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Issue 25, 2011
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Molecular dynamics simulation study on the isomerization and molecular orientation of liquid crystals formed by azobenzene and (1-cyclohexenyl)phenyldiazene

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Abstract

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 φ2 (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 gl(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.

Graphical abstract: Molecular dynamics simulation study on the isomerization and molecular orientation of liquid crystals formed by azobenzene and (1-cyclohexenyl)phenyldiazene

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Publication details

The article was received on 09 Oct 2010, accepted on 14 Apr 2011 and first published on 31 May 2011


Article type: Paper
DOI: 10.1039/C0CP02094J
Citation: Phys. Chem. Chem. Phys., 2011,13, 11951-11957
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    Molecular dynamics simulation study on the isomerization and molecular orientation of liquid crystals formed by azobenzene and (1-cyclohexenyl)phenyldiazene

    X. Xue, L. Zhao, Z. Lu, M. Li and Z. Li, Phys. Chem. Chem. Phys., 2011, 13, 11951
    DOI: 10.1039/C0CP02094J

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