Molecular Dynamics Simulations of HEMA-Based Hydrogels for Ophthalmological Applications
The structural and dynamic properties of poly(2-hydroxyethyl methacrylate) (PHEMA) and poly(<i>N</i>-vinylpyrrolidone-<i>co</i>-2-hydroxyethyl methacrylate) [P(VP-<i>co</i>-HEMA)], dry and as hydrogels, were studied by molecular dynamics simulations. The P(VP-<...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-12-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/29/23/5784 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850261082651754496 |
|---|---|
| author | Katarzyna Filipecka-Szymczyk Malgorzata Makowska-Janusik Wojciech Marczak |
| author_facet | Katarzyna Filipecka-Szymczyk Malgorzata Makowska-Janusik Wojciech Marczak |
| author_sort | Katarzyna Filipecka-Szymczyk |
| collection | DOAJ |
| description | The structural and dynamic properties of poly(2-hydroxyethyl methacrylate) (PHEMA) and poly(<i>N</i>-vinylpyrrolidone-<i>co</i>-2-hydroxyethyl methacrylate) [P(VP-<i>co</i>-HEMA)], dry and as hydrogels, were studied by molecular dynamics simulations. The P(VP-<i>co</i>-HEMA) chains differed in the number of VP mers, distributed randomly or in blocks. In all considered configurations, HEMA and VP side chains proved relatively rigid and stable. Water concentration had a significant impact on their dynamic behavior. Oxygen atoms of hydroxyl and carbonyl groups of HEMA and carbonyl groups of VP are preferred sites of hydrogen bonding with water molecules. The copolymer swelling results in diffusion channels, larger in systems with high water content. In low-hydrated materials, water shows subdiffusion, while normal diffusion predominates in the high-hydrated ones. The VP side chains in copolymers with HEMA do not enhance the mobility of water. |
| format | Article |
| id | doaj-art-7637ce77c5ec460fb81cfd39c0ea1c38 |
| institution | OA Journals |
| issn | 1420-3049 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-7637ce77c5ec460fb81cfd39c0ea1c382025-08-20T01:55:31ZengMDPI AGMolecules1420-30492024-12-012923578410.3390/molecules29235784Molecular Dynamics Simulations of HEMA-Based Hydrogels for Ophthalmological ApplicationsKatarzyna Filipecka-Szymczyk0Malgorzata Makowska-Janusik1Wojciech Marczak2Faculty of Science and Technology, Jan Dlugosz University, Al. Armii Krajowej 13/15, 42-200 Czestochowa, PolandFaculty of Science and Technology, Jan Dlugosz University, Al. Armii Krajowej 13/15, 42-200 Czestochowa, PolandFaculty of Science and Technology, Jan Dlugosz University, Al. Armii Krajowej 13/15, 42-200 Czestochowa, PolandThe structural and dynamic properties of poly(2-hydroxyethyl methacrylate) (PHEMA) and poly(<i>N</i>-vinylpyrrolidone-<i>co</i>-2-hydroxyethyl methacrylate) [P(VP-<i>co</i>-HEMA)], dry and as hydrogels, were studied by molecular dynamics simulations. The P(VP-<i>co</i>-HEMA) chains differed in the number of VP mers, distributed randomly or in blocks. In all considered configurations, HEMA and VP side chains proved relatively rigid and stable. Water concentration had a significant impact on their dynamic behavior. Oxygen atoms of hydroxyl and carbonyl groups of HEMA and carbonyl groups of VP are preferred sites of hydrogen bonding with water molecules. The copolymer swelling results in diffusion channels, larger in systems with high water content. In low-hydrated materials, water shows subdiffusion, while normal diffusion predominates in the high-hydrated ones. The VP side chains in copolymers with HEMA do not enhance the mobility of water.https://www.mdpi.com/1420-3049/29/23/5784polymersglass transitiondiffusionfree volumehopping mechanismsubdiffusion |
| spellingShingle | Katarzyna Filipecka-Szymczyk Malgorzata Makowska-Janusik Wojciech Marczak Molecular Dynamics Simulations of HEMA-Based Hydrogels for Ophthalmological Applications Molecules polymers glass transition diffusion free volume hopping mechanism subdiffusion |
| title | Molecular Dynamics Simulations of HEMA-Based Hydrogels for Ophthalmological Applications |
| title_full | Molecular Dynamics Simulations of HEMA-Based Hydrogels for Ophthalmological Applications |
| title_fullStr | Molecular Dynamics Simulations of HEMA-Based Hydrogels for Ophthalmological Applications |
| title_full_unstemmed | Molecular Dynamics Simulations of HEMA-Based Hydrogels for Ophthalmological Applications |
| title_short | Molecular Dynamics Simulations of HEMA-Based Hydrogels for Ophthalmological Applications |
| title_sort | molecular dynamics simulations of hema based hydrogels for ophthalmological applications |
| topic | polymers glass transition diffusion free volume hopping mechanism subdiffusion |
| url | https://www.mdpi.com/1420-3049/29/23/5784 |
| work_keys_str_mv | AT katarzynafilipeckaszymczyk moleculardynamicssimulationsofhemabasedhydrogelsforophthalmologicalapplications AT malgorzatamakowskajanusik moleculardynamicssimulationsofhemabasedhydrogelsforophthalmologicalapplications AT wojciechmarczak moleculardynamicssimulationsofhemabasedhydrogelsforophthalmologicalapplications |