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Sorption–Deformation–Percolation Model for Diffusion in Nanoporous Media

[Image: see text] Diffusion of molecules in porous media is a critical process that is fundamental to numerous chemical, physical, and biological applications. The prevailing theoretical frameworks are challenged when explaining the complex dynamics resulting from the highly tortuous host structure...

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Autores principales: Zhang, Chi, Shomali, Ali, Coasne, Benoit, Derome, Dominique, Carmeliet, Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10018761/
https://www.ncbi.nlm.nih.gov/pubmed/36846983
http://dx.doi.org/10.1021/acsnano.2c10384
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author Zhang, Chi
Shomali, Ali
Coasne, Benoit
Derome, Dominique
Carmeliet, Jan
author_facet Zhang, Chi
Shomali, Ali
Coasne, Benoit
Derome, Dominique
Carmeliet, Jan
author_sort Zhang, Chi
collection PubMed
description [Image: see text] Diffusion of molecules in porous media is a critical process that is fundamental to numerous chemical, physical, and biological applications. The prevailing theoretical frameworks are challenged when explaining the complex dynamics resulting from the highly tortuous host structure and strong guest–host interactions, especially when the pore size approximates the size of diffusing molecule. This study, using molecular dynamics, formulates a semiempirical model based on theoretical considerations and factorization that offer an alternative view of diffusion and its link with the structure and behavior (sorption and deformation) of material. By analyzing the intermittent dynamics of water, microscopic self-diffusion coefficients are predicted. The apparent tortuosity, defined as the ratio of the bulk to the confined self-diffusion coefficients, is found to depend quantitatively on a limited set of material parameters: heat of adsorption, elastic modulus, and percolation probability, all of which are experimentally accessible. The proposed sorption–deformation–percolation model provides guidance on the understanding and fine-tuning of diffusion.
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spelling pubmed-100187612023-03-17 Sorption–Deformation–Percolation Model for Diffusion in Nanoporous Media Zhang, Chi Shomali, Ali Coasne, Benoit Derome, Dominique Carmeliet, Jan ACS Nano [Image: see text] Diffusion of molecules in porous media is a critical process that is fundamental to numerous chemical, physical, and biological applications. The prevailing theoretical frameworks are challenged when explaining the complex dynamics resulting from the highly tortuous host structure and strong guest–host interactions, especially when the pore size approximates the size of diffusing molecule. This study, using molecular dynamics, formulates a semiempirical model based on theoretical considerations and factorization that offer an alternative view of diffusion and its link with the structure and behavior (sorption and deformation) of material. By analyzing the intermittent dynamics of water, microscopic self-diffusion coefficients are predicted. The apparent tortuosity, defined as the ratio of the bulk to the confined self-diffusion coefficients, is found to depend quantitatively on a limited set of material parameters: heat of adsorption, elastic modulus, and percolation probability, all of which are experimentally accessible. The proposed sorption–deformation–percolation model provides guidance on the understanding and fine-tuning of diffusion. American Chemical Society 2023-02-27 /pmc/articles/PMC10018761/ /pubmed/36846983 http://dx.doi.org/10.1021/acsnano.2c10384 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 Zhang, Chi
Shomali, Ali
Coasne, Benoit
Derome, Dominique
Carmeliet, Jan
Sorption–Deformation–Percolation Model for Diffusion in Nanoporous Media
title Sorption–Deformation–Percolation Model for Diffusion in Nanoporous Media
title_full Sorption–Deformation–Percolation Model for Diffusion in Nanoporous Media
title_fullStr Sorption–Deformation–Percolation Model for Diffusion in Nanoporous Media
title_full_unstemmed Sorption–Deformation–Percolation Model for Diffusion in Nanoporous Media
title_short Sorption–Deformation–Percolation Model for Diffusion in Nanoporous Media
title_sort sorption–deformation–percolation model for diffusion in nanoporous media
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10018761/
https://www.ncbi.nlm.nih.gov/pubmed/36846983
http://dx.doi.org/10.1021/acsnano.2c10384
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