煤与瓦斯突出微观机理的基础研究
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摘要
长期以来人们从宏观角度对矿井的煤与瓦斯突出机理及其发生条件做了大量研究,但由于突出的复杂性,对于突出的原因、过程及一些细节还不十分明确。本论文结合国家自然科学基金资助项目“高瓦斯与突出矿井瓦斯异常涌出发生规律的研究”(项目编号:50574047),针对突出的诱发源、突出过程中释放的超量瓦斯来源等问题,应用理论和实验相结合的研究方法在煤与瓦斯突出综合作用假说的基础上开展了煤与瓦斯突出微观机理的基础研究工作。主要研究内容和研究成果概括如下:
应用量子化学理论中的密度泛函理论和量子化学Gaussian03软件程序包,采用量子化学的计算方法研究了煤与瓦斯吸附微观机理。在B3LYP/6-311G计算水平上构建了煤表面分子片段与甲烷分子的吸附模型;计算得到了分子构型参数和吸附能;证明了煤分子片段与甲烷分子的吸附为物理吸附,吸附能为1.34KJ/mol。
在前人研究的基础上,应用量子力学理论和电磁波技术研究了煤与瓦斯脱附微观机理。研究表明:矿震和采掘放炮活动等因素引起煤岩体破裂变形,煤岩体破裂产生的电磁波在一定频率范围内能够被煤与CH4吸附伴生分子体系以量子化形式吸收,导致该伴生分子体系由稳定的基态变为激发态,使吸附瓦斯由吸附态脱附为游离态瓦斯。创新性地提出煤与瓦斯脱附的临界频率v 0,通过量子力学计算得出煤与瓦斯脱附的临界频率v 0数值在红外线的极远红外频段范围内,吸附伴生分子体系只有吸收的电磁波频率v超过临界频率v 0,才会发生煤与瓦斯脱附。
应用TENSOR27型傅里叶变换红外光谱仪,通过对突出煤样中超细粉煤与块煤分子结构的红外光谱实验研究,分析了突出煤样中超细粉煤与块煤的红外光谱图,提出超细粉煤在基团数量上与块煤相比远少于块煤的根本原因,就在于超细粉煤的有机大分子侧链基团被拉断和低分子化合物释放的结果,从而导致产生超量的瓦斯。该实验首次从微观上揭示了煤与瓦斯突出过程中超量瓦斯释放的来源。
综上所述,提出煤与瓦斯吸附、脱附等方面的煤与瓦斯突出微观机理:在矿井生产中,由矿震、采掘放炮等因素引起采掘工作面围岩应力变化导致煤岩体破裂,煤岩体破裂产生频率范围宽广的电磁波。煤与CH4吸附形成的伴生分子体系以量子化形式吸收超过脱附临界频率的电磁波,导致该体系由基态变为激发态,使得瓦斯由吸附态脱附变为游离态,形成大量的游离瓦斯。如果具备较高的地应力和构造煤的条件,则在弱面极易发生煤与瓦斯突出的动力现象。
Mechanism of coal and gas outburst and its occurrence condition have been studied macroscopically for a long time. Due to the complexity, causes, processes and certain details of coal and gas outburst are not very definite. Combined National Natural Science Foundation Project“Study on Occurrence Law of Abnormal Discharge of High Gas and Outburst Gas”(No. 50574047), according to induced source, excess gas source in the process of outburst, and based on hypothesis of coal and gas outburst comprehensive effect, the basic research on microscopic mechanism of coal and gas outburst is launched using the method of integration of theory with practice. Main research contents and achievements are as follows:
Applying quantum chemistry theory of density functional theory and quantum chemistry Gaussian03, adsorption microscopic mechanism of coal and gas is studied with calculation method of quantum chemistry. On the level of B3LYP/6-311G adsorption model of molecular fragments on coal surface and methane molecule is built; molecular configuration parameters are calculated; physical adsorption of molecular fragments of coal and methane molecule is proved, the adsorption energy is 1.34KJ/mol.
Based on the previous research, desorption microscopic mechanism of coal and gas is studied with quantum mechanics theory and electromagnetic wave technique. It is shown that mine earthquake, mining and explosion activities cause coal and rock mass broke and deformed, which produced electromagnetic wave that is absorbed by associated molecule system of coal and CH4 in form of energy within certain frequency scope, and therefore this system is changed to excited state from ground state. Critical frequency v 0 of desorption of coal and gas have been put forward constructively. Through the calculation of quantum mechanics, the value of frequency v 0 is obtained within extreme infrared frequency scope. Only when the wave frequency v exceeds critical frequency, desorption of coal and gas will happen.
Using Fourier transform infrared spectrometer TENSOR27, superfine pulverized coal in outburst coal and lump coal molecular structure is studied with infrared spectrum experiment. The infrared spectrum of superfine pulverized coal in outburst coal and lump coal is analyzed. Put forward the basic reasons that superfine pulverized coal in the number of groups is far less than the lump coal, lie in the organic macro-molecule side chain groups pulled off and the result of the release of low molecular compounds, thus result in producing excess gas. This experiment firstly reveals the source of the release of excess gas in coal and gas outburst process from the microscopic view.
To sum up, the coal and gas adsorption, desorption and other aspects of the coal and gas outburst microscopic mechanism are put forward. In coal mine production, due to mine earthquake, mining and explosion activities, the stress change of surrounding rock on extraction face causes coal and rock mass broke, which produces electromagnetic wave with broad frequency scope. Associated molecule system formed from adsorption of coal and CH4 absorbs electromagnetic wave exceeding desorption critical frequency in form of quantum, which result in this system turns to excited state from ground state, and the gas turns to free state from adsorption state through desorption, forms a large number of free gas. If have high ground stress and condition of forming coal, therefore the dynamic phenomenon of coal and gas outburst is very easy to happen in weak plane.
