The role of structure defects in the deformation of anthracite and their influence on the macromolecular structure
文献类型：期刊论文
| 作者 | Han, Yuzhen1; Wang, Jin2; Dong, Yijing1; Hou, Quanlin1; Pan, Jienan3 |
| 刊名 | FUEL
 |
| 出版日期 | 2017-10-15 |
| 卷号 | 206页码:1-9 |
| 关键词 | Anthracite Deformation Structure defect Macromolecular structure Quantum chemistry calculations |
| ISSN号 | 0016-2361 |
| DOI | 10.1016/j.fuel.2017.05.085 |
| 文献子类 | Article |
| 英文摘要 | The impacts of stress on the physical and optical properties of coals are well recognized, while the influence on the chemical structure is seldom considered. In the light of mechanochemistry research that mechanical force can act on the molecule directly to initiate or accelerate reactions by deforming the chemical bonds, it is meaningful to consider how stress works on the macromolecule of coals. In this work, some insights are given based on anthracites with different tectonic deformation from Qinshui Basin, Shanxi Province, China. The deformation degree was measured by bireflectance (R-o,R-max R-o,R-min), and the macromolecular structure was characterized by Raman spectroscopy. For samples from the same colliery, there is a positive relationship between Raman area ratio A(D)/A(G) and bireflectance, suggesting that the deformation of anthracite is related with the generation of structure defects at the atomic scale. Further quantum chemistry calculations demonstrate that accompanying the generation of one StoneWales (SW) defect (induced via in-plane rotation of C-C bond by 90 degrees), the molecular geometries of anthracite, such as chemical bonds and angles, change. The deviation of atoms from their equilibrium geometries reflects the local force distribution and transfers 303.48 kJ/mol mechanical energy into chemical energy. These changes allow chemical bonds to adjust to the applied stress without breakage, so that anthracite will accommodate plastic deformation. Additionally, the existence of SW defect slightly reduces the energy needed to produce carbon monoxide from carbonyl in anthracite. The current study helps to understand the potential influence of stress on the chemical structure evolution of coals. (C) 2017 Elsevier Ltd. All rights reserved. |
| WOS关键词 | ATOMIC-FORCE MICROSCOPY ; VITRINITE REFLECTANCE ; RAMAN-SPECTROSCOPY ; CHAR STRUCTURE ; ELECTRON-MICROSCOPY ; CHEMICAL-PROPERTIES ; RESONANCE ANALYSIS ; CARBON NANOTUBES ; BITUMINOUS COAL ; PORE STRUCTURES |
| WOS研究方向 | Energy & Fuels ; Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000405805800001 |
| 出版者 | ELSEVIER SCI LTD |
| 资助机构 | National Key Research and Development Program of China(2016YFC0600401) ; National Natural Science Foundation of China(41030422) ; National Key Research and Development Program of China(2016YFC0600401) ; National Natural Science Foundation of China(41030422) ; National Key Research and Development Program of China(2016YFC0600401) ; National Natural Science Foundation of China(41030422) ; National Key Research and Development Program of China(2016YFC0600401) ; National Natural Science Foundation of China(41030422) |
| 源URL | [http://ir.iggcas.ac.cn/handle/132A11/43602]  |
| 专题 | 地质与地球物理研究所_中国科学院地球与行星物理重点实验室 |
| 通讯作者 | Hou, Quanlin |
| 作者单位 | 1.Univ Chinese Acad Sci, Coll Earth Sci, CAS, Key Lab Computat Geodynam, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Earth & Planetary Phys, Beijing 100029, Peoples R China 3.Henan Polytech Univ, Sch Resource & Environm, Jiaozuo 454000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, Yuzhen,Wang, Jin,Dong, Yijing,et al. The role of structure defects in the deformation of anthracite and their influence on the macromolecular structure[J]. FUEL,2017,206:1-9. |
| APA | Han, Yuzhen,Wang, Jin,Dong, Yijing,Hou, Quanlin,&Pan, Jienan.(2017).The role of structure defects in the deformation of anthracite and their influence on the macromolecular structure.FUEL,206,1-9. |
| MLA | Han, Yuzhen,et al."The role of structure defects in the deformation of anthracite and their influence on the macromolecular structure".FUEL 206(2017):1-9. |
入库方式： OAI收割
来源：地质与地球物理研究所
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