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Molecular Simulation to Predict Miscibility and Phase Separation Behavior of Chitosan/Poly(ϵ‐caprolactone) Binary Blends: A Comparison with Experiments
Author(s) -
Gu Chunhua,
Gu Huiyan,
Lang Meidong
Publication year - 2013
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201300109
Subject(s) - miscibility , compatibility (geochemistry) , materials science , caprolactone , flory–huggins solution theory , chemical engineering , chitosan , binary number , thermodynamics , polymer chemistry , copolymer , composite material , polymer , mathematics , physics , arithmetic , engineering
Binary blend compatibility of chitosan (CS) and poly(ϵ‐caprolactone) (PCL) was simulated at different blending ratios in molecular and mesoscopic level. In molecular simulation, Flory–Huggins interaction parameters and mixing enthalpies were calculated to estimate the blend compatibility. Results showed that compatibility of CS/PCL blends reduced with increase of PCL content. Plots of free energy density and order parameter versus time step were used to illustrate system equilibrium and blend stability. When PCL content increased to 50%, a wide density spectrum were observed. Furthermore, experiments were carried out to make a comparison. DSC and SEM results showed the similar blending trend that better compatibility was achieved when CS content increased, which certificated molecular modeling conclusions.