相关论文: Membrane separation study for methane-hydrogen gas…
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…
Condensation is an important aspect of many flow applications due to the universal presence of humidity in the air at ambient conditions. For direct numerical simulations of such flows, simulating the gas phase as a mixture characterized by…
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…
The gas transport through non-volatile random porous media is investigated numerically. We extend our previous research of the transport of molecules inside the uppermost layer of a cometary surface (Skorov and Rickmann, 1995; Skorov et al.…
In the popular solution-diffusion picture, the membrane permeability is defined as the product of the partition ratio and the diffusivity of penetrating solutes inside the membrane in the linear response regime, i.e., in equilibrium.…
A reduced 1D model describing the non-linear hybrid LIGKA/HAGIS simulations was developed and successfully tested in [Carlevaro et al. PPCF 64, 035010 (2022)] addressing the ITER 15MA baseline scenario. In this paper, we introduce a…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
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.…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
The inherent trade-off between ultra-low thermal conductivity and high mechanical rigidity in natural materials limits their utility in advanced applications. Inspired by the unique architecture of layered honeycomb structures, this study…
Standard models of ion channel voltage gating require substantial movement of one transmembrane segment, S4, of the voltage sensing domain. Evidence comes from the accessibility to external methanethiosulfonate (MTS) reagents of the…
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 use a simple and efficient computer model to investigate the physical properties of bilayer membranes. The amphiphilic molecules are modeled as short rigid trimers with finite range pair interactions between them. The pair potentials…
MD simulations of methane confined between graphite walls with up to 4,800,000 interaction sites, i.e., carbon atoms and methane molecules, are conducted, where the channel width is varied to include both the boundary-dominated regime and…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
In this work, we have calculated self-diffusion and shear viscosity, two of the most important transport properties, of the spherical square-well (SW) fluid interacting with potential range $\lambda = 1.5 \, \sigma$. To this end, we have…
In situ interfacial rheology and numerical simulations are used to investigate microgel monolayers in a wide range of packing fractions, $\zeta_{2D}$. The heterogeneous particle compressibility determines two flow regimes characterized by…
The non-equilibrium transport of inhomogeneous and dense gases highly confined by surface is encountered in many engineering applications. For example, in the shale gas production process, methane is extracted from ultra-tight pores under…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…