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.

Key words: Slit pore, Methane steam reforming, Reactive Canonical Monte Carlo, Chemical equilibrium, Molecular simulation