Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 138, Issue 20, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4804270
Keywords
-
Funding
- Emilia-Romagna region
- MIUR PRIN national project Novel ordered systems for high response molecular devices
Ask authors/readers for more resources
We report the results of atomistic molecular dynamics simulations of 4-n-octyl-4' cyanobiphenyl (8CB) on samples of 750 and 3000 molecules showing the spontaneous formation of the nematic phase and then of smectic layers by gradually cooling down from the isotropic phase. Orientational, positional, and mixed order parameters, layer spacing, translational diffusion tensor components and their temperature dependence are reported. A detailed comparison with available experimental data validates the model and force field employed and clarifies the molecular organization of this important liquid crystal often used as reference smectic material. (C) 2013 AIP Publishing LLC.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available