摘要
国内外对煤的甲烷吸附与解吸研究主要停留于吸附、解吸机理的研究和对吸附、解吸可逆性试验研究阶段。从分子微观角度,介绍了分子MC(Monte Carlo)模拟方法用于甲烷分子吸附、解吸模拟的模拟原理和主要步骤(进行系综选择;建立吸附、解吸模型;初始条件与周期边界处理;启动模拟;模拟中的随机过程;计算系综热力学平均值;实验室验证)[1],探讨了将分子MC模拟方法应用于甲烷吸附与解吸所要解决的问题,从而证明MC模拟研究方法的可行性。
The research of coal methane adsorption and desorption at home and abroad mainly stay research on the adsorption and desorption mechanism and on the adsorption and desorption reversibility test stage.From the perspective of micro-elements,it is introduced that MC（Monte Carlo） simulation method for molecular adsorption of methane,the principle of analytic modeling and main steps of the simulation（for ensemble selection;the establishment of an analytical model adsorption;initial conditions and periodic boundary treatment;start simulation;random processes of simulation;calculate the thermodynamic average of ensemble;simulation result authentication in laboratory）.The problems to be solved are discussed which MC simulation method has been applied to molecular adsorption and desorption of methane,in order to prove that MC simulation method is feasible.
出处
《煤炭技术》
CAS
北大核心
2010年第9期84-86,共3页
Coal Technology
基金
贵州大学研究生创新基金(省研理工[2009007])
贵州省国际科技合作计划(黔科合外G字[2009]700111)
教育部春晖计划(教外司留[2008]704)
国家科技支撑计划专题(2007BAB08B01)
关键词
甲烷分子
吸附与解吸
蒙特卡洛
分子模拟
methane molecule
adsorption and desorption
Monte Carlo
molecular simulation
