分子模拟方法在煤层瓦斯流动规律研究中的应用

Application of Molecular Simulation to Studying the Flowing Law of Mash Gas in Coal Seam

突破传统的从宏观到宏观流动理论研究路线,结合分子模拟特点选用MC、MD方法研究瓦斯流动这一复杂的解吸—扩散—渗流过程;探讨了MC模拟吸附解吸过程及MD模拟扩散渗流过程;提出了采用分子模拟方法研究煤层瓦斯流动规律中的几个重点难点问题,从总体上阐述了研究步骤,为进一步研究打下了基础。

In this paper,breaking through the traditional research path of flow theory from macroscopic view to macroscopic view,the complex flow process of mash gas desorption,diffusion and seepage in coal seam is studied by using Monte Carlo simulation and molecular simulation.The process of mash gas adsorption and desorpton is discussed based on Monte Carlo simulation,and the process of mash gas diffusion and seepage is discussed based on molecular simulation.The emphases and difficulties in studying the flow law of mash gas in coal seam by molecular simulation are pointed out.The general procedures how to apply molecular simulation to study the flow law of mash gas in coal seam are expounded,it lays the foundation for further study.