Issue 6, 2005

Coarse-grained simulation studies of a liquid crystal dendrimer: towards computational predictions of nanoscale structure through microphase separation

Abstract

Coarse-grained simulations are described in which the behaviour of a system of model liquid crystalline dendrimer molecules is studied in both liquid and smectic-A liquid crystalline phases. The model system is based on a third generation carbosilane dendrimer, which is functionalised at the surface by short polymeric chains terminated in mesogenic units. The design of the coarse-grained model is based on initial Monte Carlo studies of a single carbosilane molecule at an atomistic level, which yield structural data. The coarse-grained dendrimer is represented in terms of a combination of spherical sites representing the dendrimer core and polymer chains, and spherocylinders representing the mesogenic groups. A strong coupling is seen between internal molecular structure and molecular environment, with individual dendrimer molecules undergoing a remarkable transition from spherical to rod-shaped at the isotropic–smectic phase transition. The driving force for mesophase formation is provided by nanoscale microphase separation of mesogens and the dendrimer core.

Graphical abstract: Coarse-grained simulation studies of a liquid crystal dendrimer: towards computational predictions of nanoscale structure through microphase separation

Article information

Article type
Paper
Submitted
03 Aug 2005
Accepted
23 Sep 2005
First published
17 Oct 2005

Soft Matter, 2005,1, 436-443

Coarse-grained simulation studies of a liquid crystal dendrimer: towards computational predictions of nanoscale structure through microphase separation

Z. E. Hughes, M. R. Wilson and L. M. Stimson, Soft Matter, 2005, 1, 436 DOI: 10.1039/B511082C

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