丁羟胶玻璃化温度的模拟计算  

Analog computation on glass transition temperature of HTPB

作　　者：李红霞[1] 强洪夫[1] 武文明[1] 

机构地区：[1]西安第二炮兵工程学院,陕西西安710025

出　　处：《中国胶粘剂》2009年第3期17-20,共4页China Adhesives

基　　金：国家973资助项目(973-61338)。

摘　　要：丁羟胶的玻璃化转变温度(Tg)预测对丁羟推进剂的贮存、运输和使用具有重要的参考意义。根据丁羟胶的主要性质搭建合理的无定形端羟基聚丁二烯(HTPB)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HTPB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208.00K,采用差示扫描量热(DSC)法实测得到的Tg为194.86K,两种结果在误差允许范围内基本一致,表明MD法可以用来预测丁羟胶的Tg。Forecasting glass transition temperature （Tg） of hydroxyl terminated polybutadiene （HTPB） was significant to storage,transport and use of HTPB propellant. The amorphous model of HTPB was built on the basis of the HTPB＇s main performance. Under the COMPASS（Condensed-Phase Optimized Molecular Potentials for Atomistic Simulation Studies） force field and in the NPT ensemble,the specific volumes of HTPB at different temperatures were calculated by molecular dynamics （MD） method. The research results showed that the MD simulation method can forecast Ts of HTPB because the simulation result of Tg which is 208.00 K is almost compatible with the DSC experimental result of Tg which is 194.86 K in the range of allowable error. The temperature,which can bring slope transition of the specific volume vs. temperature curve,is namely Tg.

关 键 词：丁羟胶 玻璃化转变温度 分子动力学 模拟 

分 类 号：TQ433.42[化学工程]