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A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide

The diffusion process of water molecules within a polyetherimide (PEI) glassy matrix has been analyzed by combining the experimental analysis of water sorption kinetics performed by FTIR spectroscopy with theoretical information gathered from Molecular Dynamics simulations and with the expression of...

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Autores principales: Correa, Andrea, De Nicola, Antonio, Scherillo, Giuseppe, Loianno, Valerio, Mallamace, Domenico, Mallamace, Francesco, Ito, Hiroshi, Musto, Pellegrino, Mensitieri, Giuseppe
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7998539/
https://www.ncbi.nlm.nih.gov/pubmed/33809376
http://dx.doi.org/10.3390/ijms22062908
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author Correa, Andrea
De Nicola, Antonio
Scherillo, Giuseppe
Loianno, Valerio
Mallamace, Domenico
Mallamace, Francesco
Ito, Hiroshi
Musto, Pellegrino
Mensitieri, Giuseppe
author_facet Correa, Andrea
De Nicola, Antonio
Scherillo, Giuseppe
Loianno, Valerio
Mallamace, Domenico
Mallamace, Francesco
Ito, Hiroshi
Musto, Pellegrino
Mensitieri, Giuseppe
author_sort Correa, Andrea
collection PubMed
description The diffusion process of water molecules within a polyetherimide (PEI) glassy matrix has been analyzed by combining the experimental analysis of water sorption kinetics performed by FTIR spectroscopy with theoretical information gathered from Molecular Dynamics simulations and with the expression of water chemical potential provided by a non-equilibrium lattice fluid model able to describe the thermodynamics of glassy polymers. This approach allowed us to construct a convincing description of the diffusion mechanism of water in PEI providing molecular details of the process related to the effects of the cross- and self-hydrogen bonding established in the system on the dynamics of water mass transport.
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spelling pubmed-79985392021-03-28 A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide Correa, Andrea De Nicola, Antonio Scherillo, Giuseppe Loianno, Valerio Mallamace, Domenico Mallamace, Francesco Ito, Hiroshi Musto, Pellegrino Mensitieri, Giuseppe Int J Mol Sci Article The diffusion process of water molecules within a polyetherimide (PEI) glassy matrix has been analyzed by combining the experimental analysis of water sorption kinetics performed by FTIR spectroscopy with theoretical information gathered from Molecular Dynamics simulations and with the expression of water chemical potential provided by a non-equilibrium lattice fluid model able to describe the thermodynamics of glassy polymers. This approach allowed us to construct a convincing description of the diffusion mechanism of water in PEI providing molecular details of the process related to the effects of the cross- and self-hydrogen bonding established in the system on the dynamics of water mass transport. MDPI 2021-03-12 /pmc/articles/PMC7998539/ /pubmed/33809376 http://dx.doi.org/10.3390/ijms22062908 Text en © 2021 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 Article
Correa, Andrea
De Nicola, Antonio
Scherillo, Giuseppe
Loianno, Valerio
Mallamace, Domenico
Mallamace, Francesco
Ito, Hiroshi
Musto, Pellegrino
Mensitieri, Giuseppe
A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide
title A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide
title_full A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide
title_fullStr A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide
title_full_unstemmed A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide
title_short A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide
title_sort molecular interpretation of the dynamics of diffusive mass transport of water within a glassy polyetherimide
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7998539/
https://www.ncbi.nlm.nih.gov/pubmed/33809376
http://dx.doi.org/10.3390/ijms22062908
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