Related papers: Exponentially selective molecular sieving through …
There has been intense interest in filtration and separation properties of graphene-based materials that can have well-defined nanometer pores and exhibit low frictional water flow inside them. Here we investigate molecular permeation…
A concentration difference of particles across a membrane perforated by pores will induce a diffusive flux. If the diffusing objects are of the same length scale as the the pores, diffusion may not be simple, objects can move into the pore…
This paper is devoted to the micro-mechanical origins of the high compressibility of brittle tubular particle assemblies. The material is extremely porous due to the presence of a large hole within the tube-shaped particle. The release of…
Transport of liquid mixtures through porous membranes is central to processes such as desalination, chemical separations and energy harvesting, with ultrathin membranes made from novel 2D nanomaterials showing exceptional promise. Here we…
The relaxation of polarized spins in a porous medium has been utilized as a probe of its structure. We note that the governing diffusion problem has a close parallel to that of a particle in a box, an elementary Quantum mechanics toy model.…
Inspired by recent studies of various two-dimensional (2D) metals such as Au, Fe and Ag, we study the growth of two-dimensional gold patches in graphene pores by density-functional theory. We find that at room temperature gold atoms diffuse…
We study the transport properties of a system of active particles moving at constant speed in an heterogeneous two-dimensional space. The spatial heterogeneity is modeled by a random distribution of obstacles, which the active particles…
The penetration of atomic hydrogen through defect-free graphene was generally predicted to have a barrier of at least several eV, which is much higher than the 1 eV barrier measured for hydrogen-gas permeation through pristine graphene…
A pore-scale model is introduced for two-phase flow in dense packings of polydisperse spheres. The model is developed as a component of a more general hydromechanical coupling framework based on the discrete element method, which will be…
Spectrally-peaked proton beams ($E_{p}\approx 8$ MeV, $\Delta E\approx 4$ MeV) have been observed from the interaction of an intense laser ($> 10^{19 }$ Wcm$^{-2}$) with ultrathin CH foils, as measured by spectrally-resolved full beam…
We demonstrate that powder diffraction data can be collected from sub-micron crystals of a mbrane protein with nearly two orders of magnitude more atoms than the molecules commonly used for powder diffraction. The crystals of photosystem-1…
Discrete potentials can describe properly the liquid vapor boundary that is necessary to model the adsorption of gas molecules in mesoporous systems with computer simulations. Although there are some works in this subject, the simulations…
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…
We numerically study two-dimensional athermal chiral active particles at high densities. The particles in this system perform the circular motion with frequency $\Omega$. We show that the system crystallizes at high densities even in two…
3D bicontinuous two-phase materials are increasingly gaining interest because of their unique multifunctional characteristics and advancements in techniques to fabricate them. Due to their complex topological and structural properties, it…
We study the kinetics of infiltration in which contaminant particles, which are suspended in a flowing carrier fluid, penetrate a porous medium. The progress of the ``invader'' particles is impeded by their trapping on active ``defender''…
Direct simulation results for stationary gas transport through pure silica zeolite membranes (MFI, LTA and DDR types) are presented using a hybrid, non-equilibrium molecular dynamics simulation methodology introduced recently. The…
We use event-driven pore network modeling to study the transport of hydrogel particles through disordered porous media -- a process that underlies diverse applications. By simulating particle advection, deformation, and clogging at the pore…
Ballistic electrons in solids can have mean free paths far larger than the smallest features patterned by lithography. This has allowed development and study of solid-state electron-optical devices such as beam splitters and quantum point…
We use all-atom molecular dynamics simulations informed by density functional theory calculations to investigate aqueous ion transport across sub-nanoporous monolayer molybdenum disulfide (MoS$_2$) membranes subject to varying tensile…