Controlled synthesis across several length scales, ranging from discrete molecular building blocks to size-and morphology-controlled nanoparticles to 2D sheets and thin films and finally to 3D architectures, is an advanced and highly active research field within both the metal-organic framework (MOF) domain and the overall material science community. Along with synthetic progress, theoretical simulations of MOF structures and properties have shown tremendous progress in both accuracy and system size. Further advancements in the field of hierarchically structured MOF materials will allow the optimization of their performance; however, this optimization requires a deep understanding of the different synthesis and processing techniques and an enhanced implementation of material modeling. Such modeling approaches will allow us to select and synthesize the highest-performing structures in a targeted rational manner. Here, recent progress in the synthesis of hierarchically structured MOFs and multiscale modeling and associated simulation techniques is presented, along with a brief overview of the challenges and future perspectives associated with a simulation-based approach toward the development of advanced hierarchically structured MOF materials.
Hierarchical Architecturesand signal transduction. These molecular components are then organized into subcellular and cellular compartments or domains. These subcellular and cellular compartments are then structured into different organs and organ systems, which ultimately, at the highest level, constitute the entire organism. These organisms are then able to self-replicate and are themselves part of more complex ecosystems.Hierarchically organized synthetic materials also contain structural elements at more than one length scale. This structural hierarchy can strongly influence bulk material properties. Understanding the effects of hierarchical structure is essential for guiding the synthesis of new materials with properties that are tailored to specific applications. [2] The individual building blocks in a material, which are often grouped into different subdomains and domains, are usually regarded as structural elements in hierarchical materials. However, other features of materials, such as porosity or chemical composition, can also be organized hierarchically, which is crucial for optimizing specific properties, such as diffusion within a material or directional energy transfer. [3] The hierarchical order of a material may be defined as the number (n) of levels of scale within a specific structure. [2] As in natural systems, such as proteins, one can categorize structures at different length scales starting from the smallest length scale as primary structures, secondary structures, tertiary structures, and so on. [4] Metal-organic frameworks (MOFs) are a class of functional crystalline materials that has received increasing attention over the