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

• DOI: 10.1021/acs.jpcb.5b05464
• Publication Date: 2015-08-26T22:08:28Z
• Authors: Kisung Chae; Liping Huang
• Keywords: 02 engineering and technology; 0210 nano-technology; 01 natural sciences; 0104 chemical sciences

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