Inhibition effect of a non-permeating component on gas permeability of nanoporous graphene membranes

2015 ◽  
Vol 17 (36) ◽  
pp. 23619-23626 ◽  
Author(s):  
Boyao Wen ◽  
Chengzhen Sun ◽  
Bofeng Bai
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Permeability ◽  
Inhibition Effect ◽  
Nanoporous Graphene ◽  
Dynamics Simulations ◽  
Graphene Membranes

The inhibition effect of a non-permeating component on gas permeability of nanoporous graphene membranes is identified using molecular dynamics simulations.

Alkane separation using nanoporous graphene membranes

2015 ◽  
Vol 17 (2) ◽  
pp. 1018-1024 ◽  
Author(s):  
Krzysztof Nieszporek ◽  
Mateusz Drach
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nanoporous Graphene ◽  
Dynamics Simulations ◽  
Graphene Membranes

The mechanism of alkane permeation across designed graphene nanopores has been studied using molecular dynamics simulations.

scholarly journals Graphene-like Membranes: From Impermeable to Selective Sieves

2014 ◽  
Vol 1658 ◽  
Author(s):  
G. Brunetto ◽  
D. S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Critical Pressure ◽  
Porous Membranes ◽  
Membrane Permeation ◽  
Atom Type ◽  
Atomic Structures ◽  
Pressure Limit ◽  
Dynamics Simulations ◽  
Graphene Membranes

ABSTRACTRecently, it was proposed that graphene membranes could act as impermeable atomic structures to standard gases. For some other applications, a higher level of porosity is needed, and the so-called Porous Graphene (PG) and Biphenylene Carbon (BPC) membranes are good candidates to effectively work as selective sieves. In this work we have used classical molecular dynamics simulations to study the dynamics of membrane permeation of He and Ar atoms and possible selectivity effects. For the graphene membranes we did not observe any leakage through the membrane and/or membrane/substrate interface until a critical pressure limit, then a sudden membrane detachment occurs. PG and BPC membranes are not impermeable as graphene ones, but there are significant energy barriers to diffusion depending on the atom type. Our results show that this kind of porous membranes can be effectively used as selective sieves for pure and mixtures of gases.

Influence of nanopore density on ethylene/acetylene separation by monolayer graphene

2019 ◽  
Vol 21 (11) ◽  
pp. 6126-6132 ◽  
Author(s):  
Bo Jin ◽  
Xin Zhang ◽  
Fei Li ◽  
Ning Zhang ◽  
Zewen Zong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Monolayer Graphene ◽  
Separation Performance ◽  
Permeation Flux ◽  
Graphene Membrane ◽  
Nanoporous Graphene ◽  
Dynamics Simulations

We designed a monolayer nanoporous graphene membrane and revealed the influence of nanopore density on its ethylene/acetylene separation performance by employing molecular dynamics simulations. Our results indicate that an optimal nanopore density exists for permeation flux and selectivity.

scholarly journals Entropic selectivity in air separation via a bilayer nanoporous graphene membrane

2019 ◽  
Vol 21 (29) ◽  
pp. 16310-16315 ◽  
Author(s):  
Song Wang ◽  
Sheng Dai ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pore Size ◽  
Oxygen Molecule ◽  
Air Separation ◽  
Pore Shape ◽  
Graphene Membrane ◽  
Nanoporous Graphene ◽  
Tumbling Motion ◽  
Dynamics Simulations

Molecular dynamics simulations show that controlling the pore size and the pore shape via the bilayer nanoporous graphene membrane provides a novel way to enhance entropic selectivity for air separation via tumbling motion of the oxygen molecule.

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