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.
作者
马鹏
王金鹏
朱顺官
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)
出处
《化学研究与应用》
CAS
CSCD
北大核心
2018年第9期1451-1456,共6页
Chemical Research and Application
