A multifunctional quasi-solid-state polymer electrolyte with highly selective ion highways for practical zinc ion batteries.

The uncontrolled dendrite growth and detrimental parasitic reactions of Zn anodes currently impede the large-scale implementation of aqueous zinc ion batteries. Here, we design a versatile quasi-solid-state polymer electrolyte with highly selective ion transport channels via molecular crosslinking of sodium polyacrylate, lithium magnesium silicate and cellulose nanofiber. The abundant negatively charged ionic channels modulate Zn desolvation process and facilitate ion transport.

Modulating Solvation Shell with Acrylamide Electrolyte Additives for Reversible Zn Anodes.

The reconsideration of aqueous zinc-ion batteries (ZIBs) has been motivated by the attractive zinc metal, which stands out for its high theoretical capacity and cost efficiency. Nonetheless, detrimental side reactions triggered by the remarkable reactivity of HO molecules and rampant dendrite growth significantly compromise the stability of the zinc metal anode. Herein, a novel approach was proposed by leveraging the unique properties of acrylamide (AM) molecules to increase the driving force for nucleation and parasitic reactions.

Highly Reversible Zn Metal Anode with Low Voltage Hysteresis Enabled by Tannic Acid Chemistry.

The zinc dendrites and side reactions formed on the zinc anode have greatly hindered the development of aqueous zinc-ion batteries (ZIBs). Herein, we introduce tannic acid (TA) as an additive in the ZnSO (ZSO) electrolyte to enhance the reversible Zn plating/stripping behavior. TA molecules are found to adsorb onto the zinc surface, forming a passivation layer and replacing some of the HO molecules in the Zn solvation sheath to form the [Zn(HO)TA] complex; this process effectively prevents side reactions.

Separation of the Chlorofluorocarbon (CFC) CClF from N in NaY Zeolite, in MIL-127(Fe) and in the two Carbon Nanotubes CNT (9,9) and CNT (11,11).

Four well-suited porous materials for the selective adsorption of the most prominent CFC, which is CClF, from the air are carbon nanotubes CNT (9,9) and CNT (11,11), NaY zeolite, and the Metal Organic Framework MIL-125(Fe). The adsorption has been investigated through molecular simulations. Simulation results and theoretical considerations show that reasons for the extraordinarily high selectivity in all four cases were found to be the differences in the enthalpy of adsorption for the various adsorbed gases rather than steric reasons.

Molecular adsorption and self-diffusion of NO, SO, and their binary mixture in MIL-47(V) material.

The loading dependence of self-diffusion coefficients () of NO, SO, and their equimolar binary mixture in MIL-47(V) have been investigated by using classical molecular dynamics (MD) simulations. The of NO are found to be two orders of magnitude greater than SO at low loadings and temperatures, and its decreases monotonically with loading. The of SO exhibit two diffusion patterns, indicating the specific interaction between the gas molecules and the MIL-47(V) lattice.

Reconstructing the Anode Interface and Solvation Shell for Reversible Zinc Anodes.

The attractive advantages of the Zn metal anode and water-based electrolyte, such as inherent safety and low cost, endow the zinc-ion batteries (ZIBs) with great potential in the future energy storage market. However, the severe surface side reactions and dendrites affect the service lifespan and electrochemical performance of ZIBs. Herein, a bifunctional electrolyte additive, l-ascorbic acid sodium (LAA), has been added into ZnSO (ZSO) electrolyte (ZSO + LAA) to settle the above issues of ZIBs.

How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?

The adsorption of nucleobase-analog anticancer drugs (fluorouracil, thioguanine, and mercaptopurine) on a graphene flake (C54H18) was investigated by shifting the site at which adsorption occurs from one end of the sheet to the other end. The counterpoise-corrected M06-2X/cc-pVDZ binding energies revealed that the binding stability decreases in the sequence thioguanine > mercaptopurine > fluorouracil. We found that adsorption near the middle of the sheet is more favorable than adsorption near the edge due to the edge effect.

The permeation of methane molecules through silicalite-1 surfaces.

The permeation of methane molecules through the silicalite-1 surfaces with and without silanol groups has been studied by nonequilibrium molecular dynamics computer simulations. A newly fitted intermolecular potential between the methane molecules and the silanol is used. A control volume provides a nearly stationary gas phase close to the membrane.