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Relation Between Molecular and Macroscopic Properties of Nematic Liquid Crystals

Published online by Cambridge University Press:  10 February 2011

Kim F. Ferris ,
Gregory J. Exarhos  and
Steven M. Risser
Kim F. Ferris
Affiliation:
Pacific Northwest National Laboratories, Richland, WA 99352
Gregory J. Exarhos
Affiliation:
Pacific Northwest National Laboratories, Richland, WA 99352
Steven M. Risser
Affiliation:
Battelle Memorial Institute, Polymer Research Center, Columbus, OH
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Abstract

While many liquid crystal studies have focused on static structural and electronic properties, dynamic factors such as molecular anisotropy, partial ordering and structural fluctuations have hindered descriptions linking liquid crystalline properties at the molecular level with the macroscopic level properties (as measured experimentally). In this paper, we examine the transition from molecular to bulk properties for the nematogen 5-alkyl-cyanobiphenyl (5CB), using both molecular dynamics and quantum mechanical calculations. We perform molecular dynamics simulations on a collection of molecules in the nematic phase, sample the trajectory to create a representative collection of structures, and perform electronic structure calculations on the sampled structures.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 559: Symposium D – Liquid Crystals Materials and Devices , 1999 , 257
Copyright
Copyright © Materials Research Society 1999

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References

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