2,6-二硝基对二苄醇聚叠氮缩水甘油醚聚氨酯合成及与熔铸炸药的分子动力学模拟  

Synthesis of Polyurethane with 2,6-dinitro-p-dibenzyl Alcoholpolyazide Glycidyl Ether and Molecular Dynamics Simulation with Cast Explosives

作　　者：郑入滔 牛学伟 王丽丽 易勇 王树民[1,2] ZHENG Ru-tao;NIU Xue-wei;WANG Li-li;YI Yong;WANG Shu-min(State Key Laboratory of Environment-friendly Energy Materials,Southwest University of Science and Technology,Mianyang 621010,China;School of Materials and Chemistry,Southwest University of Science and Technology,Mianyang 621010,China;Institute of Computer Application,China Academy of Engineering Physics,Mianyang 621900,China)

机构地区：[1]西南科技大学环境友好能源材料国家重点实验室,绵阳621010 [2]西南科技大学材料与化学学院,绵阳621010 [3]中国工程物理研究院计算机应用研究所,绵阳621900

出　　处：《武汉理工大学学报》2023年第8期33-40,47,共9页Journal of Wuhan University of Technology

摘　　要：传统的熔铸炸药存在一些缺点,脆性较大、力学性能较差是其不可忽视的问题,基于此,国内外众多学者通过做一些相应的改性实验来解决出现的此类问题。对熔铸炸药来讲,其与改性剂分子的作用形式是决定材料力学性能优劣的重点。因此通过自制备的改性剂来对熔铸炸药进行增强改性,采用三步法(醚化、叠氮化、扩链)对其进行制备。起始剂与扩链剂均为2,6-二硝基对二苄醇,按流程制备出新型的含能聚合物,即2,6-二硝基对二苄醇聚叠氮缩水甘油醚聚氨酯,使其可以广泛地应用在基熔铸炸药中,将其与熔铸炸药按比例进行混合,使用分子动力学模拟方法,通过对晶体的不同界面进行分子动力学模拟,可以得到相应的相关相容性、热稳定性以及力学性能等。可以在一定程度上对熔铸炸药实现增强改性,因此通过实验与模拟可以得到该改性剂能在较大程度上对熔铸炸药进行增强改性,并具有成为新的含能聚合物的潜力。Traditional casting explosives have some shortcomings,brittleness,poor mechanical properties are its problems that can't be ignored,based on this,many scholars at home and abroad have solved such problems by doing some corresponding modification experiments.For melting and casting explosives,the form of action with modifier molecules is the key point in determining the mechanical properties of materials.Therefore,the self-prepared modifier was used to enhance the modification of the casting explosive,and it was prepared by three-step method(etherification,azide,chain expansion).The initiator and chain extender are 2,6-dinitro-p-dibenzyl alcohol,and a new type of energetic polymer is prepared according to the process,namely 2,6-dinitro-p-dibenzyl alcohol polyazide glycidyl ether polyurethane,so that it can be widely used in base casting explosives,which are mixed with casting explosives in proportion,using molecular dynamics simulation methods,through molecular dynamics simulation of different interfaces of crystals,the corresponding correlation compatibility,thermal stability and mechanical properties can be obtained.The modified explosive can be enhanced to a certain extent,so it can be obtained through experiments and simulations that the modifier can enhance the modification of the casting explosive to a large extent and has the potential to become a new energetic polymer.

关 键 词：2 6-二硝基对二苄醇 弹性体 粘结剂 力学性能 分子动力学 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]