相关论文: Gyroidal nanoporous carbons - Adsorption and separ…
The electronic and optical properties of graphene nanoribbons under uniaxial periodic strain have been explored using various nearest-neighbor hopping patterns. It is found that by properly selecting hopping patterns, momentum-resolved gaps…
Graphene nanomeshes (GNMs) are novel materials that recently raised a lot of interest. They are fabricated by forming a lattice of pores in graphene. Depending on the pore size and pore lattice constant, GNMs can be either semimetallic or…
Supercapacitors are electric devices able to deliver a large power, enabling their use e.g. for the recovery of breaking energy in cars. This is achieved by using two carbon electrodes and an electrolyte solution or a pure ionic liquid…
The sorption-desorption hysteresis observed in many nanoporous solids, at vapor pressures low enough for the the liquid (capillary) phase of the adsorbate to be absent, has long been vaguely attributed to changes in the nanopore structure,…
A coarse-grained simulation method to predict NMR spectra of ions diffusing in porous carbons is proposed. The coarse-grained model uses input from molecular dynamics simulations such as the free-energy profile for ionic adsorption, and…
Ion adsorption and dynamics in porous carbons is crucial for many technologies such as energy storage and desalination. Nuclear Magnetic Resonance (NMR) spectroscopy is a key method to investigate such systems thanks to the possibility to…
An extension of the well established Reverse Monte Carlo (RMC) method for modeling systems under close confinement has been developed. The method overcomes limitations induced by close confinement in systems such as fluids adsorbed in…
Recent developments in fabrication techniques enabled the production of nano- and angstrom-scale conduits. While scientists are able to conduct experimental studies to demonstrate extreme evaporation rates from these capillaries,…
The adsorption of fluorocarbons has gained significant importance as its use as refrigerants in energy storage applications. In this context, the adsorption behavior of two low global warming potential refrigerants, R125 fluorocarbon and…
Understanding the sodium-storage mechanism in hard carbon (HC) anodes is crucial for advancing sodium-ion battery (SIB) technology. However, the intrinsic complexity of HC microstructures and their interactions with sodium remain not fully…
Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…
The Galactic Cold Cores (GCC) project has made Herschel observations of interstellar clouds where Planck detected compact sources of cold dust emission. Our aim is to characterise the structure of the clumps and their parent clouds. We also…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…
In a theoretical study of gas adsorption on carbon nanotubes (CNT) nonequilibrium processes of ionization, polarization, surface diffusion and desorption of atoms are considered self-consistently. The approach is based on Zubarev's method…
Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical…
Graphene nanoribbons (GNRs) with widths of a few nanometres are promising candidates for future nano-electronic applications due to their structurally tunable bandgaps, ultrahigh carrier mobilities, and exceptional stability. However, the…
Aligned graphene nanoribbon (GNR) arrays were made by unzipping of aligned single-walled and few-walled carbon nanotube (CNT) arrays. Nanotube unzipping was achieved by a polymer-protected Ar plasma etching method, and the resulting…
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…
In this work we address the effects on the conductance of graphene nanoribbons (GNRs) at which organic molecules are side-attached on the ribbon ends. For simplicity, only armchair (AGNRs) and zigzag (ZGNRs) nanoribbons are considered and…
Numerical simulation of multi-phase fluid dynamics in porous media is critical for many energy and environmental applications in Earth's subsurface. Data-driven surrogate modeling provides computationally inexpensive alternatives to…