煤中甲烷吸附与解吸的分子动力模拟可行性分析  

Feasibility Analysis of Molecular Dynamic Simulation of Methane Adsorption and Desorption

作　　者：李作祥[1] 

机构地区：[1]遵义职业技术学院,贵州省遵义市563000

出　　处：《矿业快报》2008年第6期51-53,共3页Express Information of Mining Industry

摘　　要：从分子动力学模拟的步骤(研究对象确定、模型的设定、分子运动方程的建立、初始条件的给定、周期边界条件、位能截断及实施模拟)探讨了将分子动力学应用于甲烷吸附解吸所要解决的问题,从而证明了研究的可行性。The problems which were needed to be solved during using the molecular dynamics in the adsorption and desorption of methane were discussed from the point of view of simulation of the molecular dynamics （ determination of subject investigated, setting of model, establishment of molecular equation of motion; given initial condition, periodic boundary condition, truncation of potential energy and implementation simulation）. It has proved feasibility of the study.

关 键 词：分子动力学 吸附解吸 可行性分析 

分 类 号：TD712[矿业工程—矿井通风与安全]