화학공학소재연구정보센터
Chemical Physics Letters, Vol.633, 41-46, 2015
Molecular dynamics simulation of the glass transition in 4,4'-N,N'-dicarbazolylbiphenyl
Viscoelastic properties of the molecular liquid consisting of 4,4'-N,N'-dicarbazolylbiphenyl (CBP) molecules near the glass transition temperature are investigated by molecular dynamics simulations. The relaxation dynamics is analyzed by considering each molecule as a point-like oriented particle. The dependence of the calculated properties on the coarse-grain parameter used in the calculation of orientation correlation is analyzed. The divergence of a-relaxation times is described by the Vogel-Fulcher-Tammann law and the mode coupling theory. The basic concepts of the glass transition theory are applied to a real amorphous organic semiconductor. (C) 2015 Elsevier B.V. All rights reserved.