What is MAGNIFY? The Decoding the Mechanisms Underlying Metal-Organic Frameworks Self-Assembly (MAGNIFY) project is funded by the European Research Council through an ERC Starting Grant. It started in 2022 and will end in 2027.
Project Abstract: Metal-Organic Frameworks (MOFs) are porous materials with many societally relevant potential applications, such as carbon capture, removal of environmental toxins and drug-delivery. Despite the progress in the field, synthesizing a MOF currently requires tens to hundreds costly and time-consuming trial-and-error synthesis experiments because our ability to correlate the synthesis conditions with the desired MOF structure is very limited. To overcome this, we need to decode the mechanisms underlying MOF self-assembly, a highly complex non-equilibrium process covering a wide range of time- and length-scales, from the formation of the building units to nucleation and growth.
The MAGNIFY project is devoted to developing a multi-scale computational methodology that decodes the mechanisms underlying MOF self-assembly and enables predicting synthesis conditions-structure relationships as well as MOF phase transitions. This ambitious interdisciplinary project combines state-of-the-art multi-scale modelling techniques (enhanced sampling techniques, ab initio, atomistic and coarse-graining modelling), with machine-learning approaches to data analysis (dimensionality reduction and data clustering techniques) trained on new chemical descriptors. We develop and validate our models in tandem with synthesis experiments. We further apply our methodology to three central problems in MOF rational design: (i) determining how synthesis conditions (temperature, solvent, reactants, metal-to-ligand ratio, additives) drive the resulting MOF material's topology and point defects, (ii) tackling the very challenging task of predicting the synthesis conditions for producing brand new MOFs, and (iii) studying phase transitions in MOFs.