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Modelling of MOF self-assembly, crystal growth and thin film formation

Total Cost €


EC-Contrib. €






Project "GROWMOF" data sheet

The following table provides information about the project.


Organization address
city: BATH
postcode: BA2 7AY

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country United Kingdom [UK]
 Total cost 1˙738˙715 €
 EC max contribution 1˙738˙715 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2014-CoG
 Funding Scheme ERC-COG
 Starting year 2015
 Duration (year-month-day) from 2015-08-01   to  2020-07-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITY OF BATH UK (BATH) coordinator 1˙738˙715.00


 Project 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.


year authors and title journal last update
List of publications.
2019 Florian Madura, Pierre J. Rizkallah, Mateusz Legut, Christopher J. Holland, Anna Fuller, Anna Bulek, Andrea J. Schauenburg, Andrew Trimby, Jade R. Hopkins, Stephen A. Wells, Andrew Godkin, John J. Miles, Malkit Sami, Yi Li, Nathaniel Liddy, Bent K. Jakobsen, E. Joel Loveridge, David K. Cole, Andrew K. Sewell
TCR‐induced alteration of primary MHC peptide anchor residue
published pages: , ISSN: 0014-2980, DOI: 10.1002/eji.201948085
European Journal of Immunology 2020-03-23
2019 Stephen A. Wells, Naomi F. Cessford, Nigel A. Seaton, Tina Düren
Early stages of phase selection in MOF formation observed in molecular Monte Carlo simulations
published pages: 14382-14390, ISSN: 2046-2069, DOI: 10.1039/c9ra01504c
RSC Advances 9/25 2020-03-23
2017 Stephen A. Wells, Ka Ming Leung, Peter P. Edwards, Matt G. Tucker, Asel Sartbaeva
Defining the flexibility window in ordered aluminosilicate zeolites
published pages: 170757, ISSN: 2054-5703, DOI: 10.1098/rsos.170757
Royal Society Open Science 4/9 2020-03-23
2018 Eyram Adjogatse, Peter Erskine, Stephen A. Wells, John M. Kelly, Jonathan D. Wilden, A. W. Edith Chan, David Selwood, Alun Coker, Steve Wood, Jonathan B. Cooper
Structure and function of L -threonine-3-dehydrogenase from the parasitic protozoan Trypanosoma brucei revealed by X-ray crystallography and geometric simulations
published pages: 861-876, ISSN: 2059-7983, DOI: 10.1107/s2059798318009208
Acta Crystallographica Section D Structural Biology 74/9 2020-03-23
2019 Hannah B. L. Jones, Rory M. Crean, Anna Mullen, Emanuele G. Kendrick, Steven D. Bull, Stephen A. Wells, David R. Carbery, Fraser MacMillan, Marc W. van der Kamp, Christopher R. Pudney
Exposing the Interplay Between Enzyme Turnover, Protein Dynamics, and the Membrane Environment in Monoamine Oxidase B
published pages: 2362-2372, ISSN: 0006-2960, DOI: 10.1021/acs.biochem.9b00213
Biochemistry 58/18 2020-03-23
2016 Nianyong Zhu, Debobroto Sensharma, Paul Wix, Matthew J. Lennox, Tina Düren, Wai-Yeung Wong, and Wolfgang Schmitt
Framework Isomerism: Highly Augmented Copper(II)-Paddlewheel--Based MOF with Unusual (3,4)-Net Topology
published pages: 1939–1943, ISSN: 1434-1948, DOI: 10.1002/ejic.201501194
European Journal of Inorganic Chemistry 13-14 2019-06-06
2017 Kevin Byrne, Muhammad Zubair, Nianyong Zhu, Xiao-Ping Zhou, Daniel S. Fox, Hongzhou Zhang, Brendan Twamley, Matthew J. Lennox, Tina Düren, Wolfgang Schmitt
Ultra-large supramolecular coordination cages composed of endohedral Archimedean and Platonic bodies
published pages: 15268, ISSN: 2041-1723, DOI: 10.1038/ncomms15268
Nature Communications 8 2019-06-06

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