相关论文: Theoretical design of a strain-controlled nanoporo…

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…

In this study, we use the density functional theory (DFT) calculations and the molecular dynamics (MD) simulations to investigate the performance of graphenylene--1 membrane for hydrogen ($H_2$) purification and helium ($He$) separation.…

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…

The low efficiency of commercially-used reverse osmosis (RO) membranes has been the main obstacle in seawater desalination application. Here, we report the auspicious performance, through molecular dynamics simulations, of a seawater…

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)…

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…

We demonstrate, on the basis of molecular dynamics simulations, the possibility of an efficient water-ethanol separation using nanoporous carbon membranes, namely carbon nanotube membranes, nanoporous graphene sheets, and multilayer…

Because they may provide ultrathin, high-flux, and energy-efficient membranes for precise ionic and molecular sieving in aqueous solution, GO membranes (partially oxidized, stacked sheets of graphene) have shown great potential in water…

Nanoporous graphitic carbon membranes with defined chemical composition and pore architecture are novel nanomaterials that are actively pursued. Compared to easy-to-make porous carbon powders that dominate the porous carbon research and…

Atomically thin molecular carbon nanomembranes (CNMs) with intrinsic sub-nanometer porosity are considered as promising candidates for next generation filtration and gas separation applications due to their extremely low thickness, energy…

We demonstrate from molecular dynamics simulations that windowed carbon nanotubes can efficiently separate CO2 from the CO2/CH4 mixture, resembling polymeric hollow fibers for gas separation. Three CO2/CH4 mixtures with 30%, 50% and 80% CO2…

Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeability. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal…

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…

Isolated, atomically thin conducting membranes of graphite, called graphene, have recently been the subject of intense research with the hope that practical applications in fields ranging from electronics to energy science will emerge.…

Recently, 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…

Membranes act as selective barriers and play an important role in processes such as cellular compartmentalization and industrial-scale chemical and gas purification. The ideal membrane should be as thin as possible to maximize flux,…

Strain engineering provides the ability to control the ground states and associated phase transition in the epitaxial films. However, the systematic study of intrinsic characters and their strain dependency in transition-metal nitrides…

Thin membranes are highly sought-after for nanopore-based single-molecule sensing and fabrication of such membranes becomes challenging in the \lesssim10 nm thickness regime where a plethora of useful molecule information can be acquired by…

We study numerically the adsorption of a mixture of CO$_2$ and CH$_4$ on a graphite substrate covered by graphene nanoribbons (NRs). The NRs are flat and parallel to the graphite surface, at a variable distance ranging from 6 \r{A} to 14…

The Helium Ion Microscope (HIM) has the capability to image small features with a resolution down to 0.35 nm due to its highly focused gas field ionization source and its small beam-sample interaction volume. In this work, the focused…