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Issue 2, 2009
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Dissipative particle dynamics simulation of T- and X-shaped polyphilic molecules exhibiting honeycomb columnar phases

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Abstract

Dissipative particle dynamics simulations are used to investigate the structure of the columnar phases in T- and X-shaped bolaamphiphiles. These amphiphilic molecules consist of a rod-like aromatic core, with a polar group at each end. A single lateral chain is present in the T-shaped molecules and two lateral chains are present for X-shaped molecules. The simulations indicate that both types of molecules exhibit square and hexagonal columnar phases, in which the walls of the columns are formed by the aromatic core, the polar groups are located at the edges and the lateral chains fill the interiors of the columns. For the T-shaped molecules, the columns are always double walled. In contrast, for the X-shaped molecules, the columnar phases are single walled, in agreement with X-ray diffraction studies.

Graphical abstract: Dissipative particle dynamics simulation of T- and X-shaped polyphilic molecules exhibiting honeycomb columnar phases

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Article information


Submitted
28 Jul 2008
Accepted
18 Sep 2008
First published
23 Oct 2008

Soft Matter, 2009,5, 346-353
Article type
Paper

Dissipative particle dynamics simulation of T- and X-shaped polyphilic molecules exhibiting honeycomb columnar phases

M. Bates and M. Walker, Soft Matter, 2009, 5, 346
DOI: 10.1039/B813015A

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