Developing high-efficiency solid-state hydrogen storage materials becomes crucial as hydrogen energy's strategic role in achieving carbon neutrality grows. Metal–organic frameworks (MOFs) with advantages such as high specific surface area, good stability, diverse and customizable structures, which were awarded the 2025 Nobel Prize, have become a research focus in international hydrogen storage. Although MOFs show good hydrogen storage at low temperatures, their ambient-temperature performance is unsatisfactory, mainly due to the weak interaction between hydrogen gas and MOFs. Thus, it is crucial to design and construct efficient hydrogen storage MOFs and regulate their performance based on a deep understanding of their microstructures and hydrogen molecule interactions. This paper reviews the current research on MOFs' hydrogen storage design, synthesis, and performance regulation, and prospects their future development. It focuses on metal centers, organic ligands, MOFs' topological structures, and hydrogen storage research progress and applications at low and ambient temperatures. Analysis shows that MOFs' pore structures are the core of hydrogen storage. The electronic properties of metal centers and organic ligands significantly affect hydrogen adsorption. Precisely controlling pore structures, designing pore sizes, and regulating metal centers and organic ligands are key to efficient hydrogen storage in MOFs. Enhancement of the interaction between MOFs and hydrogen molecules can be achieved by introducing open metal sites, functionalized organic ligands, or nanoparticles so as to improve storage performance. For the application prospects and future of MOFs' hydrogen storage research, it is suggested to continuously conduct fundamental and technological research in AI-driven hydrogen-storage MOFs' design, performance improvement, large-scale low-cost preparation, and expanded applications. This review offers theoretical support for efficient hydrogen storage MOFs construction and promotes efficient and safe hydrogen energy storage and transportation.

A supramolecular diblock copolymer formed by reversible bonds between the two blocks shows a rich microphase separation behavior and has great application potential in stimuli-responsive materials. We propose a novel method to describe supramolecular reactions in dissipative particle dynamics, which includes a reversible reaction to accurately reproduce the strength, saturation, and dynamic properties of the reversible bonds in the simulations. The thermodynamic properties and dynamic processes of the supramolecular diblock copolymer melts in both equilibrium and non-equilibrium states were studied using this method. The simulation results show that the method can faithfully characterize phase behaviors and dynamic properties of supramolecular diblock copolymer melts, especially in a non-equilibrium state, which provides a novel tool to unveil self-assembly mechanism and describe the properties of supramolecular block copolymers.