- Tytuł:
- Molecular order and dynamics of 5CB liquid crystals in confined space - computer simulation
- Autorzy:
-
Gwizdała, W.
Gburski, Z. - Powiązania:
- https://bibliotekanauki.pl/articles/1940712.pdf
- Data publikacji:
- 2015
- Wydawca:
- Politechnika Gdańska
- Tematy:
-
liquid crystal
5CB
carbon nanostructure
nanotube
graphene
computer simulation
MD
second rank order parameter - Opis:
- We studied the dynamical and structural properties of an important nematic 4-n-pentyl-4’-cyanobiphenyl (5CB) mesogen placed near carbon allotropes (graphene, nanotube), using modeling and molecular dynamics simulations (MD). Every investigated nanosystem (a free cluster of 5CB, a 5CB cluster confined in a single-walled carbon nanotube, 5CB mesogens located between two graphene sheets, a 5CB thin layer on a single-walled carbon nanotube, a thin layer of a 5CB molecules near graphene plane) contains a liquid crystal cluster consisting of 5CB molecules (22–98 molecules). We also performed a computer experiment for a 5CB bulk sample (196 5CB mesogens) with periodic boundary conditions. The following observables were calculated for several temperatures: mean square displacement, radial distribution function and second rank order parameter of 5CB clusters. The obtained results from MD simulations were discussed and compared with the experimental data.
- Źródło:
-
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2015, 19, 1; 35-64
1428-6394 - Pojawia się w:
- TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
- Dostawca treści:
- Biblioteka Nauki
Artykuł