کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9624537 | 457929 | 2005 | 14 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The mechanism at the initial stage of the room-temperature oxidation of coal
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The mechanism at the initial stage of the room-temperature oxidation of coal The mechanism at the initial stage of the room-temperature oxidation of coal](/preview/png/9624537.png)
چکیده انگلیسی
Based on eight kinds of active group obtained from experiments, novel molecular models of coal are proposed for investigating the mechanism of oxidation of coal at room temperature. The optimized geometries of simulated coal molecules and the thermodynamic data of the species were obtained by DFT-B3LYP and ONIOM methods. The mechanism of initial oxidation at room temperature for each simulated coal molecule is presented and the activation energies of the reactions are calculated. The order of activity of these active groups and the other computational results are in agreement with experiments.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Combustion and Flame - Volume 140, Issue 4, March 2005, Pages 332-345
Journal: Combustion and Flame - Volume 140, Issue 4, March 2005, Pages 332-345
نویسندگان
Ting Shi, Xiaofang Wang, Jun Deng, Zhenyi Wen,