Molecular dynamics and mesoscopic dynamics simulations for prediction of miscibility in polypropylene/polyamide-11 blends
The miscibility of polyprowlene (PP)/polyamide-11 (PA11) blends were investigated by atomistic molecular dynamics (MD) and mesoscopic dynamics (MesoDyn) simulations live PP/PA11 blends (with the weight ratio at 90/10.70/30.50/50.30/70 and 10/90) as well as pure PP and PA11 were examined.The Flory-Huggins interaction parameters,x,which were computed for different blends and determined from the cohesive energy densities,were computed for different blends using atomistic simulations to predict bleud miscibility.It was fouud that in the case of 90/10 PP/PA11 blend,miscibility was normally observed,but immiscibility was prevalent at higher compositions of PA11 component.The radial distribution functions g(r) of the inter-molecular carbon atomic pairs of PP-PA11,PP-PP and PA11-PA11 also indicate that 90/10 PP/PA11 is miscible,but at other compositions,these blends are immiscible.Kinetics of phase separation was examined by using density profiles calculated from the MesoDyn approach to examine miscibility/immiscibility aspects of the blends.All the simulations results are qualitatively consilent with the experimental results,and demonstrate that the modeling strategies in this study may provide a powerful tool for predicting miscibility and mesoscopic morphology of polymer blends.
Polypropylene Polyamide-11 Blend Miscibility Molecular dynamics
Yizheng Fu Liqiong Liao Yanhua Lan Luxia Yang Linyu Mei Yaqing Liu Shuangqi Hu
School of Materials Science and Engineering North University of China, Taiyuan 030051, PR China School of Materials Science and Engineering Beijing Institute of Technology,Beijing 100081,PR China School of Information, Business College of Shanxi University, Taiyuan 030031,PR China School of chemical Engineering and Environment, North University of China, Taiyuan 030051, PR China
国际会议
南京
英文
756-761
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）