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

Martin A. Bates; Martin Walker

doi:10.1039/b813015a

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

Martin A. Bates, Martin Walker

Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	346-353
Number of pages	8
Journal	Soft Matter
Volume	5
Issue number	2
DOIs	https://doi.org/10.1039/b813015a
Publication status	Published - 2009

Keywords

LIQUID-CRYSTAL
CALAMITIC BOLAAMPHIPHILES
BLOCK MOLECULES
MORPHOLOGIES
SUSPENSIONS
CHAINS
SHEAR

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10.1039/b813015a

http://pubs.rsc.org/en/Content/ArticleLanding/2009/SM/b813015a

Cite this

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

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.",

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doi = "10.1039/b813015a",

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pages = "346--353",

journal = "Soft Matter",

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T1 - Dissipative particle dynamics simulation of T- and X-shaped polyphilic molecules exhibiting honeycomb columnar phases

AU - Bates, Martin A.

AU - Walker, Martin

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AB - 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.

KW - LIQUID-CRYSTAL

KW - CALAMITIC BOLAAMPHIPHILES

KW - BLOCK MOLECULES

KW - MORPHOLOGIES

KW - SUSPENSIONS

KW - CHAINS

KW - SHEAR

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U2 - 10.1039/b813015a

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EP - 353

JO - Soft Matter

JF - Soft Matter

IS - 2

ER -

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

Abstract

Keywords

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