狭缝孔内甲烷蒸汽重整化学平衡的分子模拟  

Molecular Simulation for the Chemical Equilibrium of Methane Steam Reforming in Slit Pores

作　　者：彭璇[1] 汪文川[1] 

机构地区：[1]北京化工大学化学工程学院教育部纳米材料重点实验室分子与材料模拟中心,北京100029

出　　处：《高等学校化学学报》2006年第8期1530-1534,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20236010)资助

摘　　要：采用反应蒙特卡罗方法研究了狭缝孔内甲烷蒸汽重整反应的化学平衡.模拟中将CH4,CO和H2均描述成球形LJ分子,H2O和CO2分子的势能分别采用TIP4P和EMP2模型计算.狭缝孔壁与LJ点位之间的相互作用采用Steele的10-4-3模型计算.由于没有狭缝孔内该反应的实验数据,因此比较了用经典热力学预测与RCMC方法得到的主体相平衡组成.两种方法得到的结果比较吻合,表明采用RCMC方法预测孔内的化学平衡是可靠的.讨论了其它工艺条件对孔内化学平衡的影响.Reactive Canonical Monte Carlo （RCMC） simulation was performed to investigate the chemical equilibrium of methane steam reforming in slit pores. In this simulation, CH4, CO and H2 are all described as spherical Lennard-Jones molecules, the potentials of H20 and CO2 are calculated by TIP4P and EMP2 models respectively, and the Stecle＇s 10-4-3 model is used to represent the interaction between a Lennard-Jones site and the solid wall. Because of no experiments reported for the reaction in slit pores, the chemical equilibrium compositions in bulk phase from RCMC method are compared with those from classic thermodynamic prediction. The good agreement from both methods indicates that it is reasonable to predict the chemical compositions in the pore phase from RCMC simulation. Finally, the effects of other factors on the chemical equilibrium are predicted.

关 键 词：狭缝孔 甲烷蒸汽重整 反应蒙特卡罗 化学平衡 分子模拟 

分 类 号：O642[理学—物理化学]