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以Van Der Waals力作用半径为边界条件,构建了煤大分子骨架模型及煤对CH4吸附的量子动力学模型;采用量子化学DFT方法,在6-311G++基组上对煤大分子骨架模型及煤对CH4分子吸附模型结构进行了优化,得到了多种吸附平衡态的几何构型以及吸附的稳定平衡结构;通过煤大分子骨架模型的Mulliken Atomic Charges分析,研究了煤分子对CH4分子的吸附中心,吸附位能曲线,以及CH4分子键长键角的变化。
Taking Van Der Waals force radius as boundary condition, the coal macromolecule skeleton model and the quantum kinetic model of CH4 adsorption on coal were established. Based on the quantum chemical DFT method, the coal macromolecule skeleton model and coal The structure of CH4 molecular adsorption model was optimized, and the geometry of adsorption equilibrium state and the stable equilibrium structure of adsorption were obtained. Based on the Mulliken Atomic Charges analysis of coal macromolecular skeleton model, the adsorption of CH4 on coal molecule , Adsorption potential energy curve, and CH4 molecular bond length bond angle changes.