【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.更多还原

【Abstract】 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 H₂O and CO₂ are calculated by TIP4P and EMP2 models respectively,and the Steele′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.更多还原