Release of methane from nanochannels through displacement using CO 2 .

In this work, we investigate the release of methane in quartz nanochannels through the method of displacement using carbon dioxide. Molecular dynamics (MD) simulations and theoretical analysis are performed to obtain the release percentage of methane for nanochannels of various diameters. It is found that both the pressure of CO 2 and the channel size affect the release percentage of methane, which increases with increasing pressure of CO 2 and channel diameter. Without CO 2 , the majority of methane molecules are adsorbed by the channel surface. When CO 2 is injected into the channel, CO 2 molecules replace many methane molecules due to the relatively strong molecular interactions between CO 2 and the channel, which leads to the desorption of methane, reduces the energy barrier for the transport of methane, and consequently increases the release rate. Theoretical predictions using the kinetic energy of methane and the energy barrier inside the channel are also conducted, which are in good agreement with the MD simulations.