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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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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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author Chng, Jia Yuan
Sholl, David S.
author_facet Chng, Jia Yuan
Sholl, David S.
author_sort Chng, Jia Yuan
collection PubMed
description [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 species in the bulk phase. The quality of our FF combined with the Universal Force Field using standard Lorentz–Berthelot combining rules for MOF atoms was assessed in a wide range of MOFs without open metal sites, showing good agreement with dispersion-corrected density functional theory calculations. Predictions with this FF show good agreement with the limited experimental data for siloxane adsorption in MOFs that is available. As an example of using the FF to predict adsorption properties in MOFs, we present simulations examining entropy effects in binary linear and cyclic siloxane mixture coadsorption in the large-pore MOF with structure code FOTNIN.
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spelling pubmed-104161432023-08-12 Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks Chng, Jia Yuan Sholl, David S. ACS Appl Mater Interfaces [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 species in the bulk phase. The quality of our FF combined with the Universal Force Field using standard Lorentz–Berthelot combining rules for MOF atoms was assessed in a wide range of MOFs without open metal sites, showing good agreement with dispersion-corrected density functional theory calculations. Predictions with this FF show good agreement with the limited experimental data for siloxane adsorption in MOFs that is available. As an example of using the FF to predict adsorption properties in MOFs, we present simulations examining entropy effects in binary linear and cyclic siloxane mixture coadsorption in the large-pore MOF with structure code FOTNIN. American Chemical Society 2023-07-26 /pmc/articles/PMC10416143/ /pubmed/37494552 http://dx.doi.org/10.1021/acsami.3c07158 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Chng, Jia Yuan
Sholl, David S.
Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks
title Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks
title_full Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks
title_fullStr Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks
title_full_unstemmed Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks
title_short Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks
title_sort quantitative simulations of siloxane adsorption in metal–organic frameworks
url 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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