RDX的比热容、热力学性质及绝热至爆时间

Specific Heat Capacity,Thermodynamic Properties and Adiabatic Time-to-Explosion of RDX

应用Micro-DSCⅢ微热量仪测定了RDX的比热容，得到了二次方温度方程，298．15K时RDX的标准摩尔比热容为251．17J·mol^-1·K^-1。运用Gaussian 03W程序的DFT—RB3LYP／6—311＋＋G^＊＊方法对RDX在280～350K的温区内进行比热容理论计算。结果表明，理论值低于实测值，偏差在12．72％～15．94%。用测得的比热容方程计算了298．15K为基础的RDX的热力学函数，并得到了绝热至爆时间为3．10～3．19s。

The specific heat capacity of RDX was determined with the continuous Cp mode of mierocalorimeter （Micro -DSC Ⅱ , SETARAM）. Quadratic equation of Cpwith temperature was obtained. The standard mole specific heat capacity of RDX was 251. 17J · mol^-1 · K^-1at 298. 15K. Furthermore, specific heat capacity of RDX was calculated by DFT-RB3LYP/6 311＋ ＋G^＊＊ method in Gaussian 03W package, the results of theoretical calculation are all lower than those of experiment determination, the relative deviation ranged from 12.72% to15.94% within 280-350K. Using the above determination results of specific heat capacity, thermodynamic functions of RDX,o relative to the standard temperature 298. 15K, were calculated through thermodynamic relationship, and adiabatic time-to-explosion was also obtained to be a certain value of 3.10-3.19s.