叠氮粘合剂与硝酸酯溶度参数的分子动力学模拟

为了预测叠氮粘合剂与硝酸酯的混溶性,采用分子动力学模拟方法对不同软段、硬段组成的叠氮聚醚热塑性弹性体以及硝酸酯的内聚能密度和溶度参数进行了模拟计算,结果表明:叠氮预聚物和叠氮粘合剂与硝化二乙二醇(DEGDN)、硝化三乙二醇(TEGDN)的混溶性比硝化甘油(NG)、1,2,4-丁三醇三硝酸酯(BTTN)及NG DEGDN混合溶液的混溶性好;叠氮预聚物中,PAMCMO与各种硝酸酯的混溶性明显优于GAP、BAMO、AMMO;虽然引入了硬段使三种叠氮粘合剂比其预聚物的溶度参数有所提高,但计算的几种叠氮粘合剂与硝酸酯的混溶性仍不太理想;在叠氮预聚物中引入改善力学性能的四氢呋喃链段时,其与硝酸酯的混溶性明显低于以叠氮均聚物为软段的聚氨酯粘合剂。

Molecular Dynamics Simulation of Solubility Parameter of Azide Binders and Nitrate Ester

Cohesive energy density and solubility parameter of nitrate ester plasticizers,azide prepolymer and azide thermoplastic elastomers which consisted of different soft segment and hard segment were calculated respectively by molecular dynamics simulation method. The results show that the miscibility of azide prepolymer or azide thermoplastic elastomer with diethyl-eneglycol dinitrate (DEGDN), triethyleneglycol dinitrate (TEGDN) is better than that with (nitroglycerin) NG, (1,2,4-butanetrioltrinitrate) BTTN or NG DEGDN; and PAMCMO shows much better miscibility with nitrate ester plasticizer than GAP, BAMO, AMMO. Although the solubility parameter of azide thermoplastic elastomers calculated is higher than that of prepolymer, the miscibility is still not well. The homopolymer of azide prepolymer show better miscibility with nitrate ester plasticizers than their copolymer with THF.