含能聚合物的热导率的预测  

Prediction on Thermal Conductivity of Energetic Polymers

作　　者：郭旭东 谭碧生[1] 黄忠[1] GUO Xu-dong;TAN Bi-sheng;HUANG Zhong(Institute of Chemical Materials, CAEP,Mianyang 621999, China)

机构地区：[1]中国工程物理研究院化工材料研究所,四川绵阳621999

出　　处：《含能材料》2018年第1期80-85,共6页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金(11372289)

摘　　要：为了更好地理解炸药的非冲击起爆和非理想爆轰,采用在共轭聚合物骨架上引入含能基团—NO_2、—N_3和—ONO_2的方法设计了几种新的含能共轭聚合物。通过比较Bicerano热导率计算模型和Askadskii热导率基团贡献法,选择了相对偏差较小的Askadskii热导率基团贡献法对新设计的含能共轭聚合物的热导率进行了计算。结果表明,新设计的共轭含能聚合物具有比非共轭含能聚合物具有更高的热导率,有的可以达到1.0 W·m K^(-1)以上。含能共轭聚合物热导率高于非共轭聚合物的原因可能是在双键和单键交替连接产生的共轭体系中,会产生晶格振动导热和电子导热的耦合,使得整个含能共轭聚合物的传导热能力增强;通过对比新设计的含能共轭聚合物的热导率发现,当含能共轭聚合物单体所占体积更大时,含能共轭聚合物具有更高的热导率。The thermal conductivity of explosives is an important index to understand the non-shock initiation and the non-ideal detonation. On the basis of experimental thermal conductivity data of polymers, two methods for calculating thermal conductivity, which are proposed by Bicerano and Askadskii, respectively, are compared. By calculating and comparing the relative deviations, Askadskiii group contribution method is verified to be efficient and thus adopted, because of its small relative deviation. Based on the analysis results of the structures, properties and thermal conduction mechanism of conjugated polymers, several energetic conjugated polymers are designed by adding energetic groups —NO2, —N3 and —ONO2 up to the conjugated polymer structures. A coupling between phonon conduction and electron conduction in the conjugate systems of energetic conjugated polymers will lead to an increase in the thermal conductivity. Thermal conductivity calculation shows that the new designed conjugated energetic polymers exhibit the enhanced thermal conductivity, above 1.0 W·mK^-1

关 键 词：含能聚合物 热导率 基团贡献法 

分 类 号：TQ560.1[化学工程—炸药化工]