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The borohydride ion, BH4–, is an essential reducing agent in many technological processes, yet its full understanding has been elusive, because of at least two significant challenges. One challenge arises from its marginal stability in aqueous solutions outside of basic pH conditions, which considerably limits the experimental thermodynamic data. The other challenge comes from its unique and atypical hydration shell, stemming from the negative excess charge on its hydrogen atoms, which complicates the accurate modeling in classical atomistic simulations. In this study, we combine experimental and computer simulation techniques to devise a classical force field for NaBH4and deepen our understanding of its characteristics. We report the first measurement of the ion’s activity coefficient and extrapolate it to neutral pH conditions. Given the difficulties in directly measuring its solvation free energies, owing to its instability, we resort to quantum chemistry calculations. This combined strategy allows us to derive a set of nonpolarizable force-field parameters for the borohydride ion for classical molecular dynamics simulations. The derived force field simultaneously captures the solvation free energy, the hydration structure, as well as the activity coefficient of NaBH4salt across a broad concentration range. The obtained insights into the hydration shell of the BH4–ion are crucial for accurately modeling and understanding its interactions with other molecules, ions, materials, and interfaces.

This review offers a comprehensive look at brain tumor treatments, including both physical (radiotherapy, ablation, photodynamic therapy, cold plasma) and non‐physical approaches (surgery, chemotherapy, immunotherapy). It discusses mechanisms, side effects, and recent advances, stressing the importance of personalized, multi‐modal strategies. Balancing efficacy with patient safety is critical, considering the brain's delicate nature and functional preservation needs

Treating brain tumors requires a nuanced understanding of the brain, a vital and delicate organ. Location, size, tumor type, and surrounding tissue health are crucial in developing treatment plans. This review comprehensively summarizes various treatment options that are available or could be potentially available for brain tumors, including physical therapies (radiotherapy, ablation therapy, photodynamic therapy, tumor‐treating field therapy, and cold atmospheric plasma therapy) and non‐physical therapies (surgical resection, chemotherapy, targeted therapy, and immunotherapy). Mechanisms of action, potential side effects, indications, and latest developments, as well as their limitations, are highlighted. Furthermore, the requirements for personalized, multi‐modal treatment approaches in this rapidly evolving field are discussed, emphasizing the balance between efficacy and patient safety. The review summarizes various treatment options for brain tumors, focusing on their mechanisms, potential side effects, and recent developments. It emphasizes the need for personalized, multi‐modal treatment approaches in this rapidly evolving field, balancing efficacy and patient safety. The complexity and diversity of brain tumor treatments are highlighted, advocating for ongoing research and technological advancements to improve patient outcomes.

Layered double hydroxides (LDHs) have received substantial research as manufacturing innovation and prospective photocatalysts for the degradation of organic contaminants due to large surface area, strong anionic exchange capacity, and tunable composition. In this study, we modified Mg/Al-LDHs with Ni and Cr to further enhance their performance in removing Methyl Orange (MO) an anionic dye widely used in textiles, cosmetics, and healthcare products. The modified Mg/Al-LDHs were synthesized using hydrothermal co-precipitation method and characterized by Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), transmission electron microscope (TEM), and X-ray diffraction (XRD). The breakdown rate of MO under solar light was used for evaluating the material's photocatalytic activity. The outcomes demonstrated that the Ni/Mg/Al/Cr (LDH-4) photocatalysts degraded MO more quickly than the undoped substance. The addition of Cr to the Ni/Mg/Al matrix caused the band gap to develop new energy levels, which increased the material's photocatalytic activity. The Ni/Mg/Al doped with Cr has demonstrated tremendous potential as a photocatalysts for the MO degradation.

The present study focused on CO2capture, storage, and conversion through the innovative integration of plasma–ionic liquid (IL) technology. For the first time, we employed plasma-IL technology to confront climate change challenges. We utilized 1-Butyl-3-methylimidazolium chloride IL to capture and store CO2under atmospheric pressure, and subsequently employed plasma to induce the transformation of IL-captured CO2into CO. Furthermore, we performed computer simulations to enhance our understanding of the CO2and CO capture processes of water and IL solutions. This comprehensive approach provides valuable insights into the potential of plasma–IL technology as a viable solution for climate change.

Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3–, NO2–, HNO3, and HNO2in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3–. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3and depletion of NO3–. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments.