کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6630324 | 1424931 | 2018 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics](/preview/png/6630324.png)
چکیده انگلیسی
This paper presents ReaxFF molecular dynamics simulations of pyrolysis and oxidation processes at 500-2500â¯K and 1000-2800â¯K performed using the GPU-enabled ReaxFF MD code of GMD-Reax and reaction analysis code of VARxMD. The simulation results of a large-scale coal model with varied types of N-containing groups shows that more than 65% N still remains in C40+ fragments and about 25% N migrates into C5-C40 fragments after pyrolysis stage. The evolution tendencies of light gases (NH3, HCN, HNCO, NO, N2 and NO2) and important radicals (CN, NH2/NH, NCO and HNO) with temperature were observed from the slow heat-up coal oxidation simulation at fuel lean condition. The detailed structures and conversion reactions associated with light nitrogen species were obtained. The NCO-containing intermediates are found playing a significant role for NO emission that more than 50% of the NO formation is through NCO-containing intermediates, some of which comes from the oxidation of CN radicals and HNCO. The hydrogen abstraction of N-H in pyrrole groups by O2 will create an initial unstable environment, followed with O insertion reactions into N-containing heterocyclic ring structures to promote the activation of N-containing groups in coal structure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fuel - Volume 233, 1 December 2018, Pages 867-876
Journal: Fuel - Volume 233, 1 December 2018, Pages 867-876
نویسندگان
Mo Zheng, Xiaoxia Li, Li Guo,