相关论文: Graphenylene-1 Membrane: An Excellent Candidate fo…

In order to separate a mixture of hydrogen ($H_2$) and carbon dioxide ($CO_2$) gases, we have proposed a new approach employing the graphdiyne-like membrane (GDY-H) using density functional theory (DFT) calculations and molecular dynamics…

Hydrogen is one of the prime candidates for clean energy source with high energy density. However, current industrial methods of hydrogen production are difficult to provide hydrogen with high purity, thus hard to meet the requirements in…

In this study, we demonstrate that defected h--BN (1B-3N and 1N-3B defects) can be used as a suitable membrane for hydrogen purification and helium separation using density functional theory (DFT) calculations and molecular dynamics…

Graphdiyne is a novel two-dimensional material deriving from graphene that has been recently synthesized and featuring uniformly distributed sub-nanometer pores. We report accurate calculations showing that graphdiyne pores permit an almost…

Hydrogen isotope separation has been effectively achieved using gaseous H2/D2 filtered through graphene/Nafion composite membranes. Nevertheless, deuteron nearly does not exist in the form of gaseous D2 in nature but in liquid water. Thus,…

Microscopic-level understanding of the separation mechanism for two-dimensional (2D) membranes is an active area of research due to potential implications of this class of membranes for various technological processes. Helium (He)…

Designing an efficient membrane for He purification is quite crucial in scientific and industrial applications. Ultrathin membranes with intrinsic pores are highly desirable for gas purification because of their controllable aperture and…

Graphyne-4 sheet exhibits promising potential for nanoscale desalination to achieve both high water permeability and salt rejection rate. Extensive molecular dynamics simulations on pore-size effects suggest that graphyne-4, with 4…

Permeation through nanometer pores is important in the design of materials for filtration and separation techniques and because of unusual fundamental behavior arising at the molecular scale. We found that submicron-thick membranes made…

Separation of salt ions from seawater using graphene oxide (GO) membrane is an emerging desalination method. Here, we investigate the dynamic behavior of water, sodium, and chloride ions inside GO membrane using a computational approach.…

Despite being only one-atom thick, defect-free graphene is considered to be completely impermeable to all gases and liquids. This conclusion is based on theory and supported by experiments that could not detect gas permeation through…

Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…

We report accurate quantum calculations of the sieving of Helium atoms by two-dimensional (2D) graphtriyne layers with a new interaction potential. Thermal rate constants and permeances in an ample temperature range are computed and…

We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not…

Graphynes are novel two-dimensional carbon-based materials that -due to their nanoweb-like structure- have been proposed as molecular filters, especially for water purification technologies. In this work we carry out first principles…

Previous research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the separation of small molecules in a gas mixture…

Experimental evidences have shown that graphene oxide (GO) can be impermeable to liquids, vapors and gases, while it allows a fast permeation of water molecules. The understanding of filtration mechanisms came mostly from studies dedicated…

The layers of graphene oxide (GO) are found to be good for permeation of water but not for helium (Science 2012 335 (6067): 442-444) suggesting that the GO layers are dynamic in the formation of permeation route depending on the environment…

Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…

We demonstrate that a monolayer graphene membrane is impermeable to standard gases including helium. By applying a pressure difference across the membrane, we measure both the elastic constants and the mass of a single layer of graphene.…