ADGN/粘合剂共混物相容性的分子动力学和介观模拟研究  

Molecular Dynamics and Mesoscopic Simulation Study on Compatibility of ADGN Adhesive Blends

作　　者：刘红妮[1] 郑瑞雪 高杰[1] 丁峰[1] 鄂秀天凤 LIU Hong-ni;ZHENG Rui-xue;GAO Jie;DING Feng;E Xiu-tian-feng(Xi’an Modern Chemistry Research Institute,Xi’an,710065;School of Chemistry and Chemical Engineering,Beijing Institute of Technology,Beijing,100081)

机构地区：[1]西安近代化学研究所,陕西西安710065 [2]北京理工大学化学与化工学院,北京100081

出　　处：《火工品》2024年第6期77-83,共7页Initiators & Pyrotechnics

基　　金：国防重大专项项目。

摘　　要：为研究ADGN/粘合剂共混物的相容性,采用分子动力学(MD)模拟方法计算了ADGN/GAP、ADGN/NC共混体系的密度、内聚能密度、溶度参数、结合能及玻璃化温度,并通过介观动力学模拟分析了ADGN含量对2种共混体系的介观形貌和有序度参数的影响。结果表明:ADGN与GAP、NC均相容,其中,ADGN与GAP的相容性更好。ADGN/GAP、ADGN/NC共混体系的玻璃化转变温度与单独粘合剂相比均有所降低,表明ADGN对GAP和NC均有较好的增塑性能。20℃条件下,ADGN/GAP共混体系质量配比为60/40时,两相的混溶性最好;质量配比为30/70时,两相发生了显著的团聚现象;ADGN/NC共混体系质量配比为60/40时,两相发生了显著的相分离现象;质量配比增大到70/30时,体系的混溶性明显改善。To study the compatibility of ADGN/adhesive blends,molecular dynamics(MD)simulation method was used to calculate the density,cohesive energy density,solubility parameters,binding energy and glass transition temperature of ADGN/GAP and ADGN/NC blend systems.And the influence of ADGN content on the mesoscopic morphology and order parameters of the two blend systems was analyzed through mesoscopic dynamic simulation.The results show that ADGN is compatible with both GAP and NC,among which,ADGN has better compatibility with GAP.The glass transition temperature of ADGN/GAP and ADGN/NC blend systems has been reduced compared to individual adhesives,indicating that ADGN has good plasticizing properties for both GAP and NC.At 20℃,when the mass ratio of ADGN/GAP blend system is 60/40,the miscibility of the two phases is the best;When the mass ratio is 30/70,significant agglomeration occurs between the two phases;When the mass ratio of ADGN/NC blend system is 60/40,significant phase separation occurs between the two phases;When the mass ratio increases to 70/30,the miscibility of the system is significantly improved.

关 键 词：1 5-二叠氮基-3-氧杂戊烷(ADGN) 缩水甘油叠氮基聚醚(GAP) 硝化纤维素(NC) 分子动力学模拟 介观模拟 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] TQ560.4[化学工程—炸药化工]