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Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents

Wilson, M.R.; Ilnytskyi, J.M.; Stimson, L.M.

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Authors

J.M. Ilnytskyi

L.M. Stimson



Abstract

Molecular dynamics simulations have been carried out to study the structure of a model liquid crystalline dendrimer (LCDr) in solution. A simplified model is used for a third generation carbosilane LCDr in which united atom Lennard-Jones sites are used to represent all heavy atoms in the dendrimer with the exception of the terminal mesogenic groups, which are represented by Gay-Berne potentials. The model dendrimer is immersed in a mesogenic solvent composed of Gay-Berne particles, which can form nematic and smectic-A phases in addition to the isotropic liquid. Markedly different behavior results from simulations in the different phases, with the dendrimer changing shape from spherical to rodlike in moving from isotropic to nematic solvents. In the smectic-A phase the terminal mesogenic units are able to occupy five separate smectic layers. The change in structure of the dendrimer is mediated by conformational changes in the flexible chains, which link the terminal mesogenic moieties to the dendrimer core.

Journal Article Type Article
Publication Date Aug 1, 2003
Deposit Date Sep 21, 2007
Publicly Available Date Apr 27, 2011
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 119
Issue 6
Pages 3509-3515
DOI https://doi.org/10.1063/1.1588292
Public URL https://durham-repository.worktribe.com/output/1592142

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Copyright Statement
Copyright (2003) American Institute of Physics.

This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Wilson, M. R. and Ilnytskyi, J. M. and Stimson, L. M. (2003) 'Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents.', Journal of chemical physics., 119 (6). pp. 3509-3515

and may be found at http://dx.doi.org/10.1063/1.1588292






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