Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior
| Autor: | Liu Peng, Zhenyong Miao, Lei Bai, Mingqiang Gao, Xianliang Meng, Pengcheng Zhang, Ruizhi Chu, Yan Yuanfang, Guoguang Wu |
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| Rok vydání: | 2017 |
| Předmět: |
Environmental Engineering
Waste management Infrared business.industry General Chemical Engineering Ether 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Biochemistry Bond length chemistry.chemical_compound 020401 chemical engineering chemistry X-ray photoelectron spectroscopy Chemical engineering Molecule Coal 0204 chemical engineering Fourier transform infrared spectroscopy 0210 nano-technology business Macromolecule |
| Zdroj: | Chinese Journal of Chemical Engineering. 25:1314-1321 |
| ISSN: | 1004-9541 |
| DOI: | 10.1016/j.cjche.2017.07.009 |
| Popis: | The aim of this paper is to analyze the change in the active structure of lignite during the process of low-temperature oxidation by constructing a molecular structure model for lignite. Using quantum computation combined with experimental results of proximate analysis, ultimate analysis, Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS), a structural model for the large molecular structure was constructed. By analyzing the bond lengths in the model molecule, the evolution law for the active structure of lignite was predicted for the process of low-temperature oxidation. In low-temperature oxidation, alkanes and hydroxyls are the primary active structures observed in lignite, though ether may also react. These active functional groups react with oxygen to release heat, thereby speeding up the reaction between coal and oxygen. Finally, the content of various functional groups in the process of lignite low-temperature oxidation was analyzed by infrared analysis, and the accuracy of the model was verified. |
| Databáze: | OpenAIRE |
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