Molecular dynamics analysis of PMMA/PVC and PP/PA6 blends

Abstract

The Discover molecular mechanics and dynamics simulation module of the Materials Studio software package obtained from Accelrys was used for this study.Firstly, the molecular model of pure substances and the blends was established in the Visualizer module of the software. The temperature is 298K and the pressure is 1.01 × 105Pa. In order to control the amount of calculation and according to the research , the chain length of PP , PVC and PMMA is 50, the chain length of PA6 is 10. The smart minimization method was used to optimize the structure of each model.