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An atomistic description of the nematic and smectic phases of 4-n-octyl-4' cyanobiphenyl (8CB).
| Content Provider | Semantic Scholar |
|---|---|
| Author | Palermo, Mattia Felice Pizzirusso, Antonio Muccioli, Luca Zannoni, Claudio |
| Copyright Year | 2013 |
| Abstract | 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. |
| Starting Page | 204901 |
| Ending Page | 204901 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.4804270 |
| Alternate Webpage(s) | http://claudiozannoni.fci.unibo.it/ppmz%208CB%20JCP_13.pdf |
| Alternate Webpage(s) | http://www.claudiozannoni.it/ppmz%208CB%20JCP_13.pdf |
| PubMed reference number | 23742510 |
| Alternate Webpage(s) | https://doi.org/10.1063/1.4804270 |
| Journal | Medline |
| Volume Number | 138 |
| Issue Number | 20 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
