煤系岩石化学结构对瓦斯吸附性能的影响
Influence of chemical structure of coal measure rock on gas adsorption performance
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摘要: 为研究煤系岩石化学结构对瓦斯吸附性能的影响，以沙曲一矿煤岩样品为研究对象，采用电感耦合等离子质谱法、X射线衍射光谱和拉曼光谱等实验表征手段从微观角度分析煤岩结构，同时基于DFT理论计算，运用Gaussian16进行分子模拟，从分子角度研究了煤岩结构对瓦斯吸附性能的影响。结果表明：L5灰岩中含有大量有机物而对瓦斯具有一定的吸附能力，砂岩对瓦斯的吸附能力较低，同时煤对瓦斯的吸附性能远高于L5灰岩，同时化学键对瓦斯吸附性能影响的排序为：苯环>醚键>Si=O>Al-O>CO32->H-O。Abstract: In order to study the influence of the chemical structure of coal measure rock on the gas adsorption performance, taking the coal and rock samples of Shaqu No.1 Mine as the research object, the structure of coal and rock was analyzed from the microscopic point of view by using the experimental characterization methods such as inductively coupled plasma mass spectrometry, X-ray diffraction spectroscopy and Raman spectroscopy. Meanwhile, based on the theoretical calculation of DFT, Gaussian16 was used for molecular simulation to study the influence of coal and rock structure on the gas adsorption performance from the molecular point of view. The results show that L5 limestone contains a lot of organic matter and has a certain adsorption capacity for gas, while sandstone has a low adsorption capacity for gas, and coal has a much higher adsorption capacity for gas than L5 limestone. At the same time, the effect of chemical bond on gas adsorption is as follows: benzene ring > ether bond >Si=O>Al-O>CO32->H-O.
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Keywords:
- coal measure rock /
- chemical structure /
- gas occurrence /
- Raman spectroscopy /
- molecular simulation
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