Molecular Level Understanding of the Free Energy Landscape in Early Stages of Metal–Organic Framework Nucleation

The assembly mechanism of  Metal-Organic Frameworks (MOFs) is controlled by the choice of solvent and the presence of spectator ions. In this paper, we apply  enhanced sampling molecular dynamics methods to investigate the role of solvent and ions in the early stages of the synthesis of MIL-101­(Cr)...

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Veröffentlicht in:	Journal of the American Chemical Society 2019-04, Vol.141 (14), p.6073-6081
Hauptverfasser:	Kollias, Loukas, Cantu, David C, Tubbs, Marcus A, Rousseau, Roger, Glezakou, Vassiliki-Alexandra, Salvalaglio, Matteo
Format:	Artikel
Sprache:	eng
Schlagworte:	INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY metal-organic frameworks molecular dynamics nucleation well-tempered metadynamics
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