Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents

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

doi:10.1063/1.1588292

Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents

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

Authors

Professor Mark Wilson mark.wilson@durham.ac.uk
Professor

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.

Citation

Wilson, M., Ilnytskyi, J., & Stimson, L. (2003). Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents. The Journal of Chemical Physics, 119(6), 3509-3515. https://doi.org/10.1063/1.1588292

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

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Copyright (2003) American Institute of Physics.

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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