Molecular simulation and experimental studies of the miscibility of polylactic acid/polyethylene glycol blends
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- 作者：Adisak Takhulee ; Yoshiaki Takahashi ; Visit Vao-soongnern
- 关键词：Molecular dynamic simulation ; Dissipative particle dynamics simulation ; Polymer blends ; Poly(lactic acid) ; Poly(ethylene glycol)
- 刊名：Journal of Polymer Research
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：24
- 期：1
- 全文大小：
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Polymer Sciences; Industrial Chemistry/Chemical Engineering; Characterization and Evaluation of Materials;
- 出版者：Springer Netherlands
- ISSN：1572-8935
- 卷排序：24
文摘
Computer simulation and experiments were performed to investigate the miscibility of PLA/PEG blends with different PEG concentrations. Flory-Huggins interaction (χ) parameter used to predict the miscibility for the blends was estimated by molecular dynamic simulation of fully atomistic model. The calculated χ parameter and radial distribution function suggest that the PLA and PEG blends are likely miscible at low PEG concentrations (10–30 wt%), but they become apparently immiscible at higher PEG content (>50 wt%). This result is consistent with density distribution of PLA and PEG beads calculated from dissipative particle dynamics simulation of coarse-grained model. To support the computational results, experiments based on differential scanning calorimetry (DSC) and rheometry were also performed. The DSC thermograms of 90:10, 80:20, and 70:30 (wt/wt) of PLA/PEG blends showed a single glass transition and PLA melting peak, indicating PLA/PEG is miscible over this composition. In rheometry, frequency (ω) dependence of storage moduli (G′) at low frequencies for 75:25 and 70:30 blends indicate that these samples are near the phase separation point.