Glycerol monostearate(GMS)is an additive widely used in plastic industry for its good ability to improve the wettability and antistatic property of polymer surfaces.Based on GMS,we propose five additives of different ...Glycerol monostearate(GMS)is an additive widely used in plastic industry for its good ability to improve the wettability and antistatic property of polymer surfaces.Based on GMS,we propose five additives of different polar-ity by attuning the number of oxyethyl groups.All-atom molecular dynamics simulations of these additives in poly-propylene(PP)matrix are carried out at temperatures of 300 K,350 K and 400 K.Detailed molecular conforma-tions are obtained and analyzed.Due to the gauche effect of the dihedral angles,the polar parts of these additives form helix structures.The diffusion coefficient of the additives depends on their molecular conformations and de-creases monotonously with increasing polarity.展开更多
基金We gratefully acknowledge the financial support from the National Basic Research Program of China(No.2011CB605700)National Natural Science Founda-tion of China(No.21320102005)Y.Yang gratefully acknowledges support from the China Postdoctoral Sci-ence Foundation(No.20100480558).
文摘Glycerol monostearate(GMS)is an additive widely used in plastic industry for its good ability to improve the wettability and antistatic property of polymer surfaces.Based on GMS,we propose five additives of different polar-ity by attuning the number of oxyethyl groups.All-atom molecular dynamics simulations of these additives in poly-propylene(PP)matrix are carried out at temperatures of 300 K,350 K and 400 K.Detailed molecular conforma-tions are obtained and analyzed.Due to the gauche effect of the dihedral angles,the polar parts of these additives form helix structures.The diffusion coefficient of the additives depends on their molecular conformations and de-creases monotonously with increasing polarity.
