کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5186965 1381117 2010 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/poly(vinyl chloride) blends
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/poly(vinyl chloride) blends
چکیده انگلیسی

The miscibility of poly(ethylene oxide) (PEO)/poly(vinyl chloride) (PVC) blends are investigated by atomistic molecular dynamics and mesoscale dissipative dynamics simulations. The specific volumes of three PEO/PVC blends (with weight ratio at 70/30, 50/50 and 30/70) as well as pure PEO and PVC are examined as a function of temperature. The glass transition temperatures are estimated to be 251, 268, 280, 313 and 350 K for pure PEO, PEO/PVC 70/30, 50/50, 30/70 and pure PVC. Among different energy contributions, the torsion and van der Waals energies exhibit pronounced kinks versus temperature. The Flory-Huggins parameters determined from the cohesive energy densities and the radial distribution functions of the inter-molecular atoms suggest that PEO/PVC 70/30 and 30/70 blends are more miscible than 50/50 blend. This is further supported by the morphologies of PEO/PVC blends, in which the 50/50 blend exhibits segregated domains implying a weak phase separation. Hydrogen bonds are found to form between O atoms of PEO and H atoms of PVC, with a larger degree in PEO/PVC 70/30 and 30/70 blends than in 50/50 blend. The addition of PVC into PEO suppresses the mobility of PEO chains, which is consistent with the experiment observation of decreased crystallization rate as well as crystallization temperature of PEO.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polymer - Volume 51, Issue 1, 6 January 2010, Pages 291-299
نویسندگان
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