应用量子化学理论中的密度泛函理论和量子化学Gaussian03软件程序包,采用量子化学的计算方法研究了煤与瓦斯吸附微观机理。在B3LYP/6-311G计算水平上构建了煤表面分子片段与甲烷分子的吸附模型;计算得到了分子构型参数和吸附能;证明了煤分子片段与甲烷分子的吸附为物理吸附,吸附能为1.34KJ/mol。
在前人研究的基础上,应用量子力学理论和电磁波技术研究了煤与瓦斯脱附微观机理。研究表明:矿震和采掘放炮活动等因素引起煤岩体破裂变形,煤岩体破裂产生的电磁波在一定频率范围内能够被煤与CH4吸附伴生分子体系以量子化形式吸收,导致该伴生分子体系由稳定的基态变为激发态,使吸附瓦斯由吸附态脱附为游离态瓦斯。创新性地提出煤与瓦斯脱附的临界频率v 0,通过量子力学计算得出煤与瓦斯脱附的临界频率v 0数值在红外线的极远红外频段范围内,吸附伴生分子体系只有吸收的电磁波频率v超过临界频率v 0,才会发生煤与瓦斯脱附。
应用TENSOR27型傅里叶变换红外光谱仪,通过对突出煤样中超细粉煤与块煤分子结构的红外光谱实验研究,分析了突出煤样中超细粉煤与块煤的红外光谱图,提出超细粉煤在基团数量上与块煤相比远少于块煤的根本原因,就在于超细粉煤的有机大分子侧链基团被拉断和低分子化合物释放的结果,从而导致产生超量的瓦斯。该实验首次从微观上揭示了煤与瓦斯突出过程中超量瓦斯释放的来源。
综上所述,提出煤与瓦斯吸附、脱附等方面的煤与瓦斯突出微观机理:在矿井生产中,由矿震、采掘放炮等因素引起采掘工作面围岩应力变化导致煤岩体破裂,煤岩体破裂产生频率范围宽广的电磁波。煤与CH4吸附形成的伴生分子体系以量子化形式吸收超过脱附临界频率的电磁波,导致该体系由基态变为激发态,使得瓦斯由吸附态脱附变为游离态,形成大量的游离瓦斯。如果具备较高的地应力和构造煤的条件,则在弱面极易发生煤与瓦斯突出的动力现象。
Mechanism of coal and gas outburst and its occurrence condition have been studied macroscopically for a long time. Due to the complexity, causes, processes and certain details of coal and gas outburst are not very definite. Combined National Natural Science Foundation Project“Study on Occurrence Law of Abnormal Discharge of High Gas and Outburst Gas”(No. 50574047), according to induced source, excess gas source in the process of outburst, and based on hypothesis of coal and gas outburst comprehensive effect, the basic research on microscopic mechanism of coal and gas outburst is launched using the method of integration of theory with practice. Main research contents and achievements are as follows:
Applying quantum chemistry theory of density functional theory and quantum chemistry Gaussian03, adsorption microscopic mechanism of coal and gas is studied with calculation method of quantum chemistry. On the level of B3LYP/6-311G adsorption model of molecular fragments on coal surface and methane molecule is built; molecular configuration parameters are calculated; physical adsorption of molecular fragments of coal and methane molecule is proved, the adsorption energy is 1.34KJ/mol.
Based on the previous research, desorption microscopic mechanism of coal and gas is studied with quantum mechanics theory and electromagnetic wave technique. It is shown that mine earthquake, mining and explosion activities cause coal and rock mass broke and deformed, which produced electromagnetic wave that is absorbed by associated molecule system of coal and CH4 in form of energy within certain frequency scope, and therefore this system is changed to excited state from ground state. Critical frequency v 0 of desorption of coal and gas have been put forward constructively. Through the calculation of quantum mechanics, the value of frequency v 0 is obtained within extreme infrared frequency scope. Only when the wave frequency v exceeds critical frequency, desorption of coal and gas will happen.
Using Fourier transform infrared spectrometer TENSOR27, superfine pulverized coal in outburst coal and lump coal molecular structure is studied with infrared spectrum experiment. The infrared spectrum of superfine pulverized coal in outburst coal and lump coal is analyzed. Put forward the basic reasons that superfine pulverized coal in the number of groups is far less than the lump coal, lie in the organic macro-molecule side chain groups pulled off and the result of the release of low molecular compounds, thus result in producing excess gas. This experiment firstly reveals the source of the release of excess gas in coal and gas outburst process from the microscopic view.
To sum up, the coal and gas adsorption, desorption and other aspects of the coal and gas outburst microscopic mechanism are put forward. In coal mine production, due to mine earthquake, mining and explosion activities, the stress change of surrounding rock on extraction face causes coal and rock mass broke, which produces electromagnetic wave with broad frequency scope. Associated molecule system formed from adsorption of coal and CH4 absorbs electromagnetic wave exceeding desorption critical frequency in form of quantum, which result in this system turns to excited state from ground state, and the gas turns to free state from adsorption state through desorption, forms a large number of free gas. If have high ground stress and condition of forming coal, therefore the dynamic phenomenon of coal and gas outburst is very easy to happen in weak plane.
引文
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