Related papers: Gas transport mechanisms through molecularly thin …
Two dimensional (2D) crystals have attracted strong interest as a new class of proton conducting materials that can block atoms, molecules and ions while allowing proton transport through the atomically thin basal planes. Although 2D…
The simulation of fluid flow in real, multiscale porous media remains challenging due to the complexity of nanoscale phenomena and the difficulty of developing upscaling methodologies. In this study, we introduce a multiscale filtration…
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…
The contact of water with graphene is of fundamental importance and of great interest for numerous promising applications, but how graphene interacts with water remains unclear. Here we used atomic force microscopy to investigate…
Gas separation using polymer membranes promises to dramatically drive down the energy, carbon, and water intensity of traditional thermally driven separation, but developing the membrane materials is challenging. Here, we demonstrate a…
Polymer brush-grafted nanoparticles have significant application value in fields such as gene therapy and targeted drug delivery. A profound understanding of the interaction mechanisms between these particles and cell membranes represents a…
In fluid transport across nanopores, there is a fundamental dissipation that arises from the connection between the pore and the macroscopic reservoirs. This entrance effect can hinder the whole transport in certain situations, for short…
We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size 1-100 nm). Special emphasis is placed on the transport of…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
Molecular dynamics simulations have been performed for CO2 capture and separation from CO2/N2/H2O gaseous mixtures in bilayer graphtriyne. The gas uptake capacity, permeability as well as selectivity of the layers were simulated based on an…
Nanoscale films play a central role in biology and osmotic separations. Their water/salt selectivity is often regarded as intrinsic property, favoring thinner membranes for faster permeation. Here we highlight and quantify a fundamental…
Observing the individual building blocks of matter is one of the primary goals of microscopy. The invention of the scanning tunneling microscope [1] revolutionized experimental surface science in that atomic-scale features on a solid-state…
Nanoporous carbon composite membranes, comprising a layer of porous carbon fiber structures with an average channel width of 30-60 nm grown on a porous ceramic substrate, are found to exhibit robust desalination effect with high freshwater…
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…
Carbon nanotube fibers are materials with an exceptional combination of properties, including higher toughness than carbon fibers, electrical conductivity above metals, large specific surface area (250 $\frac{m^2}{g}$) and high…
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…
Water is essential for almost every aspect of life on our planet and, unsurprisingly, its properties have been studied in great detail. However, disproportionately little remains known about the electrical properties of interfacial and…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
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,…
Polymer materials with low water uptake exhibit a highly heterogeneous interior, characterized by water clusters in the form of nanodroplets and nanochannels. Here, based on our recent insights from computer simulations, we argue that water…