标题：Molecular dynamic simulations on the compatibility of PP/PA12 blends
作者：Zhang, Min ;Zhang, Guo Fang ;Jia, Yu Xi
作者机构：[Zhang, Min ] School of Mechanical Engineering, Shandong University, Jinan, China;[Zhang, Guo Fang ;Jia, Yu Xi ] School of Material Science and Proces 更多
会议名称：4th International Conference on Advanced Design and Manufacturing Engineering, ADME 2014
会议日期：26 July 2014 through 27 July 2014
来源：Applied Mechanics and Materials
关键词：Compatibility; Molecular dynamic simulation; Polymer blends; Solubility parameter
摘要：The compatibilities of polymer blends, Polypropylene(PP) and Polyamide12(PA12), was simulated by molecular dynamics(MD) simulations. Density, cohesive energy density (CED),and solubility parameters(δ) of pure substances and PP/PA12 blends were calculated by MD simulations with the COMPASS force field for the prediction of polymer blends compatibility. Results showed that PP/PA12 is not miscrible by comparing the difference in the solubility parameter value(Δδ), radial distribution function value. The predictions agreed well with the experimental results. So it can be showed that MD simulation is a valid method to provide information on miscibility of polymer blends. © (2014) Trans Tech Publications, Switzerland.