Semicrystalline ordering in polymeric systems simulated by Bond Fluctuation Model

Arresting of segmental mobility in polymer systems on cooling from the melt was simulated by means of the Bond Fluctuation Model. In order to represent the behaviour of the system, three potentials were included: a Lennard-Jones potential, a bond length potential and a bond angle potential. The effect of the bond angle and bond length potential combination is to stretch the chains, while the Lennard-Jones potential leads to a lack of free volume which appears when temperature decreases. So, when a cooling ramp is applied, depending on the balance of these potentials, the system shows a transition in which molecules densely pack or, on the contrary, remains amorphous. Therefore, the choice in the weighting of these three potentials is a key point to simulate a physical system by using the Bond Fluctuation Model. © 2010 Elsevier Ltd. All rights reserved.
The authors would like to acknowledge the support provided by the Conselleria d'Educacio of the Generalitat Valenciana through the GV/2009/033 project. This work was supported by the computer-time grant (No. 2003014) of the Centre de Ressources Informatiques de Haute Normandie (CRIHAN).