کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6656288 | 1425368 | 2018 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
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چکیده انگلیسی
This paper presents pyrolysis simulations of a multi-component structure model of Fugu sub-bituminous coal containing 23,898â¯atoms with ReaxFF MD. The slow heat-up and long-time isothermal simulations were performed using the GPU-enabled ReaxFF MD code of GMD-Reax and reaction analysis code of VARxMD. The simulated pyrolyzate evolution trends and pyrolysis stages proposed based on lumped pyrolyzates agree fairly with literature. Major reaction pathways for early generation of CO2, H2O, CH4 and H2 in the activation and primary pyrolysis stages are found closely associated with carboxyl and methoxyl groups, indicating the significant role of oxygen-containing groups in the initialization of Fugu coal pyrolysis. Compared with reported experiments, the coal tar yield is over-predicted, while the gas yield is slightly under-estimated. To shorten the simulation time from 2â¯ns to 250â¯ps, an increase of 400â¯K in average on the basis of temperature range of 1200-2200â¯K is needed that will result in the over-prediction for the yields of gas and tar, as well as under-prediction for the non-volatile yield. This work suggests that ReaxFF MD simulation is useful for revealing the overall scenario and detailed reactions in coal pyrolysis but cautions should be taken for proper elevated temperatures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fuel Processing Technology - Volume 178, September 2018, Pages 197-205
Journal: Fuel Processing Technology - Volume 178, September 2018, Pages 197-205
نویسندگان
Mingjie Gao, Xiaoxia Li, Li Guo,