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《Journal of China Coal Society》 2008-02
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Study on the microcosmic mechanism for coal-gas outburst

WANG Ji-ren,DENG Cun-bao,DENG Han-zhong(College of Safety Science and Engineering,Liaoning Technical University,Fuxin 123000,China)  
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.
【Fund】: 国家自然科学基金重点资助项目(50574047);; “十一五”国家科技支撑计划课题资助项目(2006BAK03B05)
【CateGory Index】: TD713.1
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