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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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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 |