| 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 |
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| 引用本文： | 徐抗震,宋纪蓉,赵凤起,曹哲晖,马海霞,胡荣祖,高红旭,黄洁. 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[J]. 化学学报, 2007, 65(24): 2827-2831 |
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| 作者姓名： | 徐抗震 宋纪蓉 赵凤起 曹哲晖 马海霞 胡荣祖 高红旭 黄洁 |
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| 作者单位： | 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;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;故宫博物院文保科技部,北京,100009;西安近代化学研究所,西安,710065 |
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| 基金项目： | 国家自然科学基金 , 国防重点实验室基金 , 陕西省自然科学基金 |
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| 摘 要： | 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.
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| 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 |
| 收稿时间： | 2007-03-06 |
| 修稿时间： | 2007-11-13 |
Special Heat Capacity, Thermodynamic Properties and Adiabatic Time-to-Explosion of 1,1-Diamino-2,2-dinitroethylene |
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| XU Kang-Zhen,SONG Ji-Rong,ZHAO Feng-Qi,CAO Zhe-Hui,MA Hai-Xia,HU Rong-Zu,GAO Hong-Xu,HUANG Jie. Special Heat Capacity, Thermodynamic Properties and Adiabatic Time-to-Explosion of 1,1-Diamino-2,2-dinitroethylene[J]. Acta Chimica Sinica, 2007, 65(24): 2827-2831 |
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| Authors: | XU Kang-Zhen SONG Ji-Rong ZHAO Feng-Qi CAO Zhe-Hui MA Hai-Xia HU Rong-Zu GAO Hong-Xu HUANG Jie |
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| Affiliation: | (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) |
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| Abstract: | 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. |
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| Keywords: | 1 1-diamino-2 2-dinitroethylene (FOX-7) special heat capacity thermodynamic property adiabatic time-to-explosion |
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