Abstract
In this work, we investigate the effects of temperature and pore size on the release of methane in zeolite nanochannels through molecular dynamics (MD) simulations. The methane release percentage at different temperatures and for different zeolite structures is calculated. In all-silica MFI (silicalite-1) zeolite, it is found that the release percentage increases with increasing temperature roughly at a constant rate when the temperature is below 598 K. For higher temperatures, the release percentage reaches about 90% and remains almost constant. For other structures, the release percentage is greatly affected by the average pore size. The release percentage is determined by the temperature and energy barrier inside the pores. Based on the energy barriers obtained in MD simulations, theoretical predictions of the release percentage are made, which are in good agreement with numerical results.