基于密度泛函理论对TNDPT衍生物结构和性能的研究

Study on the Structure and Properties of TNDPT Derivatives Based on DFT

基于TNDPT基本结构单元,采用密度泛函方法,在B3PW91/6-31G(d,p)级别下,对TNDPT及其衍生物进行了研究并验证了计算精度。结果表明:TNDPT及其衍生物的晶体密度变化范围为1.748~1.964 g·cm^(-3),-NO_(2)、-ONO_(2)、-NHNO_(2)对于提高相应化合物的晶体密度起关键作用;-N_(3)能够显著提高相应衍生物的固相生成焓,表明该类化合物的燃烧放热更多;8种化合物的爆速变化范围为8.47~9.72km·s^(-1),爆压变化范围为31.28~44.49GPa,格尼速度变化范围为2.83~3.15km·s^(-1),其中含氧类含能基团对于相应衍生物的爆轰性能贡献最大;结合分子自由空间值以及撞击感度计算值可综合衡量衍生物的稳定性,-NH_(2)有利于减小分子的自由空间,提高相应衍生物的稳定性。

Inspired by the basic structural unit of TNDPT,the density functional theory was used to investigate and verify the computational accuracy of TNDPT and its derivatives at the B3PW91/6-31G(d,p)level.The results show that the crystal density of TNDPT and its derivatives vary from 1.748 g·cm^(-3) to 1.964g·cm^(-3),and-NO_(2),-ONO_(2),and-NHNO_(2) play a key role in increasing the crystal density of the corresponding compounds.-N_(3) can significantly increase the heat of formation in the solid phase of the corresponding derivatives,indicating more exothermic combustion of this class of compounds.The detonation velocity of the eight compounds varies from 8.47km·s^(-1) to 9.72km·s^(-1),the detonation pressure varies from 31.28GPa to 44.49GPa,and the Gurney velocity varies from 2.83km·s^(-1) to 3.15km·s^(-1),with the oxygen-containing energetic groups contributing the most to the detonation performance of the corresponding derivatives.The stability of the derivatives can be measured by combining the molecular free space value and the calculated value of the impact sensitivities.The-NH_(2) helps to reduce the free space of molecules and improve the stability of the corresponding derivatives.