Change search
ReferencesLink to record
Permanent link

Direct link
Comparative study of local structure of two cyanobiphenyl liquid crystals by molecular dynamics method
Show others and affiliations
2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 141, no 7, 074503- p.Article in journal (Refereed) Published
Abstract [en]

Fully-atomistic molecular dynamics simulations were carried out on two similar cyanobiphenyl nematogens, HO-6OCB and 7OCB, in order to study effects of hydrogen bonds on local structure of liquid crystals. Comparable length of these two molecules provides more evident results on the effects of hydrogen bonding. The analysis of radial and cylindrical distribution functions clearly shows the differences in local structure of two mesogens. The simulations showed that anti-parallel alignment is preferable for the HO-6OCB. Hydrogen bonds between OH-groups are observed for 51% of HO-6OCB molecules, while hydrogen bonding between CN- and OH-groups occurs only for 16% of molecules. The lifetimes of H-bonds differ due to different mobility of molecular fragments (50 ps for N center dot center dot center dot H-O and 41 ps for O center dot center dot center dot H-O). Although the standard Optimized Potentials for Liquid Simulations - All-Atom force field cannot reproduce some experimental parameters quantitatively (order parameters are overestimated, diffusion coefficients are not reproduced well), the comparison of relative simulated results for the pair of mesogens is nevertheless consistent with the same relative experimental parameters. Thus, the comparative study of simulated and experimental results for the pair of similar liquid crystals still can be assumed plausible.

Place, publisher, year, edition, pages
2014. Vol. 141, no 7, 074503- p.
Keyword [en]
Cylindrical Submicrometer Confinement, Hydrogen-Bonded Systems, Mesogenic Biphenyls, Homologous Series, Simulation, Bipolar, Heptyloxycyanobiphenyl, Monomers, Mixture, Polar
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:kth:diva-151335DOI: 10.1063/1.4892877ISI: 000340714600032ScopusID: 2-s2.0-84906569353OAI: diva2:748162

QC 20140918

Available from: 2014-09-18 Created: 2014-09-18 Last updated: 2014-09-18Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Dvinskikh, Sergey V.
By organisation
Applied Physical Chemistry
In the same journal
Journal of Chemical Physics
Physical SciencesChemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 35 hits
ReferencesLink to record
Permanent link

Direct link