The applications of alloy‐type anode materials for Na‐ion batteries are always obstructed by enormous volume variation upon cycles. Here, K+ ions are introduced as an electrolyte additive to improve the electrochemical performance via electrostatic shielding, using Sn microparticles (μ‐Sn) as a model. Theoretical calculations and experimental results indicate that K+ ions are not incorporated in the electrode, but accumulate on some sites. This accumulation slows down the local sodiation at the “hot spots”, promotes the uniform sodiation and enhances the electrode stability. Therefore, the electrode maintains a high specific capacity of 565 mAh g−1 after 3000 cycles at 2 A g−1, much better than the case without K+. The electrode also remains an areal capacity of ≈3.5 mAh cm−2 after 100 cycles. This method does not involve time‐consuming preparation, sophisticated instruments and expensive reagents, exhibiting the promising potential for other anode materials.

The dendrite growth of zinc and the side reactions including hydrogen evolution often degrade performances of zinc-based batteries. These issues are closely related to the desolvation process of hydrated zinc ions. Here we show that the efficient regulation on the solvation structure and chemical properties of hydrated zinc ions can be achieved by adjusting the coordination micro-environment with zinc phenolsulfonate and tetrabutylammonium 4-toluenesulfonate as a family of electrolytes. The theoretical understanding and in-situ spectroscopy analysis revealed that the favorable coordination of conjugated anions involved in hydrogn bond network minimizes the activate water molecules of hydrated zinc ion, thus improving the zinc/electrolyte interface stability to suppress the dendrite growth and side reactions. With the reversibly cycling of zinc electrode over 2000 h with a low overpotential of 17.7 mV, the full battery with polyaniline cathode demonstrated the impressive cycling stability for 10000 cycles. This work provides inspiring fundamental principles to design advanced electrolytes under the dual contributions of solvation modulation and interface regulation for high-performing zinc-based batteries and others.

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Understanding the adsorption state and molecular behavior of the diverse components of shale oil in shale slits is of critical importance for exploring novel enhanced shale oil recovery techniques, but it is hard to be achieved by experimental measurements. In this paper, molecular dynamics (MD) simulations are performed to quantitatively describe the microbehavior of shale oil mixtures containing different kinds of hydrocarbon components, including asphaltene, in quartz slits. The spatial distributions of all the presenting components are given, the interaction energy between the components and quartz is analyzed, and the diffusion coefficients of all the components are calculated. It was found that asphaltene molecules play a vitally important role in restricting the detachment and diffusion movement of all hydrocarbon components, which is actually a key problem limiting the recovery efficiency of shale oil. The effects of temperature, slit aperture, and the appearance of CO2 on the adsorption behavior of the different shale oil components are examined; the results suggest that the light and medium components are the fractions with the most potential in thermal exploitation, while injection of CO2 is beneficial for the extraction of all the components, especially the medium components. This work gives insights into the effect of asphaltene on shale oil recovery in quartz slits and might provide guidance on the utilization of thermal and CO2-enhanced enhanced oil recovery (EOR) techniques in shale oil production.

Adsorption of oil droplets on different hydrophilic and hydrophobic silica surfaces was studied by molecular dynamics simulations. The surfaces included fully hydrophilic, 50% hydrophobic, and fully hydrophobic silica, and the oil droplet belongs to a heavy oil drop containing asphaltenes and resins. The simulated results showed that the oil droplet is easier to adsorb on the fully hydrophobic system, and the oil phase moves faster than that on the other silica surface. After adsorption of the oil drop finished, the asphaltene and resin molecules on different surfaces showed different aggregated structure. On the fully hydrophilic surface, the asphaltene and resin molecules aggregate through a face-to-face stacking interaction, and they adsorbed vertically on the silica surface. This is attributed to formation of hydrogen bonding between the model molecules (asphaltenes and resins) and the silica surface. This result indicates that the hydrophilic surface has a stronger interaction with the asphaltenes and resins than the other surfaces. The calculated free energy of adsorption of the model molecules on different surfaces further proves that the fully hydrophilic surface has a stronger adsorption capacity to heavy oil drop.