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

作　　者：庄昌清[1] 岳红[1] 张慧军[1] 刘倩[1] 

机构地区：[1]西北工业大学理学院应用化学系,西安710129

出　　处：《功能高分子学报》2010年第4期409-412,共4页Journal of Functional Polymers

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。Measurement of glass transition temperature（T_g） 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 T_g of Guatta-Percha because the simulation（result） of T_g which is 210 K is almost compatible with the DSC experimental result of T_g which is 203 K in the range of allowable error.

关 键 词：杜仲胶 玻璃化转变温度 分子动力学 模拟 

分 类 号：TQ172.79[化学工程—水泥工业]