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Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

With a wide range of applications, from energy and environmental engineering, such as in gas separations and water purification, to biomedical engineering and packaging, glassy polymeric materials remain in the core of novel membrane and state-of the art barrier technologies. This review focuses on...

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Detalles Bibliográficos
Autores principales: Vergadou, Niki, Theodorou, Doros N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6723301/
https://www.ncbi.nlm.nih.gov/pubmed/31398889
http://dx.doi.org/10.3390/membranes9080098
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author Vergadou, Niki
Theodorou, Doros N.
author_facet Vergadou, Niki
Theodorou, Doros N.
author_sort Vergadou, Niki
collection PubMed
description With a wide range of applications, from energy and environmental engineering, such as in gas separations and water purification, to biomedical engineering and packaging, glassy polymeric materials remain in the core of novel membrane and state-of the art barrier technologies. This review focuses on molecular simulation methodologies implemented for the study of sorption and diffusion of small molecules in dense glassy polymeric systems. Basic concepts are introduced and systematic methods for the generation of realistic polymer configurations are briefly presented. Challenges related to the long length and time scale phenomena that govern the permeation process in the glassy polymer matrix are described and molecular simulation approaches developed to address the multiscale problem at hand are discussed.
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spelling pubmed-67233012019-09-10 Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers Vergadou, Niki Theodorou, Doros N. Membranes (Basel) Review With a wide range of applications, from energy and environmental engineering, such as in gas separations and water purification, to biomedical engineering and packaging, glassy polymeric materials remain in the core of novel membrane and state-of the art barrier technologies. This review focuses on molecular simulation methodologies implemented for the study of sorption and diffusion of small molecules in dense glassy polymeric systems. Basic concepts are introduced and systematic methods for the generation of realistic polymer configurations are briefly presented. Challenges related to the long length and time scale phenomena that govern the permeation process in the glassy polymer matrix are described and molecular simulation approaches developed to address the multiscale problem at hand are discussed. MDPI 2019-08-08 /pmc/articles/PMC6723301/ /pubmed/31398889 http://dx.doi.org/10.3390/membranes9080098 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Review
Vergadou, Niki
Theodorou, Doros N.
Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers
title Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers
title_full Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers
title_fullStr Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers
title_full_unstemmed Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers
title_short Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers
title_sort molecular modeling investigations of sorption and diffusion of small molecules in glassy polymers
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6723301/
https://www.ncbi.nlm.nih.gov/pubmed/31398889
http://dx.doi.org/10.3390/membranes9080098
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