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离子液体中聚氧化乙烯(PEO)相变过程中的氢键效应
引用本文: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(5):739-746.
作者姓名:赵新军  李循
作者单位:伊犁师范学院,新疆维吾尔自治区人民医院
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]BF_4]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-BF_4]~-氢键和Ⅲ型:EMIM]~+-BF_4]~-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A_2随温度的增加而减小.通过计算分析不同分子量的PEO在EMIM]BF_4]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.

关 键 词:聚氧化乙烯(PEO)  ,离子液体([EMIM][BF4]),相变,氢键
收稿时间:2018/7/26 0:00:00
修稿时间:2018/8/28 0:00:00

Role of Hydrogen Bonding in Phase Transition of Poly(ethylene oxide) in An Ionic Liquid
Zhao Xin-Jun and Li Xun.Role of Hydrogen Bonding in Phase Transition of Poly(ethylene oxide) in An Ionic Liquid[J].Journal of Atomic and Molecular Physics,2019,36(5):739-746.
Authors:Zhao Xin-Jun and Li Xun
Affiliation:Yili Normal University and Xinjiang Uygur Autonomous Region People''s Hospital
Abstract: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 inEMIM]BF4]. At high volume fractions of PEO, the role of type I and type II hydrogen bonds in phase transition is important.
Keywords:poly(ethylene oxide) (PEO)  ionic liquid ([EMIM][BF4])  phase transition  hydrogen bonding
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