PBT与含能增塑剂相互作用的分子动力学模拟

Molecular D ynam ics Sim ulation of Interaction between PBT and Energetic Plasticizer

为了筛选与3,3-二叠氮甲基氧丁环与四氢呋喃共聚物(PBT)粘合剂相容且与PBT混合物有低玻璃化转变温度的含能增塑剂,用分子动力学(MD)方法,模拟研究了PBT粘合剂与三缩三乙二醇二硝酸(TEGDN)、1,3-二叠氮基-2-乙基-2-硝基丙烷(DAENP)、丁基硝氧乙基硝胺(Bu-NENA)、1-烯丙基-3(5),4-二硝基吡唑(ADNP)、双2,2-二硝基丙醇缩甲醛/双2,2-二硝基丙醇缩乙醛混合物(BDNPF/A,或A3,两者质量比为1∶1)5种含能增塑剂之间的相容性、PBT/增塑剂共混物的玻璃化转变温度。分析了PBT粘合剂与含能增塑剂相互作用的原因。结果表明,含能增塑剂优劣次序为Bu-NENA>DAENP>A3>TEGDN>ADNP,TEGDN、ADNP与PBT不相容;PBT/含能增塑剂的玻璃化转变温度顺序为PBT/Bu-NENA<PBT/TEGDN<PBT/DAENP<PBT/ADNP<PBT/A3。与现用的PBT增塑剂A3相比,Bu-NENA、DAENP与PBT相容性更好,且PBT/Bu-NENA和PBT/DAENP混合体系的玻璃化转变温度更低。

To select the energetic plasticizer which is compatible with 3,3-bis（ azido methyl） oxetane（BAMO） and tetrahydroxyl furan（THF） copolymer（PBT） and has low glass-transition temperatures of the mixture with PBT, the compatibilities between PBT and five kinds of energetic plasticizers, triethyleneglycol dinitrate（ TEGDN ）, 1,3-diazido-2-ethy（-2-nitropropane（DAENP） , N-bu- tyl nitroxyethyl nitramine（ Bu-NENA）, 1-allyl-3,4-dinitropyrazole（ADNP）, his（2,2-dinitropropyl） formal and bis（2,2-dinitropro- pyl） formal acetal mixture （mass ratio of BDNPF/A is 1 ： 1, A3 ）, and glass-transition temperatures of PBT plasticizer blends were simulated and studied by means of MD method. The reasons of the interaction between PBT binder and energetic plasticizer were analyzed. Results show that the compatibility order of PBT and energetic plasticizer is Bu-NENA〉DAENP〉A3 〉TEGDN 〉ANDP, TEGDN and ANDP are incompatible with PBT. The order of glass transition temperatures of the PBT and plasticizer mixture is PBT/Bu-NENA〈PBT/TEGDN〈PBT/DAENP〈PBT/ADNP〈PBT/A3. The compatibility between Bu-NENA and DAENP and PBT is better compared with the existing PBT plasticizer A3 and the glass transition temperatures of the PBT/Bu-NENA and PBT/DAENP mixed system are lower.