کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
582797 | 877859 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Predicting activation energy of thermolysis of polynitro arenes through molecular structure
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
بهداشت و امنیت شیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The paper presents a new method for activation energy or the Arrhenius parameter Ea of the thermolysis in the condensed state for different polynitro arenes as an important class of energetic molecules. The methodology assumes that Ea of a polynitro arene with general formula CaHbNcOd can be expressed as a function of optimized elemental composition as well as the contribution of specific molecular structural parameters. The new method can predict Ea of the thermolysis under conditions of Soviet Manometric Method (SMM), which can be related to the other convenient methods. The new correlation has the root mean square (rms) and the average deviations of 13.79 and 11.94Â kJ/mol, respectively, for 20 polynitro arenes with different molecular structures. The proposed new method can also be used to predict Ea of three polynitro arenes, i.e. 2,2â²,2â³,4,4â²,4â³,6,6â²,6â³-nonanitro-1,1â²:3â²,1â³-terphenyl (NONA), 3,3â²-diamino-2,2â²,4,4â²,6,6â²-hexanitro-1,1â²-biphenyl-3,3â²-diamine (DIPAM) and N,N-bis(2,4-dinitrophenyl)-2,4,6-trinitroaniline (NTFA), which have complex molecular structures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 160, Issue 1, 15 December 2008, Pages 142-147
Journal: Journal of Hazardous Materials - Volume 160, Issue 1, 15 December 2008, Pages 142-147
نویسندگان
Mohammad Hossein Keshavarz, Hamid Reza Pouretedal, Arash Shokrolahi, Abbas Zali, Abolfazl Semnani,