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...
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-03-01
|
| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1422-0067/22/6/2908 |
| _version_ | 1797541523707920384 |
|---|---|
| author | Andrea Correa Antonio De Nicola Giuseppe Scherillo Valerio Loianno Domenico Mallamace Francesco Mallamace Hiroshi Ito Pellegrino Musto Giuseppe Mensitieri |
| 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 |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T13:17:18Z |
| format | Article |
| id | doaj.art-51176a3f06904e8ca11a9c29d5564c09 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T13:17:18Z |
| publishDate | 2021-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-51176a3f06904e8ca11a9c29d5564c092023-11-21T10:19:33ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672021-03-01226290810.3390/ijms22062908A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy PolyetherimideAndrea Correa0Antonio De Nicola1Giuseppe Scherillo2Valerio Loianno3Domenico Mallamace4Francesco Mallamace5Hiroshi Ito6Pellegrino Musto7Giuseppe Mensitieri8Department 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, ItalyDepartment of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USAGraduate 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 |
| 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 |
| 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 | water polyetherimide hydrogen bonding diffusion molecular dynamics |
| url | https://www.mdpi.com/1422-0067/22/6/2908 |
| work_keys_str_mv | AT andreacorrea amolecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT antoniodenicola amolecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT giuseppescherillo amolecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT valerioloianno amolecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT domenicomallamace amolecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT francescomallamace amolecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT hiroshiito amolecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT pellegrinomusto amolecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT giuseppemensitieri amolecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT andreacorrea molecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT antoniodenicola molecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT giuseppescherillo molecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT valerioloianno molecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT domenicomallamace molecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT francescomallamace molecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT hiroshiito molecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT pellegrinomusto molecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide AT giuseppemensitieri molecularinterpretationofthedynamicsofdiffusivemasstransportofwaterwithinaglassypolyetherimide |