Density functional theory-based characterization of crystalline tungsten oxide has been well established. Nonetheless, there remains a partial gap in theoretical studies concerning the electrochemical characterization of amorphous tungsten oxide. The electronic structure and diffusion kinetics of amorphous tungsten oxide require a systematic theoretical study. Therefore, we employed second-generation Car–Parrinello molecular dynamics simulations and the density functional theory with HSE06 exchange–correlation hybrid functional to investigate the electronic properties and lithium kinetics of amorphous tungsten oxide (α-WOx, x = 3, 2.5, 2) models. The precise electronic properties of these structures were computed using the HSE06 hybrid functions. The diffusion properties of lithium were determined in the range of 1 × 10−7 to 5 × 10−7 cm2/s by ab initio molecular dynamics. The computational findings provide a critical atomic-scale understanding and contribute to the development of tungsten oxide-based electrochromic devices for practical applications.

Low-energy N+ implantation mutagenesis allows Staphylococcus aureus to develop resistance to vancomycin. Then the vancomycin-resistant S. aureus strain was examined using drug-resistance phenotypes, and biofilm growth analysis to explore the potential resistance mechanism underlying the vancomycin-resistant S. aureus strain. The results showed that 9 vancomycin-resistant S. aureus strains were constructed by low energy N+ implantation mutagenesis. The biofilm biomass and density as well as the matrix protein content within the biofilms of five representative vancomycin-resistant strains with muti-drug resistance capacity were significantly enhanced over the original strain, and their resistance to vancomycin increased by between two and four times. These vancomycin-resistant strains acquired multiple resistance to different antibiotics. The results indicate that the enhancement of biofilm formation ability and the matrix protein content within the biofilm might be attributed to be the changes in the expression of drug-resistant-related genes in vancomycin-resistant S. aureus strains, which were mediated by low energy N+ implantation, thereby accelerating the formation of drug resistance. These results provide the theoretical basis for examining the mechanism of environmental radiation-mediating the drug-resistant formation in S. aureus.

The advancement of electrochromic devices, including smart windows, is important for improving energy efficiency in modern society. Nickel oxide thin films are key functional materials in this technology and have attracted significant attention due to their electrochemical activity and optical properties. However, existing theoretical studies have primarily focused on crystalline NiO, while systematic understanding of Li⁺ diffusion mechanisms in amorphous NiO remains limited. In this work, first-principles calculations combined with second-generation Car–Parrinello molecular dynamics simulations and the melt-quenching method are employed to construct amorphous NiO models with varying oxygen content, enabling investigation of oxygen-dependent Li⁺ diffusion behavior. The results show that the Li⁺ diffusion coefficient increases with increasing oxygen content, accompanied by a reduction in diffusion barriers. Analysis of local structural environments further reveals that Li coordination with under-coordinated Ni–O polyhedra plays a key role in facilitating ion migration, providing atomistic insight into the observed diffusion trends. This study establishes a structure–diffusion relationship in amorphous NiO and provides atomistic understanding of how oxygen stoichiometry modulates Li⁺ transport behavior in electrochromic materials.