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含能材料  2014 

HTPE/增塑剂共混体系相容性的分子动力学模拟

DOI: 10.3969/j.issn.1006-9941.2014.05.003

Keywords: 物理化学,端羟基聚醚(HTPE),增塑剂,相容性,分子动力学模拟

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Abstract:

用分子动力学(MD)方法模拟研究了粘结剂端羟基聚醚(HTPE)与增塑剂邻苯二甲酸二丁酯(DBP),癸二酸二辛酯(DOS)和邻苯二甲酸二乙酯(DEP)的相容性及HTPE/增塑剂共混物的玻璃化转变温度(Tg)。结果表明,当共混体系中存在较强的分子间氢键作用时,通过分析结合能、径向分布函数和玻璃化转变温度,可综合评价HTPE与增塑剂的相容性。HTPE与三种增塑剂相容性的优劣顺序为HTPE/DBP>HTPE/DOS>HTPE/DEP;通过温度-比容关系得到了HTPE,HTPE/DBP,HTPE/DOS及HTPE/DEP四种体系的Tg,依次为190.26,176.30,168.82,178.33K。

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