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题名: ReaxFF simulations of hydrothermal treatment of lignite and its impact on chemical structures
作者: Li, Guang-Yue1;  Ding, Jun-Xia2;  Zhang, Hang3;  Hou, Cai-Xia1;  Wang, Feng1;  Li, Ying-Ying1;  Liang, Ying-Hua1
关键词: Lignite ;  Hydrothermal ;  Coal structure ;  ReaxFF ;  Molecular dynamics
刊名: FUEL
发表日期: 2015-08-15
DOI: 10.1016/j.fuel.2015.03.082
卷: 154, 页:243-251
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Energy & Fuels ;  Engineering, Chemical
研究领域[WOS]: Energy & Fuels ;  Engineering
英文摘要: Two structural models for pyrolysis and hydrothermal treatment of lignite were constructed to investigate the impact of water at high temperature on the structure and reaction processes of lignite. The chemical model proposed by Wolfrum was used as the structural unit of the two models. Reactive force field molecular dynamics was employed to simulate the reaction process of the two models at 1000-3000 K over a period of 300 ps. The characteristics observed in the simulation agree well with the known characteristics of the lignite structure and reactions. The effects of temperature on the product distributions, intermolecular interactions and elementary reactions were analyzed. We found that the temperature should be controlled in an appropriate range in hydrothermal treatment to reach maximum ratio when extracted by organic solvents. The added water molecules can form hydrogen bond with O-containing groups and complexes with metal atoms, destroying intermolecular interactions in lignite. The hydrogen radicals from water molecules can inhibit cross-linking reactions between relatively small fragments, thereby decreasing molecular weights distribution of lignite. Furthermore, water molecules are also favorable to releasing O-containing groups and metal atoms at high temperatures. This work is an intensive study on hydrothermal-treatment mechanism at high temperatures at the atomic level. These conclusions could be helpful for the clean coal technology of lignite. (C) 2015 Elsevier Ltd. All rights reserved.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  REACTIVE FORCE-FIELD ;  MOLECULAR-DYNAMICS SIMULATIONS ;  BROWN-COAL ;  PYROLYSIS ;  BIOMASS ;  CYTOCHROME-P450 ;  TEMPERATURE ;  ALGORITHMS ;  EXTRACTION
语种: 英语
WOS记录号: WOS:000353893200029
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146211
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Hebei United Univ, Coll Chem Engn, Tangshan 063009, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Hebei United Univ, Modern Technol & Educ Ctr, Tangshan 063009, Peoples R China

Recommended Citation:
Li, Guang-Yue,Ding, Jun-Xia,Zhang, Hang,et al. ReaxFF simulations of hydrothermal treatment of lignite and its impact on chemical structures[J]. FUEL,2015,154:243-251.
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