Adsorption space for microporous polymers with diverse adsorbate species

Abstract The enormous number of combinations of adsorbing molecules and porous materials that exist is known as adsorption space. The adsorption space for microporous polymers has not yet been systematically explored, especially when compared with efforts for crystalline adsorbents. We report molecu...

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Autores principales:	Dylan M. Anstine, Dai Tang, David S. Sholl, Coray M. Colina
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/33b4c8a5aa124e87bb1a3bbc0e80ba3e
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id	oai:doaj.org-article:33b4c8a5aa124e87bb1a3bbc0e80ba3e
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spelling	oai:doaj.org-article:33b4c8a5aa124e87bb1a3bbc0e80ba3e2021-12-02T14:25:19ZAdsorption space for microporous polymers with diverse adsorbate species10.1038/s41524-021-00522-82057-3960https://doaj.org/article/33b4c8a5aa124e87bb1a3bbc0e80ba3e2021-04-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00522-8https://doaj.org/toc/2057-3960Abstract The enormous number of combinations of adsorbing molecules and porous materials that exist is known as adsorption space. The adsorption space for microporous polymers has not yet been systematically explored, especially when compared with efforts for crystalline adsorbents. We report molecular simulation data for the adsorptive and structural properties of polymers of intrinsic microporosity with a diverse set of adsorbate species with 345 distinct adsorption isotherms and over 240,000 fresh and swollen structures. These structures and isotherms were obtained using a sorption-relaxation technique that accounts for the critical role of flexibility of the polymeric adsorbents. This enables us to introduce a set of correlations that can estimate adsorbent swelling and fractional free volume dilation as a function of adsorbate uptake based on readily characterized properties. The separation selectivity of the 276 distinct binary molecular pairs in our data is reported and high-performing adsorbent systems are identified.Dylan M. AnstineDai TangDavid S. ShollCoray M. ColinaNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Dylan M. Anstine Dai Tang David S. Sholl Coray M. Colina Adsorption space for microporous polymers with diverse adsorbate species
description	Abstract The enormous number of combinations of adsorbing molecules and porous materials that exist is known as adsorption space. The adsorption space for microporous polymers has not yet been systematically explored, especially when compared with efforts for crystalline adsorbents. We report molecular simulation data for the adsorptive and structural properties of polymers of intrinsic microporosity with a diverse set of adsorbate species with 345 distinct adsorption isotherms and over 240,000 fresh and swollen structures. These structures and isotherms were obtained using a sorption-relaxation technique that accounts for the critical role of flexibility of the polymeric adsorbents. This enables us to introduce a set of correlations that can estimate adsorbent swelling and fractional free volume dilation as a function of adsorbate uptake based on readily characterized properties. The separation selectivity of the 276 distinct binary molecular pairs in our data is reported and high-performing adsorbent systems are identified.
format	article
author	Dylan M. Anstine Dai Tang David S. Sholl Coray M. Colina
author_facet	Dylan M. Anstine Dai Tang David S. Sholl Coray M. Colina
author_sort	Dylan M. Anstine
title	Adsorption space for microporous polymers with diverse adsorbate species
title_short	Adsorption space for microporous polymers with diverse adsorbate species
title_full	Adsorption space for microporous polymers with diverse adsorbate species
title_fullStr	Adsorption space for microporous polymers with diverse adsorbate species
title_full_unstemmed	Adsorption space for microporous polymers with diverse adsorbate species
title_sort	adsorption space for microporous polymers with diverse adsorbate species
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/33b4c8a5aa124e87bb1a3bbc0e80ba3e
work_keys_str_mv	AT dylanmanstine adsorptionspaceformicroporouspolymerswithdiverseadsorbatespecies AT daitang adsorptionspaceformicroporouspolymerswithdiverseadsorbatespecies AT davidssholl adsorptionspaceformicroporouspolymerswithdiverseadsorbatespecies AT coraymcolina adsorptionspaceformicroporouspolymerswithdiverseadsorbatespecies
_version_	1718391360593068032

Adsorption space for microporous polymers with diverse adsorbate species

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