期刊
MACROMOLECULAR THEORY AND SIMULATIONS
卷 22, 期 7, 页码 377-384出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mats.201300109
关键词
chitosan; Flory-Huggins interaction parameter; molecular modeling; phase separation; poly(epsilon-caprolactone)
资金
- Fundamental Research Funds for the Central Universities [WD0913008]
- National Natural Science Foundation of China [21274039]
- Basic Research Key Program Project of Commission of Science and Technology of Shanghai [12JC1403000, 12JC1403100]
- Nano-specific Project of Science and Technology Commission of Shanghai Municipality [11nm0503700]
- Shu Guang Project of Shanghai Municipal Education Commission
Binary blend compatibility of chitosan (CS) and poly(r-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.
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