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.
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