کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591098 | 1507007 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational investigation on HEDM of azoic and azoxy derivatives of DAF, FOX-7, TATB, ANPZ and LLM-105
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Computational investigation on HEDM of azoic and azoxy derivatives of DAF, FOX-7, TATB, ANPZ and LLM-105 Computational investigation on HEDM of azoic and azoxy derivatives of DAF, FOX-7, TATB, ANPZ and LLM-105](/preview/png/9591098.png)
چکیده انگلیسی
Crystal densities, heats of formation (HOF) in gas phase, relative specific impulses (RIs) vs. octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), heats of detonation (HOD), detonation velocities (VD) and pressures (PD) of azoic and azoxy derivatives of 3,4-diaminofuran (DAF), 1,1-diamino-2,2-dinitroethylene (FOX-7), 1,3,5-triamino-2,4,6-trinitro-benzene (TATB), 2,6-diamino-3,5-dinitropyrazine (ANPZ) and 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) were calculated by quantum chemistry, molecular mechanics and Monte Carlo methods to design new high energy density materials (HEDM). The stabilities of FOX-7's derivatives were discussed using bond lengths, natural bond orbital (NBO) and nitro group net charge analyses. 1,1â²-diamino-2,2,2â²,2â²-tetranitro-1,1â²-azoethylene (M1) was recommended to be very promising energetic materials for its good stability and excellent detonation properties: the HOF is 648.6Â kJ/mol, the crystal density is 1.95Â g/cm3, the HOD is 5.66Â kJ/g, the VD is 9.68Â km/s, the PD is 43.42Â GPa and the RIs is 1.077. Furthermore, the probability to synthesize the derivatives directly by the basic compounds was evaluated by Fukui function calculation on nitrogen atoms on the amino groups in these basic compounds. As a result, only DAF can directly and easily react with single-electron oxidant and another way to synthesize M1 should be considered.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 728, Issues 1â3, 2 September 2005, Pages 129-134
Journal: Journal of Molecular Structure: THEOCHEM - Volume 728, Issues 1â3, 2 September 2005, Pages 129-134
نویسندگان
Zhang Chaoyang, Shu Yuanjie, Zhao Xiaodong, Dong Haishan, Wang Xinfeng,