煤与瓦斯突出微观机理研究

构建了煤表面与CH₄的吸附模型，采用量子化学密度泛函（DFT）理论计算方法，在B3LYP/6-311G计算水平上，对构建的煤与CH₄分子吸附伴生体系结构进行优化，得到了吸附平衡态的几何构型，计算了吸附能和振动频率，从而得出煤与瓦斯突出微观机理：在矿井生产中，由地震、开采等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.由量子化学密度泛函理论（DFT）计算得到煤与瓦斯的吸附为物理吸附，吸附能为1.16 kJ/mol.煤与CH₄吸附形成的伴生分子体系以量子化形式吸收宽频电磁波，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，形成大量的游离态瓦斯，在弱面发生煤与瓦斯突出.

Study on the microcosmic mechanism for coal-gas outburst

Applied the calculation method of quantum chemistry density functional theory,constructed the adsorption model of the coal surface and the CH4.Carried on optimization to the associated system structure which was constructed by the adsorption of the coal and the CH4 molecular at the B3LYP/6-311G calculation level,obtained the geometry structure of adsorption equilibrium state,and calculated the adsorption energy and the vibration frequency,thus it was obtained the microscopic mechanism for coal and gas outburst.In the mine production,the coal and rock mass rupture is caused by the mining working surface surrounding rock stress variation that is caused by the earthquake,mining and so on.The coal and rock mass rupture produces the frequency range broad electromagnetic wave.According to quantum chemistry density functional theory(DFT),it is obtained the adsorption of coal and gas is physisorption by calculation and the adsorption energy is 1.16 kJ/mol.The wide frequency electromagnetic wave is adsorbed in the form of quantum by the associated system which is constructed by the adsorption of coal and CH4,which results in the system from ground state be changed into excited state,making the gas from adsorption state desorption be changed into free state,forming a lot of free state gas,and causing the coal and gas outburst in the weak surface.