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Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium

One of the most investigated properties of porous crystalline metal-organic frameworks (MOFs) is their potential flexibility to undergo large changes in unit cell size upon guest adsorption or other stimuli, referred to as “breathing”. Computationally, such phase transitions are usually investigated...

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Detalles Bibliográficos
Autores principales:	Schaper, Larissa, Keupp, Julian, Schmid, Rochus
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8575409/ https://www.ncbi.nlm.nih.gov/pubmed/34760871 http://dx.doi.org/10.3389/fchem.2021.757680

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