The Center for Molecular Modeling participated in a collaborative study with the group of Prof. Bert Weckhuysen of the Utrecht University to unravel the pre-nucleation phase directing Metal-Organic Framework (MOF) formation. A paper with Dr. Matthias Filez as first author, on this topic has recently been accepted for publication in the journal Cell Reports Physical Science with the honour of a preview paper ‘MOFs the movie: Molecule to nuclei evolution during metal-organic framework formation’ in Matter [Xiuliang LV, Patrick Sullivan and Dwai Feng (2021)].
“Not only does this work elucidate guiding theories for MOF synthesis, but it also paints a picture of complex nucleation dynamics for those seeking to strengthen their foundational knowledge.”
The possibilities for MOFs are countless, providing a unique toolbox to design new application-tailored materials. However it is a challenge to fully understand their fundamental principles. To evolve beyond a case-by-case empirical optimization of synthesis recipes, an in-depth understanding of the general principles underlying MOF crystallization is necessary. This paper focused on unravelling the pre-nucleation pathways and rationalizing their impact on crystal formation. Insights were obtained from a complementary experimental – theoretical approach, where a multi-scale characterization approach was followed, complemented with Density Functional Theory (DFT) calculations and molecular dynamics (MD) simulations (CMM) to unravel the molecular driving forces behind pre-nucleation. As such we were able to link the somewhat different worlds of “molecular” metal-organic ligand assembly and MOF “particle” crystallization.
From CMM the researchers Chiara Caratelli and Francesco Muniz-Miranda were involved under supervision of prof. Veronique Van Speybroeck. At Utrecht University prof. Bert M. Weckhuysen and dr. Matthias Filez from the Inorganic Chemistry and Catalysis group and the Debye Institute for Nanomaterials Science were leading this study. They had experimental support from the group of prof. Albert J.R. Heck from the Biomolecular Mass Spectrometry and Proteomics group, the Bijvoet Center for Biomolecular Research and the Utrecht Institute for Pharmaceutical Sciences.
Elucidation of the pre-nucleation phase directing metal-organic framework formation , M. Filez, C. Caratelli, M. Rivera-Torrente, F. Muniz-Miranda, M. Hoek, M. Altelaar, A.J.R. Heck, V. Van Speybroeck, B.M. Weckhuysen , Cell Reports Physical Science , Published online , 2021