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|Title:||Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/poly(vinyl chloride) blends|
|Authors:||Luo, Z. |
|Source:||Luo, Z., Jiang, J. (2010-01-06). Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/poly(vinyl chloride) blends. Polymer 51 (1) : 291-299. ScholarBank@NUS Repository. https://doi.org/10.1016/j.polymer.2009.11.024|
|Abstract:||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. © 2009 Elsevier Ltd. All rights reserved.|
|Appears in Collections:||Staff Publications|
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