کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
580569 | 1453152 | 2010 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
MATEO: A software package for the molecular design of energetic materials
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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
To satisfy the need of energetic materials chemists for reliable and efficient predictive tools in order to select the most promising candidates for synthesis, a custom software package is developed. Making extensive use of publicly available software, it integrates a wide range of models and can be used for a variety of tasks, from the calculation of molecular properties to the prediction of the performance of heterogeneous materials, such as propellant compositions based on ammonium perchlorate/aluminium mixtures. The package is very easy to use through a graphical desktop environment. According to the material provided as input, suitable models and parameters are automatically selected. Therefore, chemists can apply advanced predictive models without having to learn how to use complex computer codes. To make the package more versatile, a command-line interface is also provided. It facilitates the assessment of various procedures by model developers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 176, Issues 1â3, 15 April 2010, Pages 313-322
Journal: Journal of Hazardous Materials - Volume 176, Issues 1â3, 15 April 2010, Pages 313-322
نویسندگان
Didier Mathieu,