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The liquid crystal phase in small mesogene cluster (5CB)n - MD study

Aleksander Dawid ,  Mariusz Sokół ,  Wojciech Gwizdała ,  Krzysztof M. Górny ,  Zygmunt Gburski 

University of Silesia, Institute of Physics, Uniwersytecka 4, Katowice 40-007, Poland


Using molecular dynamics (MD) technique, we have investigated the nano droplet
composed of twenty mesogene molecules 4-n-alkyl-4’ –cyanobiphenyl (9CB). The geometry
of 9CB molecule was calculated by DFT method. The intermolecular interaction is taken to be the full site-site pairwise additive Lennard-Jones (LJ) potential. We calculated the radial and orientational distribution functions in the temperature range from 100 to 350 K, as well as the linear and angular velocity autocorrelation functions and their Fourier transforms. We have observed the liquid crystal ordering in nanoscale system studied, up to its vaporization temperature.


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Presentation: Poster at E-MRS Fall Meeting 2007, Acta Materialia Gold Medal Workshop, by Zygmunt Gburski
See On-line Journal of E-MRS Fall Meeting 2007

Submitted: 2007-05-18 15:36
Revised:   2009-06-07 00:48