Project description
Molecular simulation of metal-organic framework self-assembly
Metal-organic frameworks (MOFs) are a relatively new class of crystalline materials formed by inorganic metal clusters or nodes joined by organic linkers in a self-assembly process. Their very high porosity and extremely high surface area relative to overall volume make them particularly well-suited to applications including gas separation and storage, sensing and catalysis. There are virtually limitless possibilities of metal-linker combinations that enable tailoring host-guest interactions as well as the possibility to form them as nanoparticles, composites or thin films. Greater understanding and thus control over their self-assembly processes is needed to fully exploit them. The EU-funded GROWMOF project will develop new molecular simulation methods to characterise MOF formation at a variety of length scales to meet this need.
Objective
Metal-organic frameworks (MOFs) constitute one of the most exciting developments in recent nanoporous material science. Synthesised in a self-assembly process from metal corners and organic linkers, a near infinite number of materials can be created by combining different building blocks allowing to fine tune host guest interactions. MOFs are therefore considered promising materials for many applications such as gas separation, drug delivery or sensors for which MOFs in form of nanoparticles, composite materials or thin films are required. For MOFs to realise their potential and to become more than just promising materials, a degree of predictability in the synthesis and the properties of the resulting material is paramount and the full multiscale pathway from molecular assembly to crystal growth and thin film formation needs to be better understood.
Molecular simulation has greatly contributed to developing adsorption applications of MOFs and now works hand-in-hand with experimental methods to characterise MOFs, predict their performance and study molecular level phenomena. In contrast, hardly any simulation studies exist about the formation of MOFs, their crystal growth or the formation of thin films. Yet such studies are essential for understanding the fundamentals which will ultimately lead to a better control of the material properties. Building on my expertise in molecular modelling including the development of methods to model the synthesis of porous solids, we will develop new methods to study:
1. the self-assembly process of MOFs under synthesis conditions
2. the formation of nanoparticles
3. the integration of MOF nanoparticles into composite materials and the self-assembly into extended structures
4. the layer-by-layer growth of thin films
At the end of the project we will have transformed our understanding of how MOFs form at a variety of length scales and opened up new research directions for the targeted synthesis of MOFs fit for applications.
Fields of science
- engineering and technologymaterials engineeringcrystals
- engineering and technologymaterials engineeringcoating and films
- natural sciencesphysical sciencesmolecular and chemical physics
- engineering and technologynanotechnologynano-materials
- natural sciencescomputer and information sciencessoftwaresoftware applicationssimulation software
Keywords
Programme(s)
Funding Scheme
ERC-COG - Consolidator GrantHost institution
BA2 7AY Bath
United Kingdom