煤层注水防突的微观作用机理初步研究.pdfVIP

摘 要 为了深入研究煤层注水的防突作用机理，本文在对国内外学者对煤层注水防治 煤与瓦斯突出机理研究的基础上，采用量子化学计算方法在 B3LYP/6-31G*(6-31g(d)) 水平下对煤分子中特征结构与甲烷和水分子相互作用进行研究，并用分子中的原子 理论与自然键轨道理论等理论对计算结果进行分析，从而探讨煤层注水的微观作用 机理。研究表明，煤分子中苯甲醛类结构中的环酮结构与甲烷分子和水分子相互作 用比其与甲烷分子单独作用强，从而在分子水平上研究了煤层注水对煤与瓦斯相互 作用的影响。从微观角度解释煤层注水可以促进煤表面瓦斯的解吸，但同时煤中的 水会使煤表面瓦斯的解吸达到一个稳定态，使煤表面的瓦斯不会大量、快速的解吸， 从而达到防突的作用。 关键词：苯甲醛；煤层注水；自然键轨道理论 ；分子中的原子理论；防突作 用机理 - I - Abstract In order to further study of coal seam water infusion outburst prevention mechanism, this paper on the domestic and foreign scholars on prevention of coal and gas outburst coal seam water injection mechanism on the basis of the study, using quantum chemical calculation method in the B3LYP / 6-31 G * (6-31 G (d)) level on the molecular characteristics of structure and methane in coal and water molecules interaction for research, with the theory of the atom in the molecule and the theory of natural bond orbital theory to analyze the results, so as to explore the microscopic mechanism of coal seam water injection. Studies shows that molecule of benzaldehyde in the class structure of coal rings interaction between structural and methane and water molecules stronger than its effect and methane molecules separate, resulting in a molecular study on the effect of interaction of coal seam water infusion on coal and gas. From a microscopic point of interpretation can boost coal seam infusion surface desorption of gas, but at the same time water will make coal in coal gas desorption of surface reaches a steady state, making the surface of coal gas desorption of no large nor fast, so as to achieve prevention role. Key Words ：Benzaldehyde