화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.441, 329-338, 2005
MD simulation of bent Gay-Berne molecule systems; Molecular shape and flexibility
Molecular dynamics simulation is carried out at the system of bent molecules to study the effects of a molecular bend and flexibility to the liquid crystalline ordering. The molecule is a dimer of two types of Gay-Berne particles connected by a harmonic spring at each ends and makes a given angle in the energy minimum at an isolated state. A decrease of clearing temperature with an increase of the bend angle is depicted. By changing a strength of the spring constant, an influence of flexibility to the ordering is studied, where the clearing temperature shows a sigmoidal curve for the spring constant and the nematic ordering is hardly observed in the soft limit. To see the another effect of molecular shape to the ordering, two types of different combinations of length of the constituent Gay-Berne particles are introduced and ordering behaviours are tested.