乙二胺-三乙烯二胺/甲胺-三乙烯二胺高氯酸盐共晶含能材料的制备和理论计算研究  

Synthesis and theoretical calculation on the cocrystal of ethylenedia mine triethylenediamine-perchlorate and methylamine triethylenediamine-perchlorate energetic materials

作　　者：马鹏 王金鹏 朱顺官[2] MA Peng;WANG Jin-peng;ZHU Shun-guan(College of safety science and engineering,Nanjing Tech University,Nanjing 211816,China;School of Chemical enginering,Nanjing University of Science and Technology,Nanjing 2100940,China)

机构地区：[1]南京工业大学安全科学与工程学院,江苏南京211816 [2]南京理工大学化工学院,江苏南京210094

出　　处：《化学研究与应用》2018年第9期1451-1456,共6页Chemical Research and Application

摘　　要：制备并解析了有机胺高氯酸盐共晶SY(乙二胺-三乙烯二胺高氯酸盐)和MT(甲胺-三乙烯二胺高氯酸盐),实验方法研究表明SY和MT中含有大量分子内和分子间氢键,形成多元环状结构,保证了晶体结构的稳定;采用分子动力学模拟的方法利用COMPASS力场分析了SY和MT在不同温度(213K-513K)下的动力学行为,研究结果表明SY和MT中N-H键L_(ave)和L_(max)变化量超过0. 07,判定其为SY和MT的引发键;在外电场作用下,C-N和N-H键键长均有所增加,而Cl-O键键长缩短,说明电场对不同键的影响不一致;在高温下(275K-515K)的分子动力学研究表明,SY和MT的能隙均变小,说明共晶的感度随温度的升高而变高。The cocrystal of amine-perchlorate energetic materials SY(EthylenediaMine Triethylenediamine-perchlorate)and MT(Methylamine Triethylenediamine-perchlorate),which own lots of hydrogen bonds,were synthesized.The molecular dynamic method with COMPASS force field was employed to study the properties of SY and MT at different temperatures(213K-513K),and the results showed that trigger bond of SY and MT were N-H,as the change of L ave和L max were over 0.07.When the electronic filed was added,the bond of C-N and N-H became longer,but Cl-O was the opposite.Also,the band gap of SY and MT was narrower at the temperature between 275K and 515K.

关 键 词：有机胺高氯酸盐共晶 制备 分子动力学模拟 电场 

分 类 号：O641.1[理学—物理化学]