中文摘要：

应用量子化学的理论和方法研究煤这种非晶体物质的物理吸附机理,从微观上揭示其吸附机理和吸附过程,定量研究煤对氧分子发生物理吸附过程中吸附量和放出热量的关系,从而揭示煤炭氧化自燃初始反应的本质.从煤表面对多个氧分子吸附优化后的平衡几何构型可以看出,煤表面吸附5个以下的氧分子时,1个氧分子在煤表面含氮的侧链吸附,其余的氧分子被苯环所吸附.煤表面吸附6个氧分子以上时,苯环对氧分子的吸附减弱,被吸附的氧分子偏向侧链端,在煤表面侧链部位吸附了大量的氧分子,这也证明了在煤的氧化自燃过程中侧链首先被氧化的结论的正确性.煤表面对氧分子的吸附量与吸附能呈线性关系.

英文摘要：

It had studied the non-crystal physical adsorption mechanism of coal by using the theory of quantum chemistry, which reveals the adsorption mechanism and adsorption process in microscopic, and quantitatively studies the relation of adsorption capacity and the heat gived out in the physical adsorption process of coal to oxygen, thus it reveals the essence of coal oxidation spontaneous combustion initial reaction. It can show that from coal surface adsorption to multi-oxygen molecules optimized equilibrium geometry, when the coal surface adsorbs oxygen molecule less than five, one is adsorbed in the coal surface side chain including the nitrogen, the others are adsorbed by the benzene ring. When the coal surface adsorbs oxygen molecule more than six, the adsorption of benzene ring to oxygen molecule weakens, the adsorbed oxygen molecule partial to side chain, it has adsorbed massive oxygen molecule in the coal surface side chain, this has also proved that in the process of coal oxidation spontaneous combustion, the correctness of the conclusion that the side chain is firstly oxidized. It shows linear relationship that the adsorption capacity and adsorption power of coal surface to oxygen molecule.