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引用本文格式: Zhao Xin-Jun,Li Xun. Role of Hydrogen Bonding in Phase Transition of Poly(ethylene oxide) in An Ionic Liquid [J]. J. At. Mol. Phys., 2019, 36: 739 (in Chinese) [赵新军,李循. 离子液体中聚氧化乙烯(PEO)相变过程中的氢键效应 [J]. 原子与分子物理学报, 2019, 36: 739]
 
离子液体中聚氧化乙烯(PEO)相变过程中的氢键效应
Role of Hydrogen Bonding in Phase Transition of Poly(ethylene oxide) in An Ionic Liquid
摘要点击 158  全文点击 54  投稿时间:2018-07-26  修订日期:2018-08-28
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DOI编号   
中文关键词   聚氧化乙烯(PEO) ,离子液体([EMIM][BF4]),相变,氢键
英文关键词   poly(ethylene oxide) (PEO),ionic liquid ([EMIM][BF4]), phase transition, hydrogen bonding
基金项目   国家自然科学基金
作者单位E-mail
赵新军 伊犁师范学院 zhaoxinjunzxj@163.com 
李循 新疆维吾尔自治区人民医院  
中文摘要
    我们把 Flory−Huggins 模型推广应用到聚合物/离子液体体系,研究聚氧化乙烯(PEO)在离子液体 [EMIM][BF4] 中相变过程中的氢键效应,理论模型考虑了三种类型氢键( I型: PEO-[EMIM]+ 氢键, II型: PEO-[BF4]− 氢键和III型: [EMIM] +-[BF4]− 氢键)的形成,分析了三种类型的氢键分数随温度、PEO体积分数的变化. 研究发现,三种类型的氢键分数随温度的升高而减少. 在较小 PEO 体积分数条件下,增加PEO 体积分数,I型、II 型氢键分数轻微地减小;在较大 PEO 体积分数条件下,增加PEO 体积分数,I型、II 型氢键分数急剧减少. III 型氢键分数随着 PEO体积分数的增加而急剧降低.由于三种氢键效应,第二维里系数 随温度的增加而减小.通过计算分析不同分子量的PEO在[EMIM][BF4]中的相图发现,在 PEO 体积分数较低的条件下,I 型、II型和 III 型氢键是 PEO 相变的主要驱动力;在 PEO 体积分数较高的条件下, I 型和 II 型氢键在 PEO 相变过程中起到主导作用.
英文摘要
    The hydrogen bonds (H-bonds) of poly(ethylene oxide) (PEO) in [EMIM][BF4] has been investigated theoretically, using a mean field-like approach which includes three types of H-bonds (PEO- [EMIM]+ H-bond, PEO-[BF4]− H-bond and EMIM+-[BF4]−H-bond) in PEO/[EMIM][BF4] solution. We calculate the temperature and concentration dependence of the fraction of three types of hydrogen bonds in the PEO/[EMIM][BF4] solution. We found the fraction of three types of hydrogen bonds decrease with the temperature increase. At low volume fractions of PEO, the fraction of type I and type II hydrogen bonds decrease slightly with increase of the volume fractions. At high volume fractions of PEO, the fraction of type I and type II hydrogen bonds decrease rapidly with increase of the volume fractions. In contrast, the fraction of type III hydrogen bonds decreases considerably with increase of the volume fractions. We also make predictions concerning the temperature behavior of the second virial coefficient . We found that formation of type I, type II and type III hydrogen bonds leads to a decrease in with increase of the temperature. The phase diagram of PEO for different molecular weights in [EMIM][BF4] is calculated and analyzed. Results showed, at low volume fractions of PEO, that type I, type II and type III hydrogen bonds becomes a key element in inducing phase transition of PEO in[EMIM][BF4]. At high volume fractions of PEO, the role of type I and type II hydrogen bonds in phase transition is important.

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