کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
584823 877898 2007 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Crystal density predictions for nitramines based on quantum chemistry
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی بهداشت و امنیت شیمی
پیش نمایش صفحه اول مقاله
Crystal density predictions for nitramines based on quantum chemistry
چکیده انگلیسی
An efficient and convenient method for predicting the crystalline densities of energetic materials was established based on the quantum chemical computations. Density functional theory (DFT) with four different basis sets (6-31G**, 6-311G**, 6-31+G**, and 6-311++G**) and various semiempirical molecular orbital (MO) methods have been employed to predict the molecular volumes and densities of a series of energetic nitramines including acyclic, monocyclic, and polycyclic/cage molecules. The relationships between the calculated values and experimental data were discussed in detail, and linear correlations were suggested and compared at different levels. The calculation shows that if the selected basis set is larger, it will expend more CPU (central processing unit) time, larger molecular volume and smaller density will be obtained. And the densities predicted by the semiempirical MO methods are all systematically larger than the experimental data. In comparison with other methods, B3LYP/6-31G** is most accurate and economical to predict the solid-state densities of energetic nitramines. This may be instructive to the molecular designing and screening novel HEDMs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 141, Issue 1, 6 March 2007, Pages 280-288
نویسندگان
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