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    庄昌清, 岳红, 张慧军, 刘倩. 杜仲胶玻璃化转变温度的分子模拟[J]. 功能高分子学报, 2010, 23(4).
    引用本文: 庄昌清, 岳红, 张慧军, 刘倩. 杜仲胶玻璃化转变温度的分子模拟[J]. 功能高分子学报, 2010, 23(4).
    ZHUANG Chang-qing, YUE Hong, ZHANG Hui-jun, LIU Qian. Molecular Simulation of the Glass Transition Temperature for GuattaPercha[J]. Journal of Functional Polymers, 2010, 23(4).
    Citation: ZHUANG Chang-qing, YUE Hong, ZHANG Hui-jun, LIU Qian. Molecular Simulation of the Glass Transition Temperature for GuattaPercha[J]. Journal of Functional Polymers, 2010, 23(4).

    杜仲胶玻璃化转变温度的分子模拟

    Molecular Simulation of the Glass Transition Temperature for GuattaPercha

    • 摘要: 对杜仲胶的玻璃化转变温度进行了分子动力学模拟。首先,计算了不同聚合度的反式聚异戊二烯的溶度参数,确定了合理的反式聚异戊二烯结构模型的聚合度为20;然后,用分子动力学模拟获得反式聚异戊二烯在不同温度下的比体积,通过对模拟得到的比体积温度(V-T)作图,求得玻璃化转变温度(Tg)为210 K,采用差示扫描量热(DSC)法实测得到的Tg为203 K,两种结果在误差允许范围内基本一致,其模拟结果与实测值吻合得较好。

       

      Abstract: Measurement of glass transition temperature (Tg) change was carried out using the MD simulation. First, MD dynamics was performed to find the relationship between computed solubility parameters and repeating unit of trans1,4polysoprene. It is reasonable that choosing 20 repeating units of the polymer to calculate the glass trasition temperature for GuattaPercha. Then, MD simulation was performed to calculate the relationship between specific volume and temperature of trans1,4polysoprene. Results show that the MD simulation method can forecast Tg of GuattaPercha because the simulation result of Tg which is 210 K is almost compatible with the DSC experimental result of Tg which is 203 K in the range of allowable error.

       

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