杜仲胶/天然橡胶/低密度聚乙烯玻璃化温度的MD模拟  

Molecular Dynamics Simulation on the Glass Transition Temperatures of TPI/NR/LDPE

作　　者：张慧军[1] 岳红[1] 庄昌清[1] 刘倩[1] 

机构地区：[1]西北工业大学理学院应用化学系,陕西西安710129

出　　处：《塑料》2011年第1期100-102,127,共4页Plastics

摘　　要：玻璃化转变温度(Tg)对该共混材料的形状记忆性能有着重要意义,根据共混物的主要性质搭建合理的无定形结构模型,选用COMPASS力场、在恒温恒压(NPT)系综下,采用分子动力学(MD)方法模拟计算共混聚合物在不同温度时的比体积。研究结果表明:比体积与温度的关系曲线斜率在Tg处会发生转折;模拟计算得到的Tg为384.09 K,采用差示扫描量热(DSC)法实测得到的Tg为380.33 K,两种结果在误差允许范围内基本一致,表明MD法可以用来预测共混聚合物材料的Tg。Glass transition temperature （Tg） was great significance for the shape memory properties of blends . The amorphous model was built on the main performance of the polymer blends. Under the COMPASS（ Condensed-Phase Optimized Molecular Potentials for Atomistic Simulation Studies） force field and in the NPT ensemble, the specific volumes of polymer blends were calculated by molecular dynamics （MD） method at different temperatures. The results showed that the specific volume and temperature curve slope had turn around in the Tg Department;and the simulation result of Ts was 384.09 K,but with the DSC,the experimental result of T was 380.33 K. The two results were basically the same conclusion in the range of allowable error. And this conclusion showed that the MD method could be used to predict the Tg of polymer blends.

关 键 词：杜仲胶 天然橡胶 低密度聚乙烯 玻璃化转变温度 分子动力学模拟 

分 类 号：TQ432[化学工程] TQ325.12