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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Main Authors:	Andrea Correa, Antonio De Nicola, Giuseppe Scherillo, Valerio Loianno, Domenico Mallamace Francesco Mallamace, Hiroshi Ito, Pellegrino Musto, Giuseppe Mensitieri
Format:	Article
Language:	English
Published:	MDPI AG 2021-03-01
Series:	International Journal of Molecular Sciences
Subjects:	water polyetherimide hydrogen bonding diffusion molecular dynamics
Online Access:	https://www.mdpi.com/1422-0067/22/6/2908

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spelling	doaj-51176a3f06904e8ca11a9c29d5564c092021-03-13T00:07:59ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672021-03-01222908290810.3390/ijms22062908A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy PolyetherimideAndrea Correa0Antonio De Nicola1Giuseppe Scherillo2Valerio Loianno3Domenico Mallamace Francesco Mallamace4Hiroshi Ito5Pellegrino Musto6Giuseppe Mensitieri7Department of Chemical Sciences, University of Naples Federico II, Via Cintia, Complesso Monte S. Angelo, 80126 Napoli, ItalyGraduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa, Yamagata 992-8510, JapanDepartment of Chemical, Materials and Production Engineering, University of Naples Federico II, Piazzale Tecchio 80, 80125 Naples, ItalyDepartment of Chemical, Materials and Production Engineering, University of Naples Federico II, Piazzale Tecchio 80, 80125 Naples, ItalyDepartments of ChiBioFarAm and MIFT- Section of Industrial Chemistry, University of Messina, CASPE-INSTM, V.le F. Stagno d’Alcontres 31, 98166 Messina, ItalyGraduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa, Yamagata 992-8510, JapanInstitute on Polymers, Composites and Biomaterials, National Research Council of Italy, via Campi Flegrei 34, 80078 Pozzuoli, Naples, ItalyDepartment of Chemical, Materials and Production Engineering, University of Naples Federico II, Piazzale Tecchio 80, 80125 Naples, ItalyThe 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.https://www.mdpi.com/1422-0067/22/6/2908waterpolyetherimidehydrogen bondingdiffusionmolecular dynamics
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Andrea Correa Antonio De Nicola Giuseppe Scherillo Valerio Loianno Domenico Mallamace Francesco Mallamace Hiroshi Ito Pellegrino Musto Giuseppe Mensitieri
spellingShingle	Andrea Correa Antonio De Nicola Giuseppe Scherillo Valerio Loianno Domenico Mallamace Francesco Mallamace Hiroshi Ito Pellegrino Musto Giuseppe Mensitieri A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide International Journal of Molecular Sciences water polyetherimide hydrogen bonding diffusion molecular dynamics
author_facet	Andrea Correa Antonio De Nicola Giuseppe Scherillo Valerio Loianno Domenico Mallamace Francesco Mallamace Hiroshi Ito Pellegrino Musto Giuseppe Mensitieri
author_sort	Andrea Correa
title	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_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_sort	molecular interpretation of the dynamics of diffusive mass transport of water within a glassy polyetherimide
publisher	MDPI AG
series	International Journal of Molecular Sciences
issn	1661-6596 1422-0067
publishDate	2021-03-01
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.
topic	water polyetherimide hydrogen bonding diffusion molecular dynamics
url	https://www.mdpi.com/1422-0067/22/6/2908
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A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide

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