Hostname: page-component-586b7cd67f-vdxz6 Total loading time: 0 Render date: 2024-12-01T09:15:00.620Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1 Carriera, L.A. and Towns, T.G., J. Mol. Struct. 41, 1 (1977).Google Scholar
2 Bastiansen, O. and Samdal, S., J. Mol. Struct. 128, 115 (1985).Google Scholar
3 Hafelinger, G. and Regelmann, C., J. Comp. Chem. 6, 368 (1985).Google Scholar
4 Almlof, J., Chem. Phys. 6, 135 (1974).Google Scholar
5 Hafelinger, G. and Regelmann, C., J. Comp. Chem. 8, 1057 (1987).Google Scholar
6 Risser, S.M. and Ferris, K.F., manuscript in preparation.Google Scholar
7 Risser, S.M. and Ferris, K.F., Nonlinear Optics 1,195 (1991).Google Scholar
8 Rasing, T.. Berkovic, G., Shen, Y.R., Grubb, S.G., and Kim, M.W., Chem. Phys. Lett. 130, 1 (1986).Google Scholar
9 Dewar, M.J.S., Zoebisch, E.G., Healy, E.F., and Stewart, J.J., J. Am. Chem. Soc. 107, 3902 (1985).Google Scholar
10 MOPAC 93.00, Stewart, J.J.P., Fujitsu Limited, Tokyo, Japan (1993).Google Scholar
11 Kurtz, H.A., Stewart, J.J.P., and Dieter, K.M., J. Comp. Chem. 11, 82 (1990).Google Scholar
12 Shanno, D.F., J. of Optimization Theory and Applications 46, 87 (1985).Google Scholar
13 Dupuis, M. and Kama, S., J. Comp. Chem. 12, 487 (1991).Google Scholar
14 Ponder, J.W., Tinker Version 3.6, Washington University, St. Louis, MO (1996).Google Scholar
15 Allinger, N.L., Yuh, Y.H., and Lii, J.-H., J. Amer. Chem. Soc. 111, 8551 (1989).Google Scholar
16 HyperChem 5.01, HyperCube Inc., Waterloo, Canada (1996).Google Scholar
17 Tsuzuki, S. and Tanabe, K., J. Phys. Chem. 95, 139 (1991).Google Scholar