作者：Chaofu Wu
关键字：blending miscibility; stereoregular polymers; multiscale simulations; poly(methyl methacrylate); poly(vinyl chloride)
论文来源：期刊
具体来源：Molecular Simulation 2015; 41(7): 547-554
发表时间：2014年

In this work, two technically important polymer blends composed of isotactic poly (methyl methacrylate) (iPMMA) or syndiotactic poly (methyl methacrylate) (sPMMA) and isotactic poly (vinyl chloride) (iPVC) have been extensively investigated by molecular dynamics simulations. It is confirmed that sPMMA exhibits stronger interactions with iPVC than does iPMMA, and the non-conventional hydrogen bonds (HBs) occur between the two distinct components. Furthermore, the HBs in sPMMA/iPVC are more than those in iPMMA/iPVC, and the structural relaxation of HBs is closely associated with the backbone chain dynamics, which well explain the experimental trends in miscibility of the two systems and in glass transition temperature of single components. It should be noted that these results cannot be directly obtained by the experiments and single simulations, and the multiscale schemes used to prepare the initial all-atomistic configurations can play an important role. This work provides some key clues to improve the performance of polymer materials.

http://www.tandfonline.com/doi/abs/10.1080/08927022.2014.899695