煤中瓦斯流动MD模拟的细节问题研究  

Study of Details in MD Simulation of Fluid-flow Methane

作　　者：蔡立勇[1] 李希建[1] 徐浩[1] 

机构地区：[1]贵州大学矿业学院,贵州贵阳550003

出　　处：《煤》2009年第8期8-10,16,共4页Coal

基　　金：教育部春晖计划基金(教外司留[2008]704号);贵州省科技厅技术基金(黔科合J字(2006)2109);贵阳市科技局大学生创业基金项目(筑科计字(2008)第14号)

摘　　要：采用MD模拟研究瓦斯在煤中的流动,需要对以下几个细节进行描述:一是构建系统模型;二是初始设定;三是建立分子运动模型。文章从以上三方面对研究内容进行了探讨,构建了与真实煤层系统相容的系统模型;确定了类似煤层中瓦斯的分子初始位型;从势能函数选取及分子间作用力计算、运动积分算法、周期性边界条件及积分步程选择四个方面对分子运动模型建立进行了详细论述;并对流动模拟过程进行了"真实化"处理,使模拟过程更接近现实情况下瓦斯在煤中的流动情况;最后,建立了瓦斯流动的流量计算方法。Application of MD simulation studying methane flowing in coal needs to carry on the description to the following several details ： First, construction system model ; Second, initial setting; third, establishment molecular transport model. This article has carried on the discussion from above tripartite content and has constructed system model which accommodates the real coal bed system;Initial position of the gas molecular has been determined in the similar coal bed;From the potential energy function selection, the intermolecular action computation, the movement integral algorithm, the periodic boundary condition and accumulated the molecular transport model building has been detailly carried on;And the real realignment has been carried on in order to make the simulation process t be closer to the gas in coal mobility status in the realistic situation ; Finally, the gas migration current capacity computational method has been established.

关 键 词：瓦斯流动 MD模拟 系统模型 初始化 分子运动模型 

分 类 号：TD712.51[矿业工程—矿井通风与安全]