Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations
Methacrylate-based polyhedral oligomeric silsesquioxane (POSS) is one of the new composites used as a dental resin. Both monofunctional methacryl isobutyl POSS (MIPOSS) and multifunctional methacryl POSS (MAPOSS) are reported to be possible resins that possess the desired properties for using them a...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-10-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/15/20/4161 |
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| author | Chandra Mouli R. Madhuranthakam Sudharsan Pandiyan Omar Chaalal Ali Elkamel |
| author_facet | Chandra Mouli R. Madhuranthakam Sudharsan Pandiyan Omar Chaalal Ali Elkamel |
| author_sort | Chandra Mouli R. Madhuranthakam |
| collection | DOAJ |
| description | Methacrylate-based polyhedral oligomeric silsesquioxane (POSS) is one of the new composites used as a dental resin. Both monofunctional methacryl isobutyl POSS (MIPOSS) and multifunctional methacryl POSS (MAPOSS) are reported to be possible resins that possess the desired properties for using them as dental resins. Our group’s previous comparative study on these two resins showed that the MAPOSS composite has superior mechanical properties compared with the MIPOSS composite. In this article, molecular dynamic simulations (MD simulations) are performed to study the water sorption in these two composites. Water sorption in dental composites can have several effects on the material properties, performance, and longevity of dental restorations. Water sorption in MAPOSS and MIPOSS composites is analyzed by studying the hydrogen bonding, cluster analysis, density projection calculations, and diffusion coefficient calculation of water molecules within the resin matrix. MD simulations results are further used to understand the interaction of water molecules with the resin matrix comprehensively, which governs the composite’s mechanical properties. The water sorption study showed that the MAPOSS composite has less water sorption capacity than the MIPOSS composite. The practical significance of this study is to find properties that affect dental restoration and longevity, which can help in the design of better materials for dental applications. |
| first_indexed | 2024-03-10T20:56:59Z |
| format | Article |
| id | doaj.art-c8a570de1bb44d1f9930d682bbd0b7a2 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-10T20:56:59Z |
| publishDate | 2023-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-c8a570de1bb44d1f9930d682bbd0b7a22023-11-19T17:52:04ZengMDPI AGPolymers2073-43602023-10-011520416110.3390/polym15204161Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics SimulationsChandra Mouli R. Madhuranthakam0Sudharsan Pandiyan1Omar Chaalal2Ali Elkamel3Chemical Engineering Department, Abu Dhabi University, Abu Dhabi 59911, United Arab EmiratesSchrödinger India Private Limited, Bengaluru 560098, IndiaChemical Engineering Department, Abu Dhabi University, Abu Dhabi 59911, United Arab EmiratesChemical Engineering Department, University of Waterloo, Waterloo, ON N2L 3G5, CanadaMethacrylate-based polyhedral oligomeric silsesquioxane (POSS) is one of the new composites used as a dental resin. Both monofunctional methacryl isobutyl POSS (MIPOSS) and multifunctional methacryl POSS (MAPOSS) are reported to be possible resins that possess the desired properties for using them as dental resins. Our group’s previous comparative study on these two resins showed that the MAPOSS composite has superior mechanical properties compared with the MIPOSS composite. In this article, molecular dynamic simulations (MD simulations) are performed to study the water sorption in these two composites. Water sorption in dental composites can have several effects on the material properties, performance, and longevity of dental restorations. Water sorption in MAPOSS and MIPOSS composites is analyzed by studying the hydrogen bonding, cluster analysis, density projection calculations, and diffusion coefficient calculation of water molecules within the resin matrix. MD simulations results are further used to understand the interaction of water molecules with the resin matrix comprehensively, which governs the composite’s mechanical properties. The water sorption study showed that the MAPOSS composite has less water sorption capacity than the MIPOSS composite. The practical significance of this study is to find properties that affect dental restoration and longevity, which can help in the design of better materials for dental applications.https://www.mdpi.com/2073-4360/15/20/4161cluster analysisdiffusion coefficientmethacrylate POSSmolecular simulationswater sorption |
| spellingShingle | Chandra Mouli R. Madhuranthakam Sudharsan Pandiyan Omar Chaalal Ali Elkamel Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations Polymers cluster analysis diffusion coefficient methacrylate POSS molecular simulations water sorption |
| title | Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations |
| title_full | Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations |
| title_fullStr | Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations |
| title_full_unstemmed | Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations |
| title_short | Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations |
| title_sort | study of water sorption in methacryl based polyhedral oligomeric silsesquioxane poss dental composites using molecular dynamics simulations |
| topic | cluster analysis diffusion coefficient methacrylate POSS molecular simulations water sorption |
| url | https://www.mdpi.com/2073-4360/15/20/4161 |
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