Source:http://linkedlifedata.com/resource/pubmed/id/21625705
Switch to
| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
25
|
| pubmed:dateCreated |
2011-6-16
|
| pubmed:abstractText |
Atomistic molecular dynamics simulations have are used to investigate the liquid crystal systems based on [4-pentyl-(1-cyclohexenyl)]-(4-cyanophenyl)diazene (5CPDCN) and 4-cyano-4'-pentylazobenzene (5AZCN). The results show the growth process of a nematic phase from a disordered phase. Then the phase transition caused by isomerization reaction is studied based on a temporary modification of the dihedral potential. The properties of 5AZCN and 5CPDCN are compared, showing that the orientation of trans-5CPDCN is more highly ordered than trans-5AZCN. This can be attributed to the more extended dihedral angles ?(2) (i.e. the dihedral angle between the ring system and the terminal chain) in trans-5CPDCN enhance the rod-like conformation of the molecules. The orientational correlation functions g(l)(r) (l = 1, 2) are also calculated, by which we find that both 5CPDCN and 5AZCN systems in nematic phase present parallel and anti-parallel dipole correlations. The anti-parallel dipole correlation is localized for the 5CPDCN system; on the contrary, the parallel dipole correlation is weakly localized for the 5AZCN system.
|
| pubmed:language |
eng
|
| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
|
| pubmed:month |
Jul
|
| pubmed:issn |
1463-9084
|
| pubmed:author | |
| pubmed:copyrightInfo |
This journal is © the Owner Societies 2011
|
| pubmed:issnType |
Electronic
|
| pubmed:day |
7
|
| pubmed:volume |
13
|
| pubmed:owner |
NLM
|
| pubmed:authorsComplete |
Y
|
| pubmed:pagination |
11951-7
|
| pubmed:year |
2011
|
| pubmed:articleTitle |
Molecular dynamics simulation study on the isomerization and molecular orientation of liquid crystals formed by azobenzene and (1-cyclohexenyl)phenyldiazene.
|
| pubmed:affiliation |
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
|
| pubmed:publicationType |
Journal Article
|