摘要
应用分子力学和分子动力学的方法对3种不同构型聚丙烯高分子的玻璃化转变温度进行了模拟.用NPT(等温等压)分子动力学模拟获得聚丙烯(PP)在不同温度下的特征体积,通过对模拟得到的V-T做图,求得玻璃化转变温度,其结果与实验值吻合较好.并分析了聚丙烯主链柔顺性和立构规整度对高分子玻璃化转变的影响.
Molecular mechanics and molecular dynamics methods have been used to investigate the glass transition of three different configuration of polypropylene. The glass transition temperature has been detemained as the temperature making the discontinuity in slope of the V-T simulation data in NPT molecular dynamics simulation. There was good agreement between experimental results and values of Tg obtained from the simulations. The effects of chain flexibility and tacticity on the glass transition of PP have also been investigated.
出处
《分子科学学报》
CAS
CSCD
北大核心
2009年第1期1-4,共4页
Journal of Molecular Science
基金
国防973计划资助项目(61338)
中北大学青年科学基金资助项目
关键词
聚丙烯
分子动力学模拟
玻璃化转变温度
回转半径
polypropylene
molecular dynamics simulations
glass transition temperature
radius of gyration
