摘要
玻璃化转变是决定聚合物改性与加工等综合性能的重要环节。基于分子动力学方法,采用NPT(等温等压)正则系综,研究了聚丁二酸丁二醇酯(PBS)的玻璃化转变行为及主要影响因素。结果表明,PBS玻璃化转变温度为243.7K,与前人实验结果较为吻合;二面角扭转能、非键能及分子内氢键强度在243.7K附近发生突变,对PBS的玻璃化转变行为起到重要作用,是导致PBS出现玻璃化转变的根源之一。
Glass transition is a very important progress determining the performance of polymer modification and processing. The isothermal-isobar molecular dynamics （MD） simulation has been used to investigate the glass transition behavior of poly（butylene succinate） （PBS） and the main factors influencing it. The glass transition tempera- ture is calculated to be 243.7K, which agrees quite well with experimental results. It is also found that the curves of dihedral torsion energy, nonbond energy and hydrogen bond versus temperature respectively appear inflection point near 243. 7K, which are the main factors influencing the glass transion behavior of PBS.
关键词
分子动力学
聚丁二酸丁二醇酯
玻璃化转变
力场能量项
氢键
molecular dynamics, poly（butylene succinate）, glass transition, energy components, hydrogen bond
