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含能材料  2008 

HTPB推进剂组分溶度参数的分子模拟研究

Keywords: 物理化学,端羟基聚丁二烯(HTPB),溶度参数,无定形动力学(ACD),Blend方法,Synthia方法

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Abstract:

采用无定形动力学(amorphouscelldynamics,ACD)方法、Synthia方法和Blend方法,对端羟基聚丁二烯(HTPB)粘合剂及其常用的增塑剂、固化剂组分的溶度参数进行了模拟计算,对组分间的相溶性进行了判断。结果表明:ACD方法可以定性的模拟组分的溶度参数,Synthia方法则能够定量模拟组分的溶度参数,Blend方法可以定性直观展示组份间的相溶性及温度、摩尔含量的影响;几种方法模拟结论与实验基本吻合。常用的增塑剂满足HTPB体系相溶性要求,固化剂异佛尔酮二异氰酸酯(IPDI)、氮丙啶三(-2甲基氮丙啶-1)氧化磷(MAPO)与HTPB相溶性好于甲苯二异氰酸酯(TDI)及六次甲基二异氰酸酯(HDI),相溶性对固化效果有一定影响。计算了几种含能增塑剂与HTPB的相溶性,结果不太理想。

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