Modelling and advanced characterization of framework materials

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Recent years have seen a rapid acceleration of research on framework materials, including, among others, metal–organic frameworks, covalent organic frameworks, supramolecular organic frameworks, porous organic polymers, and inorganic framework materials. These materials demonstrate properties beyond what was considered achievable for inorganic or organic porous materials in the past, and have potential applications in separation and storage, heterogeneous catalysis, sensing, drug delivery, and beyond.

While framework materials can display a range of desirable properties, the detailed study of their molecular and supramolecular structures, and characterization of the relationships between microscopic structure and  macroscopic properties, is a very challenging area of research. It is rendered difficult by their inherent chemical and structural molecular complexity, as well as their propensity to display large-scale dynamic behaviours. Research into the structure and behaviour of framework materials thus requires the development of novel methodologies, as well as the combination of state-of-the-art techniques to provide a full picture of the different phenomena at play. Such advanced characterization techniques include in situ X-ray and neutron diffraction, total scattering methods, high-resolution transmission electron microscopy, magnetometry, calorimetry, in situ, operando, high spatial resolution and multi-dimensional spectroscopic methods, solid-state NMR and more. Such studies also require pushing the boundaries of computational chemistry methodologies for atomistic modelling, with methods such as first-principles molecular dynamics, free energy methods, development of next-generation force fields for flexible and reactive materials, coarse-graining methods, and many more.

This Collection brings together research focused on advanced characterization and computational modelling, providing new molecular insight on the structure and behaviour of framework materials. The Collection primarily welcomes original research papers, in the form of both full articles and communications. All submissions will be subject to the same review process and editorial standards as regular Communications Chemistry Articles.

High resolution TEM image of a metal-organic framework