1,1-二氨基-2,2-二硝基乙烯的比热容、热力学性质及绝热至爆时间研究

Special Heat Capacity,Thermodynamic Properties and Adiabatic Time-to-Explosion of 1,1-Diamino-2,2-dinitroethylene

应用Micro-DSCⅢ微热量仪的两种连续比热容测定模式对1,1-二氨基-2,2-二硝基乙烯(FOX-7)比热容进行了测定.得到298.15K时FOX-7的标准摩尔比热容分别为176.56和176.02J·mol-1·K-1,相对偏差为0.31%.运用Gaussian03W程序的DFT-RB3LYP/6-311++G**方法对FOX-7在283～353K温度范围内进行了比热容理论计算,结果为147.11～170.54J·mol-1·K-1,与Micro-DSCⅢ微热量仪测定值偏差在13.27%～15.46%之间.用测得的比热容方程计算了298.15K为基础的FOX-7的热力学函数并得到了绝热至爆时间.

The standard molar special heat capacity of 1,1-diamino-2,2-dinitroethylene （FOX-7） was determined with two continuous Cp modes of a mircocalorimeter （Micro-DSCⅢ） to be 176.56 and 176.02 J·mol^-1·K^-1 at 298.15 K, respectively. The relative deviation between these two results is 0.31%. The special heat capacity of FOX-7 was also calculated by a DFT-RB3LYP/6-311＋＋G＊＊ method in Gaussian 03W package, and the relative deviation between theoretical calculation and experimental determination ranged from 13.27% to 15.46% within 283-353 K. Using the above determination results of special heat capacity, thermodynamic functions of FOX-7, relative to the standard temperature 298.15 K, were calculated through the thermodynamic relationship, and adiabatic time-to-explosion was also obtained.