화학공학소재연구정보센터
Polymer, Vol.45, No.11, 3901-3905, 2004
Molecular dynamics simulations of the glass transition in polymer melts
Computer simulations of polymer models have contributed strongly to our understanding of the glass transition in polymer melts. The ability of the simulation to provide information on experimentally not directly accessible quantities like the detailed spatial arrangement of the particles allows for stringent tests of theoretical concepts about the glass transition and provides additional insight for the interpretation of experimental data. Comparing coarse-grained simulations of a bead-spring model and chemically realistic simulations of 1,4-polybutadiene the importance of dihedral barriers for the glass transition phenomenon can be elucidated. (C) 2004 Elsevier Ltd. All rights reserved.