Black phosphorus (BP) and its two-dimensional derivative (2D-BP) have garnered significant attention as promising anode materials for electrochemical energy storage devices, including next-generation fast-charging batteries. However, the interactions between BP and light metal ions, as well as how these interactions influence BP’s electronic properties, remain poorly understood. Here, we employed density functional theory (DFT) to investigate the effects of monovalent (Li⁺ and Na⁺) and divalent (Mg²⁺ and Ca²⁺) ions on the valence electronic structure of 2D-BP. Molecular orbital analysis revealed that the adsorption of divalent cations can significantly reduce the band gap, suggesting an enhancement in charge transfer rates. In contrast, the adsorption of monovalent cations had minimal impact on the band gap, suggesting the preservation of 2D-BP’s intrinsic electrical properties. Energetic and charge analyses indicated that the extent of charge transfer primarily governs the ability of ions to modulate 2D-BP’s electronic structure, especially under high-pressure conditions where ions are in close proximity to the 2D-BP surface. Moreover, charge polarization calculations revealed that, compared with monovalent cations, divalent cations induced greater polarization, disrupting the symmetry of the pristine 2D-BP and further influencing its electronic characteristics. These findings provide a molecular-level understanding of how ion interactions influence 2D-BP’s electronic properties during ion-intercalation processes, where ions are in close proximity to the 2D-BP surface. Moreover, the calculated diffusion barrier results revealed the potential of 2D-BP as an effective anode material for lithium-ion, sodium-ion, and magnesium-ion batteries, though its performance may be limited for calcium-ion batteries. By extending our understanding of interactions between ions and 2D-BP, this work contributes to the design of efficient and reliable energy storage technologies, particularly for the next-generation fast-charging batteries.

Polydimethylsiloxane (PDMS), a fundamental material in the fabrication of microfluidic devices, suffers from nonspecific adsorption of biological samples due to its hydrophobic nature. Herein, by employing a radiation-induced grafting strategy to introduce hydrophilic functional groups onto the PDMS surface, a significant improvement in hydrophilicity is achieved, leading to a notable reduction in the contact angle by up to ∼90° and improvement of antifouling performance against biological samples. Effects between monomer concentration, grafting efficiency, and mechanical integrity are balanced to optimize the grafting process, achieving promised hydrophilicity enhancement while the mechanical properties are not degraded. The content of carboxyl groups exposed on the surface of grafted PDMS was computationally analyzed using MD simulations, which revealed the key role of carboxyl groups in the wettability of the PDMS surface. Our study extensively showcases the effective grafting of acrylic acid onto PDMS, which is characterized by diverse grafting rates. Remarkably, the hydrophilic modification is stable over time compared to conventional plasma treatment, offering a more reliable and enduring strategy, and making it a valuable enhancement for PDMS chips with extensive applications.

Cation⊗3π interactions play a special role in the behaviors of biological molecules and carbon-based materials in aqueous solutions, yet the effects of solvation on these interactions remain poorly understood. This study examines the sequential attachment of water molecules to cation⊗3π systems (cation = Li⁺, Na⁺, K⁺), revealing that solvation influences interaction strengths in opposing ways: solvation of the metal cation decreases the strengths of cation⊗3π interactions, while the solvation of the benzene molecule increases the strengths of cation⊗3π interactions, compared with the strengths of cation⊗3π interactions in the gas phase. The mechanism analyses revealed that in the presence of surrounding water molecules, the stability of cation⊗3π systems is generally enhanced by cation–π, π–π, water–π, and water–ion interactions, while water–water interactions typically have a destabilizing effect. In addition, the primary effect of water molecules at different adsorption sites is to modulate the Coulombic multipole–multipole interactions and the overlap between monomeric charge distributions, thereby influencing the changes in strengths of cation⊗3π interactions. Moreover, AIMD simulations further underscore the practical significance of cation⊗3π interactions. These findings provide valuable insights into the structures and the strengths of cation⊗3π interactions with the effect of solvation.

Great efforts have been made to separate micro/nanoparticles in small-volume specimens, but it is a challenge to achieve the simple, maneuverable and low-cost separation of sub-microliter suspension with large separation distances. By simply adding trace amounts of cations (Mg²⁺/Ca²⁺/Na⁺), we experimentally achieved the size-dependent spontaneous separation of colloidal particles in an evaporating droplet with a volume down to 0.2 μL. The separation distance was at a millimeter level, benefiting the subsequent processing of the specimen. Within only three separating cycles, the mass ratio between particles with diameters of 1.0 μm and 0.1 μm can be effectively increased to 13 times of its initial value. A theoretical analysis indicates that this spontaneous separation is attributed to the size-dependent adsorption between the colloidal particles and the aromatic substrate due to the strong hydrated cation-π interactions.