TITLE

A rigid core-flexible chain model for mesogenic molecules in molecular dynamics simulations of liquid crystals

AUTHOR(S)
La Penna, Giovanni; Catalano, Donata; Veracini, Carlo Alberto
PUB. DATE
October 1996
SOURCE
Journal of Chemical Physics;10/22/1996, Vol. 105 Issue 16, p7097
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A model of a mesogenic molecule, built up as a rigid anisotropic Gay–Berne site mimicking the aromatic core, connected to an array of isotropic sites mimicking a flexible chain, is proposed and tested in molecular dynamics calculations. Simulations have been performed on a system composed of 256 molecules with three different numbers of methylenic units in the chain, in order to explore the effect of chain length on static and dynamic properties. The systems are all at the same mass density and temperature and result in nematic liquid crystalline phases. The order parameters for various molecular fragments and the T1z nuclear magnetic resonance (NMR) relaxation times of deuterons are in agreement with previous molecular dynamics simulations on atomistic systems and, at least qualitatively, with 2H-NMR experimental results. The intermolecular interactions are always dominated by the anisotropic site simulating the molecular core. The influence of the phase order on the chain static and dynamic properties is put in evidence. Extensions of the model are suggested in order to have a better reproduction of the dynamical features of such systems. © 1996 American Institute of Physics.
ACCESSION #
7640032

 

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