039/B818032F

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