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Structural Characterization and Thermal Properties of 1-Amino-1-ethylamino-2,2-dinitroethylene
Kang-zhen Xu*,Feng-qi Zhao*,Feng Wang,Han Wang,Jin-an Luo,Jin-an Luo
Author NameAffiliationE-mail
Kang-zhen Xu* Xi'an Modern Chemistry Research Institute, Xi'an 710065, ChinaDepartment of Chemical Engineering, Northwest University, Xi'an 710069, China xukz@nwu.edu.cn 
Feng-qi Zhao* Xi'an Modern Chemistry Research Institute, Xi'an 710065, China zhaofqi@163.com 
Feng Wang Department of Chemical Engineering, Northwest University, Xi'an 710069, China  
Han Wang Xi'an Modern Chemistry Research Institute, Xi'an 710065, China  
Jin-an Luo Department of Chemical Engineering, Northwest University, Xi'an 710069, China  
Jin-an Luo Xi'an Modern Chemistry Research Institute, Xi'an 710065, China  
Abstract:
1-amino-1-ethylamino-2,2-dinitroethylene (AEFOX-7) was synthesized by the reaction of 1,1-diamino-2,2-dinitroethylene (FOX-7) and ethylamine aqueous solution at 92 oC. The the-oretical investigation on AEFOX-7 was carried out by B3LYP/6-311++G**method. The IR frequencies and NMR chemical shifts were performed and compared with the experi-mental results. The thermal behavior of AEFOX-7 was studied with differential scanning calorimetry and thermal gravity-derivative thermogravimetry methods, and can be divided into a melting process and an exothermic decomposition process. The enthalpy, apparent activation energy and pre-exponential factor of the exothermic decomposition reaction were obtained as 374.88 kJ/mol, 169.7 kJ/mol, and 1019.24 s-1, respectively. The critical temper-ature of thermal explosion of AEFOX-7 is 145.2 oC. The specific heat capacity of AEFOX-7 was determined with micro-DSC method and theoretical calculation method, and the molar heat capacity is 214.50 J/(mol K) at 298.15 K. The adiabatic time-to-explosion of AEFOX-7 was calculated to be a certain value between 1.38-1.40 s. The thermal stability of AEFOX-7 is much lower than that of FOX-7.
Key words:  1-Amino-1-ethylamino-2,2-dinitroethylene, 1,1-Diamino-2,2-dinitroethylene, Thermal behavior, Theoretical calculation, Adiabatic time-to-explosion
FundProject:
Structural Characterization and Thermal Properties of 1-Amino-1-ethylamino-2,2-dinitroethylene
徐抗震*,赵凤起*,王锋,王晗,罗金安,胡荣祖
摘要:
1,1-二氨基-2,2-二硝基乙烯(FOX-7)和乙胺水溶液在92 oC下反应合成出了一种新型含能材料1-氨基-1-乙氨基-2,2-二硝基乙烯(AEFOX-7). 利用理论计算方法研究了AEFOX-7的分子结构、红外吸收和核磁共振化学位移. 用DSC和TG/DTG研究了AEFOX-7的热行为. 其热行为可分为一个熔化过程和一个紧接的剧烈放热分解过程. 热分解反应的放热焓、表观活化能和指前因子分别为:374.88,169.7 kJ/mol和1019.24 s-1, 热爆炸的临界温度 是145.2 oC. 采用微量热法和理论计算方法研究了AEFOX-7的比热容,298.15 K时为214.50 J/(mol K).
关键词:  1-氨基-1-乙氨基-2,2-二硝基乙烯,1,1-二氨基-2,2-二硝基乙烯,热行为,理论计算,绝热至爆时间
DOI:10.1088/1674-0068/23/03/335-341
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