Collection 

Modelling and advanced characterization of framework materials

Submission status
Closed
Submission deadline

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

Editors

Dr François-Xavier Coudert is a Senior Researcher at the French National Centre for Scientific Research (CNRS), where his group applies computational chemistry methods at various scales to investigate the physical and chemical properties of nanoporous materials, and in particular stimuli-responsive materials with anomalous behaviour. He obtained his PhD from the Université Paris-Sud (France) in 2007, for his work on the properties of water and solvated electrons confined in zeolite nanopores. He worked as post-doctoral researcher at University College London (UK) on the growth of metal-organic frameworks on surfaces, before joining CNRS in 2008.

Dr Claire Hobday is a UKRI Future Leaders Fellow and Chancellor’s Fellow at the University of Edinburgh, UK. Her group focuses on understanding structure-property relationships of functional materials via the application of pressure. Claire was awarded her PhD in 2017 from the University of Edinburgh, where she was under the supervision of Dr Stephen Moggach, working in the field of high-pressure crystallography, and then carried out a 2-year PDRA position in the group of Prof Tina Düren focusing on simulations of flexible MOFs and zeolites.

Dr Satoshi Horike is an Associate Professor at Kyoto University (Japan), where his group focuses on the physical properties of metal-organic hybrid frameworks under disordered states. He obtained a PhD from Kyoto University in 2007 and worked at UC Berkeley for two years as post-doctoral researcher. He has led his research group in Kyoto since 2017.

 

Dr Monique van der Veen obtained her PhD in 2010 at the University of Leuven under the supervision of Prof. Dirk De Vos and Prof. Thierry Verbiest. After a 3 years FWO postdoctoral fellowship, she started her own group at the TU Delft, where she is currently Associate Professor.  She is an experimental scientist who seeks to unravel and control the dynamical behaviour of hybrid and framework materials. She aims to design better materials for electronics, catalysis and separations. In 2017 she was awarded an ERC Starting Grant, in 2018 the Athena Prize by the Dutch Science Foundation, and in 2020 a NWO Talent Programme Vidi grant.