镜质组大分子结构演化对甲烷吸附的分子级作用机理研究

项目名称： 镜质组大分子结构演化对甲烷吸附的分子级作用机理研究

项目编号： No.41472135

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 天文学、地球科学

项目作者： 朱炎铭

作者单位： 中国矿业大学

项目金额： 100万元

中文摘要： 煤对甲烷吸附与煤化作用密切相关，存在煤级效应。随煤化作用的加深，煤的大分子结构渐芳构化、有序化，特别在煤化作用阶跃点附近，煤大分子结构发生了显著变化，而吸附本质是煤表面分子与甲烷间的相互作用，这必将影响煤的吸附性。课题拟用低煤级镜质组进行封闭体系热模拟以获得系列成熟度样品，采用先进测试技术对煤大分子结构进行系统表征，构建大分子模型；利用透射电镜和压汞液氮实验测试镜质组孔隙的形貌与结构参数，用甲烷等温吸附实验获得系列吸附参数；采用热力学模拟和量子化学计算获取煤大分子对甲烷的吸附势能演化、吸附参数等；从物理与化学吸附角度，实验与数值模拟相结合来探讨镜质组大分子的结构演化、孔隙特征与其吸附能力之间的内在关系，从分子层面阐明煤化作用中甲烷吸附性能的演化规律，构建不同煤级镜质组大分子对甲烷的吸附模型，揭示镜质组孔隙结构与大分子结构演化对其表面吸附甲烷的分子学作用机理，并探讨其吸附差异的实质。

中文关键词： 镜质组大分子；结构演化；甲烷吸附性；孔隙结构；分子级作用

英文摘要： Adsorption of methane on coal related to the coalification is affected by coal rank. The aromatic degree and orientation of macro-molecular structure increase with coalification. Especially at the coalification hops, the dramatically changing macro-molecular structures of coal affect the adsorption of coal. In essence, coal adsorption is the interaction between surface molecules of coal and methane. In this project, the macromolecular structure of different maturity vitrinite samples collected by closed pyrolysis will be characterized by advanced measurement technology and models of vitrnite will be built. Based on the Methane isothermal adsorption experiment, thermodynamic simulation and quantum chemical calculation, isothermal adsorption parameters and potential energy of adsorption of methane on vitrinite molecular are calculated. From the perspective of the physical and chemical adsorption, we discuss the relationship between vitrinite molecular structure evolutions, pore characterization and adsorptive capacity by experimental simulation and numerical simulation. So as to investigated the evolution law of the methane adsorption on vitrinite in the coalification process is at the molecular level. Finally, the models of methane adsorption on different maturity vitrnite molecular will be built. The purpose of this project is to reveal the molecular level effect mechanism of vitrinite macro-molecular structure evolution and it's pore structure evolution on methane adsorption, as well as discuss the essence of the different adsorption.

英文关键词： vitrinite macro-molecular;structure evolution;absorption of methane;pore structure;molecular level effect