Understanding Metal–Organic Framework Nucleation from a Solution with Evolving Graphs

Autor:	Loukas Kollias, Roger Rousseau, Vassiliki-Alexandra Glezakou, Matteo Salvalaglio
Rok vydání:	2022
Předmět:	Cell Nucleus Colloid and Surface Chemistry Solvents Water General Chemistry Molecular Dynamics Simulation Biochemistry Metal-Organic Frameworks Catalysis
Zdroj:	Journal of the American Chemical Society. 144:11099-11109
ISSN:	1520-5126 0002-7863
Popis:	A mechanistic understanding of metal-organic framework (MOF) synthesis and scale-up remains underexplored due to the complex nature of the interactions of their building blocks. In this work, we investigate the collective assembly of building units at the early stages of MOF nucleation, using MIL-101(Cr) as a prototypical example. Using large-scale molecular dynamics simulations, we observe that the choice of solvent (water and
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2467fba91f036029c97ad5b602df55d0 https://doi.org/10.1021/jacs.1c13508 Zobrazit plný text záznamu