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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (24): 2827-2831. 上一篇    下一篇

研究论文

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

徐抗震1, 宋纪蓉*,1,2, 赵凤起3, 曹哲晖1, 马海霞1, 胡荣祖3, 高红旭3,黄洁1   

  1. (1西北大学化工学院 陕西省物理无机化学重点实验室 西安 710069)
    (2故宫博物院文保科技部 北京 100009)
    (3西安近代化学研究所 西安 710065)
  • 投稿日期:2007-03-06 修回日期:2007-09-10 发布日期:2007-12-28
  • 通讯作者: 宋纪蓉

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

XU Kang-Zhen1; SONG Ji-Rong*,1,2; ZHAO Feng-Qi3; CAO Zhe-Hui1; MA Hai-Xia1; HU Rong-Zu3; GAO Hong-Xu3; HUANG Jie1   

  1. (1 Department of Chemical Engineering, Shaanxi Key Laboratory of Physico-inorganic Chemistry, Northwest University, Xi'an 710069)
    (2 Conservation Technology Department, The Palace Museum, Beijing 100009)
    (3 Xi'an Modern Chemistry Research Institute, Xi'an 710065)
  • Received:2007-03-06 Revised:2007-09-10 Published:2007-12-28
  • Contact: SONG Ji-Rong

PDF

917

被引次数

44

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298.15 K时FOX-7的标准摩尔比热容分别为176.56和176.02 J•mol－1•K－1, 相对偏差为0.31%. 运用Gaussian 03W程序的DFT-RB3LYP/6-311＋＋G**方法对FOX-7在283～353 K温度范围内进行了比热容理论计算, 结果为147.11～170.54 J•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298.15 K为基础的FOX-7的热力学函数并得到了绝热至爆时间.

关键词: 1,1-二氨基-2,2-二硝基乙烯(FOX-7), 比热容, 热力学性质, 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.

Key words: 1,1-diamino-2,2-dinitroethylene (FOX-7), special heat capacity, thermodynamic property, adiabatic time-to-explosion