摘要
玻璃化转变温度(T_g)对研究NR(天然橡胶)/CIIR(氯丁橡胶)/TPI(杜仲胶)共混物的阻尼性能具有重要意义。首先在COMPASS力场和恒温恒压(NPT)系综条件下,采用分子动力学(MD)模拟方法计算不同聚合度时NR、CIIR和TPI的溶度参数(δ),并确定计算所需的最小聚合度;然后根据共混物的主要性质,结合最小聚合度要求,搭建无定形结构模型。研究结果表明:通过MD模拟方法计算得共混物的T_g为305.92 K,采用差示扫描量热(DSC)法实测得共混物的T_g为297.46 K,两种结果在误差允许范围内基本一致。
The Tg（glass transition temperature） had great significance for investigating damping properties of NR/CIIR/TPI（natural rubber/neoprene/gutta-percha） polymer blend. At first,under conditions of the COMPASS （condensed-phase optimized molecular potentials for atomistic simulation studies） force field and the NPT（constant press and temperature） ensemble,the solubility parameters（6） with different polymerization degrees of NR,CIIR and TPI were calculated by MD（moleeular dynamics） simulation method,and the required minimal polymerization degree for calculation was determined. Then, an amorphous cell model was built by main properties of polymer blend and required minimal polymerization degree. The research results showed that the Tg of polymer blend were 305.92 K（caleulated by MD simulation） and 297.46 K[tested by DSC （differential scanning calorimetry）] respectively, the two results were basically consistent in range of allowable error.
出处
《中国胶粘剂》
CAS
北大核心
2013年第9期14-18,共5页
China Adhesives
关键词
天然橡胶
氯丁橡胶
杜仲胶
分子动力学
模拟
玻璃化转变温度
natural rubber （NR）
neoprene （CIIR）
gutta-percha （TPI）
molecular dynamics （MD）
simulation
glass transition temperature（Tg）
