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Molecular Simulation Volume 43, 2017 - Issue 13-16: Proceedings of the 4th International Conference on Molecular Simulation
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Articles

Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation

Mo ZhengState Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, P. R. China
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Xiaoxia LiState Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, P. R. China;School of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, P. R. ChinaCorrespondence[email protected]
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Fengguang NieState Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, P. R. China
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Li GuoState Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, P. R. China;School of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, P. R. China
Pages 1081-1088 | Received 21 Jan 2017, Accepted 12 Jul 2017, Published online: 26 Jul 2017

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Yanjun Wen, Wenxuan Li, Yingshen Xie, Zhiwen Qin, Meixia Gu, Tianli Wang & Yingfei Hou. (2022) A study on the reaction mechanism of microwave pyrolysis of oily sludge by products analysis and ReaxFF MD simulation. Environmental Technology 43:13, pages 2002-2016.
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Articles from other publishers (29)

Qian Mao, Muye Feng, Xi Zhuo Jiang, Yihua Ren, Kai H. Luo & Adri C.T. van Duin. (2023) Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems. Progress in Energy and Combustion Science 97, pages 101084.
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Liangliang Meng, Ying Zhu, Meilin Zhu, Ge Wu, Wenqian Guo, Chang Geng, Na Li, Rou Feng, Hui Zhang, Qingjie Guo & Hongcun Bai. (2023) Exploring depolymerization mechanism and complex reaction networks of aromatic structures in chemical looping combustion via ReaxFF MD simulations. Journal of the Energy Institute 107, pages 101180.
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Haihui Xin, Banghao Zhou, Wenjiang Tian, Xu-yao Qi, Mo Zheng, Wei Lu, He Yang, Xiaoxing Zhong & Deming Wang. (2023) Pyrolytic stage evolution mechanism of Zhundong coal based on reaction consistency analysis of mono/multi molecular models. Fuel 333, pages 126371.
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Shuaihong Liu, Lihong Wei, Qian Zhou, Tianhua Yang, Shaobai Li & Quan Zhou. (2023) Simulation Strategies for ReaxFF Molecular Dynamics in Coal Pyrolysis Applications: A Review. Journal of Analytical and Applied Pyrolysis, pages 105882.
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Wang Xinmin, Wang Qing, Pan Shuo, Cui Da, Sun Shipeng, Wu Chunlei & Chang Hongyun. (2023) The non-isothermal thermal decomposition evolution of the Fushun oil shale kerogen based on ReaxFF molecular dynamics simulation. Journal of Analytical and Applied Pyrolysis 169, pages 105869.
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Wei Feng, Mo Zheng, Lijun Jin, Jin Bai, Lingxue Kong, Huaizhu Li, Zongqing Bai & Wen Li. (2023) Co-pyrolysis behaviors of coal and polyethylene by combining in-situ Py-TOF-MS and reactive molecular dynamics. Fuel 331, pages 125802.
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Tong Xu, Chunbo Wang, Dikun Hong, Song Li & Shuang Yue. (2023) The synergistic effect during co-combustion of municipal sludge and coal: Experimental and ReaxFF molecular dynamic study. Energy 262, pages 125553.
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Mo Zheng & Xiaoxia Li. (2022) Investigation of N Transfer during Coal Char Oxidation by Reactive Molecular Dynamics. Energy & Fuels 36:21, pages 13073-13083.
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Mo Zheng, Xiaoxia Li, Jin Bai & Li Guo. (2022) Chemical structure effects on coal pyrolyzates and reactions by using large-scale reactive molecular dynamics. Fuel 327, pages 125089.
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Guixiang Li, Fangjuan Zheng, Qingfu Huang, Junjie Wang, Bo Niu, Yayun Zhang & Donghui Long. (2022) Molecular insight into pyrolysis processes via reactive force field molecular dynamics: A state-of-the-art review. Journal of Analytical and Applied Pyrolysis 166, pages 105620.
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Huifang Feng, Yifei Ren, Chao Fan, Libo Lu, Wenwen Wei, Hui Jin & Liejin Guo. (2022) Regulation mechanism of coal gasification in supercritical water for hydrogen production: A ReaxFF-MD simulation. International Journal of Hydrogen Energy 47:73, pages 31255-31268.
