Water molecules at solid–liquid interfaces play a pivotal role in governing interfacial phenomena that underpin electrochemical and catalytic processes. The organization and behavior of these interfacial water molecules can significantly influence the solvation of ions, the adsorption of reactants, and the kinetics of electrochemical reactions. The stepped structure of Pt surfaces can alter the properties of the interfacial water, thereby modulating the interfacial environment and the resulting surface reactivity. Revealing the in situ details of water structures at these stepped Pt/water interfaces is crucial for understanding the fundamental mechanisms that drive diverse applications in energy conversion and material science. In this work, we have developed a machine learning potential for the Pt(211)/water interface and performed machine learning molecular dynamics simulations. Our findings reveal distinct types of chemisorbed and physisorbed water molecules within the adsorbed layer. Importantly, we identified three unique water pairs that were not observed in the basal plane/water interfaces, which may serve as key precursors for water dissociation. These interfacial water structures contribute to the anisotropic dynamics of the adsorbed water layer. Our study provides molecular-level insights into the anisotropic nature of water behavior at stepped Pt/water interfaces, which can influence the reorientation and distribution of intermediates, molecules, and ions—crucial aspects for understanding electrochemical and catalytic processes.

Aggregation-Induced Emission (AIE) materials exhibit remarkable emission properties in the aggregated or solid states, offering numerous advantages such as high quantum yield, excellent photostability, and low background signals. These characteristics have led to their widespread application in optoelectronic devices, bio-detection markers, chemical sensing, and stimuli-responsive applications among others. In contrast to traditional manufacturing processes, 3D printing enables rapid prototyping and large-scale customization with excellent flexibility in manufacturing techniques and material selection. The combination of AIE materials with 3D printing can provide new strategies for fabricating materials and devices with complex structures. Therefore, 3D printing is an ideal choice for processing AIE organic luminescent materials. However, 3D printing of AIE materials is still in the early stages of development and is facing many challenges including limited printable AIE materials, poor printing functionalities and limited application range. This review aims to summarize the significant achievements in the field of 3D printing of AIE materials. Firstly, different types of AIE materials for 3D printing are studied, and the factors that affect the printing effect and the luminescence mechanism are discussed. Then, the latest advancements made in various application domains using 3D printed AIE materials are summarized. Finally, the existing challenges of this emerging field are discussed while the future prospects are prospected.

High-performance permanent magnets play an indispensable role in manufacturing highly efficient motors and generators, ultimately contributing to the sustainability of our planet. Achieving high coercivity (μ0Hc) in hard magnetic materials at or above room temperature without relying on heavy rare-earth elements remains a challenge. Effective strategies for augmenting μ0Hc utilizing low-cost materials involve inter-granular addition and the grain-boundary diffusion (GBD) processes. This review provides a comprehensive overview of selected techniques for developing grain-boundary (GB) modification through a specific focus on the reduction of using heavy rare earth (HRE) elements and utilizing cost-effective non-rare earth and light rare earth (LRE) sources for GBD. To date, the successful application of HRE based metals and compounds, and LRE based alloys as diffusion sources has significantly contributed to μ₀H_c enhancement. Drawing upon global advancements and findings from various research groups, this comprehensive review offers a critical analysis of the fundamentals and progress in GBD processes (GBDPs). Considering the different types of permanent magnets, the GBDPs, based on the diverse diffusion sources and diffusion processes, are thoroughly compared and summarized. This encapsulates the current state of knowledge in the field, providing valuable insights into the ongoing developments in GB modification to improve permanent magnet performance.

Comprehending the microscopic formation of nitrogen vacancy (NV) centers in nitrogen-doped diamonds is crucial for enhancing the controllable preparation of NV centers and quantum applications. Irradiation followed by annealing simulations for a type-Ib diamond with a 900 ppm concentration of isolated nitrogen is conducted along different orientations and at different annealing temperatures. In these simulations, molecular dynamics (MD) with smoothly connected potential functions are implemented. MD simulations revealed the dynamic formation process of the NV center, which was subsequently verified by first-principles calculations and experiments. The results indicate that vacancies undergo one or multiple migrations by exchanging sites with neighboring atoms. There are three mechanisms for the formation of NV centers: direct irradiation-induced NV formation, irradiation with further annealing to form NV and vacancy migration (VM) during the annealing process. Furthermore, the results show that both VM and NV center formations are affected by orientations. This study clarifies the formation of NV centers across multiple scales and provides a solid foundation for the targeted preparation of NV centers.