Simulation Study on Diffusion and Local Structure of CH, CO, SO, and HO Mixtures into Double-Layers Graphene.

Graphene has been widely studied as an ideal material for the adsorption and separation. In this work, we used molecular dynamics simulations to investigate the evolution of diffusion and local structure of CH, CO, SO, and HO mixtures into double-layers graphene under seven different interlayer spacings and four different CO concentrations. The results showed that the adsorption of CH and CO molecules on the graphene surface weakened with increased interlayer spacing.

Nitrogen and Phosphorus Codoped Vertical Graphene/Carbon Cloth as a Binder-Free Anode for Flexible Advanced Potassium Ion Full Batteries.

With the fast development in flexible electronic technology, power supply devices with high performance, low-cost, and flexibility are becoming more and more important. Potassium ion batteries (KIBs) have a brilliant prospect for applications benefiting from high voltage, lost cost, as well as similar electrochemistry to lithium ion batteries (LIBs). Although carbon materials have been studied as KIBs anodes, their rate capability and cycling stability are still unsatisfactory due to the large-size potassium ions.

Surface phosphation of 3D mesoporous NiCoO nanowire arrays as bifunctional anodes for lithium and sodium ion batteries.

A novel surface phosphate strategy was adopted to dramatically improve the charge transport, ion diffusion, electroactive sites, and cycle stability of mesoporous NiCoO nanowire arrays (NWAs), drastically boosting their electrochemical properties. Consequently, the as-prepared phosphated NiCoO NWA (P-NiCoO NWA) electrode achieved excellent energy storage performance as a bifunctional anode material for both lithium ion batteries (LIBs) and sodium ion batteries (SIBs). When evaluated as an anode for LIBs, this P-NiCoO NWA electrode showed a high reversible capacity up to 1156 mA h g for 1500 cycles at 200 mA g without appreciable capacity attenuation, while in SIBs, the electrode could also deliver an admirable initial capacity as high as 687 mA h g and maintained 83.

A self-standing and flexible electrode of yolk-shell CoS2 spheres encapsulated with nitrogen-doped graphene for high-performance lithium-ion batteries.

Flexible lithium-ion batteries (LIBs) have recently attracted increasing attention with the fast development of bendable electronic systems. Herein, a facile and template-free solvothermal method is presented for the fabrication of hybrid yolk-shell CoS2 and nitrogen-doped graphene (NG) sheets. The yolk-shell architecture of CoS2 encapsulated with NG coating is designed for the dual protection of CoS2 to address the structural and interfacial stability concerns facing the CoS2 anode.

Molecular dynamics simulation of diffusion coefficients and structural properties of some alkylbenzenes in supercritical carbon dioxide at infinite dilution.

The binary infinite dilute diffusion coefficients, D₁₂(∞), of some alkylbenzenes (Ph-C(n), from Ph-H to Ph-C12) from 313 K to 333 K at 15 MPa in supercritical carbon dioxide (scCO2) have been studied by molecular dynamics (MD) simulation. The MD values agree well with the experimental ones, which indicate MD simulation technique is a powerful way to predict and obtain diffusion coefficients of solutes in supercritical fluids. Besides, the local structures of Ph-C(n)/CO2 fluids are further investigated by calculating radial distribution functions and coordination numbers.