NDLI: Molecular simulation and experimental studies of the miscibility of chitosan/poly(ethylene oxide) blends

Content Provider	Springer Nature Link
Author	Rakkapao, Natthida Vao soongnern, Visit
Copyright Year	2014
Abstract	The miscibility of chitosan/poly(ethylene oxide) (CS/PEO) blends was investigated by a combination of experiment and molecular simulation. Results from X-ray diffraction (WAXD) and thermal analysis (DSC) suggest that the maximum miscibility was seen at the PEO weight fraction (w $_{PEO}$) =0.2; the optimum stoichiometric ratio for CS and PEO functional groups. The change in vibrational frequencies from infrared spectra was attributed to the specific interaction between PEO ether oxygen with the amino and hydroxyl groups of CS. Radial distribution functions (RDF) from MD simulation suggest that all CS functional groups (NH$_{2}$, C3-OH, and C6-OH) can interact with PEO ether groups for which NH$_{2}$ has the highest activity. For CS hydroxyl groups, a more significant contribution of C6-OH rather than C3-OH groups that interact with PEO ether oxygen was observed. The interaction parameter (χ) determined from MD simulation was in good agreement with that of the DSC experiment (χ$_{CS-PEO}$ = -0.21). Based on a comparison between χ and χ$_{ critical }$, CS/PEO blend was predicted to be miscible for w $_{PEO}$ <0.58 with a maximum at w $_{PEO}$ =0.2. In addition, the order parameter from the mesoscale simulation was employed to monitor the phase separation in these blends. From MesoDyn simulation, the miscibility was decreased with increasing PEO content, and miscible CS/PEO blends were obtained only with w $_{PEO}$ <0.58, in good agreement with MD simulation and experiment.
Starting Page	1
Ending Page	10
Page Count	10
File Format	PDF
ISSN	10229760
Journal	Journal of Polymer Research
Volume Number	21
Issue Number	12
e-ISSN	15728935
Language	English
Publisher	Springer Netherlands
Publisher Date	2014-11-07
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Chitosan Poly (ethylene oxide) Blends Miscibility Molecular Simulation Polymer Sciences Industrial Chemistry/Chemical Engineering Characterization and Evaluation of Materials
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Materials Chemistry Polymers and Plastics

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