Super Carbonaceous Graphene-based structure as a gas separation membrane: A Non-Equilibrium Molecular Dynamics Investigation

Towards Performant Design of Carbon-Based Nanomotors for Hydrogen Separation through Molecular Dynamics Simulations

“…In this study, the pores’ shapes and sizes, shown in Figure 1 A,B, were chosen based on our previous investigation on gas separation membranes [ 18 ]. The larger pore, corresponding to the removal of 14-atoms out of a graphene sheet, was proven to allow all molecules of the described gas mixture to pass through, while the smaller pore, corresponding to the removal of a 6-atom graphene ring, was shown to allow only the passage of H 2 and H 2 O molecules.…”

“…Effective pore areas A p were determined using a Monte Carlo hit-and-miss procedure [ 14 , 16 , 18 ], considering the effective carbon atom radius R eff = R m,c /√2 and R m,c equal to 0.17 nm. The approximate results are shown numerically in Figure 1 A,B, meaning ~12.4Å 2 for the smaller pores located along the carbon nanotube and ~31.0Å 2 for the larger pores placed in the graphene layer at one of its ends.…”

“…Here, we make use of MD simulations to explore certain useful parameters during hydrogen separation using a theoretical framework. Several MD-only studies have investigated the molecular mechanisms useful in describing the separation potential of carbon-based structures, either for gas separation [ 12 , 13 , 14 , 15 , 16 , 17 , 18 ] or water desalination [ 19 , 20 ].…”

Investigating Hydrogen Separation in a Novel Rotating Carbon Nanotube–Carbon Nanocone Setup Using Molecular Dynamics Simulations

“…The outer 5 nm carbon nanotube, the two carbon nanocones and the graphene sheets were all positionally restrained. A total of 150 gas molecules were placed randomly in the middle of the central carbon nanotube, meaning 100 H 2 , 20 CH 4 , 10 CO 2 , 10 CO, 10 N 2 and 10 H 2 O molecules, a mixture used in previous studies on hydrogen separation [23,24]. Five main scenarios were simulated at 300K with varying sizes of the gaps between the carbon nanocones and the carbon nanotube for 10 ns.…”

“…Ultimately, the level of detail provided by Molecular Dynamics simulations cannot be matched experimentally. Performance of carbon-based structures has been previously investigated solely through Molecular Dynamics simulations both for filtration applications such as gas separation [17][18][19][20][21][22][23][24] and water desalination [25,26].…”