Molecular dynamics investigation on the gasification of a coal particle in supercritical water |
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| Affiliation: | 1. School of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai, 200093, China;2. State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou, 310027, China;3. School of Aeronautics and Astronautics, Zhejiang University, Hangzhou, 310027, China;1. Shandong Key Laboratory of Biomass Gasification Technology, Energy Research Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan, 250014, PR China;2. State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, PR China;3. School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049, PR China;4. State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan, 430074, PR China;1. School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China;2. School of Optoelectronics, Nanjing University of Science and Technology (NUST), Nanjing 210094, China;1. School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China;2. Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin, 300072, China |
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| Abstract: | Coal gasification technology in supercritical water provides a clean and efficient way to convert coal to H2. In the present paper, the whole supercritical water（SWC）gasification process of a coal particle is studied with the reactive force field (ReaxFF) molecular dynamics (MD) method for the first time. First, the detailed reaction mechanism which can't be clearly illustrated in experiments, such as the evolution of the carbon structure during the gasification process and the detailed reaction mechanism of the main products, is obtained. According to the generation mechanism of H2, it is found that the supercritical water gasification process of a coal particle can be divided into two stages with different reaction mechanisms, namely the rapid reaction stage and the stable reaction stage. Then, the effects of temperature and coal concentration in the reaction system on the yield of H2 are studied. Finally, the transition of N in the coal particle is revealed, in which the precursors of NH3 such as CN, CHN, and CHON are the basic molecular structures for nitrogen atoms during the gasification process at high temperature. |
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| Keywords: | Coal Gasification Supercritical water ReaxFF |
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