To study the effect of the alkyl tail and the terminal dipole on the stability of the liquid crystalline phase of mesogens, we have carried out molecular dynamics simulations for 1CB(4-methyl--cyanobiphenyl) and 5CB(4-n-pentyl--cyanobiphenyl) by using a coarse-grained model. In the coarse-grained model, a 5CB molecule is divided into the rigid part of 1CB moiety, which is represented by an ellipsoid, and the remaining flexible part which is represented by a chain of united atoms. The nonbonded potential between coarse-grained segments is represented by the generalized Gay–Berne (GB) potential and the potential parameters are determined by directly comparing the GB potential with the atomistic potentials averaged over the rotation of the mesogen around its axis. In addition, a dipole moment is placed at one end of the ellipsoid opposite to the flexible tail. The ordered state obtained in the polar 5CB model was assigned as the nematic phase, and the experimental static and dynamical properties were reproduced well by using this coarse-grained model. Both the dipole–dipole interactions and the thermal fluctuation of the flexible tail increase the positional disorder in the director direction, and stabilize the nematic phase. Thus, the nematic phase in the polar 5CB is induced by a cooperative effect of the flexible tail and the terminal dipole. It is noted that a local bilayer structure with head-to-head association is formed in the nematic phase, as experimentally observed by x-ray diffraction measurements.
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22 April 2004
Research Article|
April 05 2004
Molecular dynamics simulation study on the phase behavior of the Gay–Berne model with a terminal dipole and a flexible tail
Hiroo Fukunaga;
Hiroo Fukunaga
Ashigara Research Laboratories, Fuji Photo Film Company, Limited, Kanagawa 250-0193, Japan
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Jun-ichi Takimoto;
Jun-ichi Takimoto
Department of Computational Science and Engineering, Nagoya University, Nagoya 464-8603, Japan
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Masao Doi
Masao Doi
Department of Computational Science and Engineering, Nagoya University, Nagoya 464-8603, Japan
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J. Chem. Phys. 120, 7792–7800 (2004)
Article history
Received:
December 02 2003
Accepted:
January 27 2004
Citation
Hiroo Fukunaga, Jun-ichi Takimoto, Masao Doi; Molecular dynamics simulation study on the phase behavior of the Gay–Berne model with a terminal dipole and a flexible tail. J. Chem. Phys. 22 April 2004; 120 (16): 7792–7800. https://doi.org/10.1063/1.1687681
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