摘要
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。
The coal molecule model and quantum dynamics model of absorption model for coal and CH4 were established by taking the radius of Van Der Waals force as the boundary condition. The coal macromolecular skeleton model and the absorption model structure of coal and CH4 were optimized and obtained multiple adsorption equilibrium geometry and configuration of stable equilibrium adsorption with the DFT method and 6 -311 G ＋ ＋ basis. The changes of coal molecule on the absorption position, potential energy curve of ad- sorption and the bond length and bond angle of CH4 were studied by analyzing the Mulliken atomic charges of coal macromolecular skel- eton model.
出处
《煤矿安全》
CAS
北大核心
2014年第2期1-4,共4页
Safety in Coal Mines
基金
陕西省教育厅科技专项基金项目(12JK0965)
关键词
骨架模型
吸附平衡态
吸附中心
位能曲线
量子化学
framework model
absorption equilibrium
adsorption center
potential energy curve
quantum chemistry
