Computational Study of Pressure-Driven Gas Transport in Nanostructured Carbons: An Alternative Approach

K Chae and LP Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 119, 12299-12307 (2015).

DOI: 10.1021/acs.jpcb.5b05464

We demonstrated a computationally efficient method in nonequilibrium molecular dynamics (NEMD) simulations to study pressure-driven gas transport in porous media. The reflecting particle method (RPM)(14) was used to establish a steady-state gas flow along the transport channel, and the gas density in the feed chamber was properly adjusted to allow a constant pressure drop under various conditions by using a perturbation relaxation loop developed here. This method was validated for methane flow through carbon nanotubes over a wide range of temperatures, giving results comparable to those of the commonly used dual control volume grand canonical molecular dynamics (DCV-GCMD) method but at least 20 times more efficient, even though the transport condition tested is favorable for the latter. This made it possible to perform systematic studies on the effects of temperature, pressure, and channel size on the transport behaviors. Our study shows that adsorption density varies significantly with temperature, which dramatically influences the transport mechanisms, especially in small channels at low temperatures and under high pressures. This newly developed NEMD method can be readily extended to study gas transport through channels with more complex surface morphology.

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