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Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks

[Image: see text] We present a transferable force field (FF) for simulating the bulk properties of linear and cyclic siloxanes and the adsorption of these species in metal–organic frameworks (MOFs). Unlike previous FFs for siloxanes, our FF accurately reproduces the vapor–liquid equilibria of each s...

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Detalles Bibliográficos
Autores principales:	Chng, Jia Yuan, Sholl, David S.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10416143/ https://www.ncbi.nlm.nih.gov/pubmed/37494552 http://dx.doi.org/10.1021/acsami.3c07158

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