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Yu Qiu, Wenqi Zhong & Aibing Yu. (2022) Simulations on pressurized oxy-coal combustion and gasification by molecular dynamics method with ReaxFF. Advanced Powder Technology 33:5, pages 103557.
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Fang Xu, Qing Wang & Chengchang Wu. (2022) Reactive force-field simulation of the effect of heating rate on pyrolysis behavior of lignite. Korean Journal of Chemical Engineering 39:3, pages 576-585.
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Pu Zhang, Hui Wu, Xueli Song, Yang Liu & Xiaobei Cheng. (2022) Fuel molecular structure influences the polycyclic aromatic hydrocarbons formation of butanol/butane isomers: A ReaxFF molecular dynamics study. Fuel 310, pages 122460.
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Shi Yu, Ruizhi Chu, Xiao Li, Guoguang Wu & Xianliang Meng. (2021) Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions. Entropy 24:1, pages 71.
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Xiaoxia Li, Mo Zheng, Chunxing Ren & Li Guo. (2021) ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion. Energy & Fuels 35:15, pages 11707-11739.
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Jin Wang, Quanlin Hou, Fangui Zeng & Guang-Jun Guo. (2021) Gas generation mechanisms of bituminous coal under shear stress based on ReaxFF molecular dynamics simulation. Fuel 298, pages 120240.
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Mingjie Gao, Xiaoxia Li, Xin Guo, Lei Chen, Laizhi Sun, Shuangxia Yang, Xinping Xie & Dongliang Hua. (2021) Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics. Journal of Analytical and Applied Pyrolysis 156, pages 105109.
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Dikun Hong, Ping Li, Ting Si & Xin Guo. (2021) ReaxFF simulations of the synergistic effect mechanisms during co-pyrolysis of coal and polyethylene/polystyrene. Energy 218, pages 119553.
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Mo Zheng, Yang Pan, Ze Wang, Xiaoxia Li & Li Guo. (2020) Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments. Fuel 268, pages 117290.
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Yu Qiu, Wenqi Zhong, Yingjuan Shao & Aibing Yu. (2020) Reactive force field molecular dynamics (ReaxFF MD) simulation of coal oxy-fuel combustion. Powder Technology 361, pages 337-348.
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Fang Xu, Hui Liu, Qing Wang, Shuo Pan, Deng Zhao, Qi Liu & Ying Liu. (2019) ReaxFF-based molecular dynamics simulation of the initial pyrolysis mechanism of lignite. Fuel Processing Technology 195, pages 106147.
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Mo Zheng, Xiaoxia Li, Meijun Wang & Li Guo. (2019) Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation. Fuel 253, pages 910-920.
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Pei Zhao, Song Han, Xiaoxia Li, Tong Zhu, Xiaofang Tao & Li Guo. (2019) Comparison of RP-3 Pyrolysis Reactions between Surrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations. Energy & Fuels 33:8, pages 7176-7187.
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Mingjie Gao, Xiaoxia Li, Chunxing Ren, Ze Wang, Yang Pan & Li Guo. (2019) Construction of a Multicomponent Molecular Model of Fugu Coal for ReaxFF-MD Pyrolysis Simulation. Energy & Fuels 33:4, pages 2848-2858.
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Jing Li, Sakamoto Jumpei, Hiroki Waizumi, Yutaka Oya, Yue Huang, Naoki Kishimoto & Tomonaga Okabe. (2019) A multiscale model for the synthesis of thermosetting resins: From the addition reaction to cross-linked network formation. Chemical Physics Letters 720, pages 64-69.
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Mo Zheng, Xiaoxia Li & Li Guo. (2018) Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics. Fuel 233, pages 867-876.
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Mingjie Gao, Xiaoxia Li & Li Guo. (2018) Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics. Fuel Processing Technology 178, pages 197-205.
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Wei Feng, Mo Zheng, Li-Jun Jin, Jin Bai, Lingxue Kong, Huaizhu Li, Zongqing Bai & Wen Li. (2022) Co-Pyrolysis Behaviors of Coal and Polyethylene by Combining In-Situ Py-Tof-Ms and Reactive Molecular Dynamics. SSRN Electronic Journal.
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