화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.413, 2253-2260, 2004
The order and polarisation of a system composed of bent polar Gay-Berne molecules
NVT molecular dynamics simulation are carried out to study the relation between the molecular shape and dipole moment to the liquid crystalline ordering for a system of coupled Gay-Berne molecules. These are dimers of two types of Gay-Berne particles coupled by a harmonic spring. The appearance of the polarisation and biaxiality together with the location of isotropic-nematic clearing temperature are reported for various combinations of position and direction of the dipole attached to the molecule.