ATO的DFT研究、热力学性质及绝热至爆时间(英文)

A Density-Functional Theoretical Investigation,Thermodynamic Properties and Adiabatic Time-to-Explosion of ATO

用DFT法在B3LYP/6-311G＊＊水平上对作为结构单元的4-氨基-1,2,4-三唑-5-酮（ATO）进行了理论研究,评述了它的布居分析及稳定性。运用Micro-DSC微热量仪对ATO的比热容进行了测定,拟合得到其比热容与温度的关系式为Cp=1.482915-6.209699×10^-3T＋1.699017×10^-5T2（J·g^-1·K^-1）和298.15K时标准摩尔热容114.18J·mol^-1·K^-1。根据热容与热力学函数关系,计算得到了ATO以298.15K为基准在283~353K温区的焓、熵和吉布斯自由能。根据热容关系式及其热分解参数估算其绝热至爆时间为408.05s。

The theoretical investigation on 4-amino-1,2,4-triazol-5-one （ATO） as a structure unit was carried out by using density functional theory （DFT） method at the B3LYP/6-3IIG^＊＊ level, and the population analysis and the stability was also discussed. The specific heat capacity of ATO was determined with continuous Cp mode of microcalorimeter （Micro-DSC III ）. The relationship between the specific heat capacity of ATO and the thermodynamic temperature Cp =1. 482 915 -- 6. 209 699×10^-3T＋1. 699 017×10^-5T^2（J·g^-1·K^-1） and the standard molar specific heat capacity of ATO of 114.18J·mol^-1·K^-1 in 298. 15K were obtained. According to the relationship between specific heat capacity and thermodynamic functions： enthalpy, entropy, Gibbs free energy of ATO in the range from 283K to 353K, relative to the standard temperature 298.15K, were calculated. Using the relationship between Cpand Cp and the thermal decomposition parameters, adiabatic time to-explosion of ATO was also evaluated to be 408.05 s.