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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...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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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. |
format | Online Article Text |
id | pubmed-7998539 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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