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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| Veröffentlicht in: | Polymers 2023-10, Vol.15 (20), p.4161 |
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| 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. |
| doi_str_mv | 10.3390/polym15204161 |
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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.</description><identifier>ISSN: 2073-4360</identifier><identifier>EISSN: 2073-4360</identifier><identifier>DOI: 10.3390/polym15204161</identifier><identifier>PMID: 37896405</identifier><language>eng</language><publisher>Basel: MDPI AG</publisher><subject>Analysis ; Biocompatibility ; Cluster analysis ; Comparative studies ; Composite materials ; Dental cement ; Dental materials ; Dental matrices ; Diffusion coefficient ; Fractures ; Hydrogen bonding ; Hydrogen bonds ; Identification and classification ; Material properties ; Mathematical analysis ; Mechanical properties ; Molecular dynamics ; Polyhedral oligomeric silsesquioxane ; Polymers ; Resins ; Simulation ; Simulation methods ; Sorption ; Water chemistry</subject><ispartof>Polymers, 2023-10, Vol.15 (20), p.4161</ispartof><rights>COPYRIGHT 2023 MDPI AG</rights><rights>2023 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 (https://creativecommons.org/licenses/by/4.0/). 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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.</description><subject>Analysis</subject><subject>Biocompatibility</subject><subject>Cluster analysis</subject><subject>Comparative studies</subject><subject>Composite materials</subject><subject>Dental cement</subject><subject>Dental materials</subject><subject>Dental matrices</subject><subject>Diffusion coefficient</subject><subject>Fractures</subject><subject>Hydrogen bonding</subject><subject>Hydrogen bonds</subject><subject>Identification and classification</subject><subject>Material properties</subject><subject>Mathematical analysis</subject><subject>Mechanical properties</subject><subject>Molecular dynamics</subject><subject>Polyhedral oligomeric silsesquioxane</subject><subject>Polymers</subject><subject>Resins</subject><subject>Simulation</subject><subject>Simulation methods</subject><subject>Sorption</subject><subject>Water chemistry</subject><issn>2073-4360</issn><issn>2073-4360</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><recordid>eNpdUk1v1DAQjRCIVqVH7pa4lEOKPxJ_nFDZUkBqtZWWiqPlOJNdV06c2klFfkT_M15thSj2waPxm_fmjaYo3hN8zpjCn8bgl57UFFeEk1fFMcWClRXj-PU_8VFxmtI9zqeqOSfibXHEhFS8wvVx8bSZ5nZBoUO_zAQRbUIcJxcG5AZ0A9PO2Lj48otJ0KLbrLaDNhqP1t5tQw_RWbRxPkF6mF34bQZAZ7frzeYjuoRhyrhV6MeQ3AQJ3SU3bNFN8GBnbyK6XAbTO5syQZ8Te9H0rnjTmUx3-vyeFHdXX3-uvpfX628_VhfXpWVSTmVleM1qxghreUexUa1UBiiuG9pC3TS1stmrlFZYBQ20HWmYIMo0UHVUUGAnxecD7zg3PbQ2N5td6TG63sRFB-P0y5_B7fQ2PGqCOcGCkMxw9swQw8MMadK9Sxa8zzMIc9JUSlZLLLjM0A__Qe_DHIfsb4-iQlUU7wnPD6it8aDd0IUsbPNtIU8pDNC5nL8QghKlOK5yQXkosDGkFKH72z7Ber8d-sV2sD9r8a67</recordid><startdate>20231020</startdate><enddate>20231020</enddate><creator>Madhuranthakam, Chandra Mouli R.</creator><creator>Pandiyan, Sudharsan</creator><creator>Chaalal, Omar</creator><creator>Elkamel, Ali</creator><general>MDPI AG</general><general>MDPI</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>KB.</scope><scope>PDBOC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0002-6220-6288</orcidid><orcidid>https://orcid.org/0000-0001-7928-7128</orcidid></search><sort><creationdate>20231020</creationdate><title>Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations</title><author>Madhuranthakam, Chandra Mouli R. ; Pandiyan, Sudharsan ; Chaalal, Omar ; Elkamel, Ali</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c388t-4a65353313d6f20a9d89ae205b2de5bb59c04588c7c9ebedf1b3719abe4f272e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Analysis</topic><topic>Biocompatibility</topic><topic>Cluster analysis</topic><topic>Comparative studies</topic><topic>Composite materials</topic><topic>Dental cement</topic><topic>Dental materials</topic><topic>Dental matrices</topic><topic>Diffusion coefficient</topic><topic>Fractures</topic><topic>Hydrogen bonding</topic><topic>Hydrogen bonds</topic><topic>Identification and classification</topic><topic>Material properties</topic><topic>Mathematical analysis</topic><topic>Mechanical properties</topic><topic>Molecular dynamics</topic><topic>Polyhedral oligomeric silsesquioxane</topic><topic>Polymers</topic><topic>Resins</topic><topic>Simulation</topic><topic>Simulation methods</topic><topic>Sorption</topic><topic>Water chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Madhuranthakam, Chandra Mouli R.</creatorcontrib><creatorcontrib>Pandiyan, Sudharsan</creatorcontrib><creatorcontrib>Chaalal, Omar</creatorcontrib><creatorcontrib>Elkamel, Ali</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>Materials Research Database</collection><collection>Materials Science Database</collection><collection>Materials Science Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Polymers</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Madhuranthakam, Chandra Mouli R.</au><au>Pandiyan, Sudharsan</au><au>Chaalal, Omar</au><au>Elkamel, Ali</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations</atitle><jtitle>Polymers</jtitle><date>2023-10-20</date><risdate>2023</risdate><volume>15</volume><issue>20</issue><spage>4161</spage><pages>4161-</pages><issn>2073-4360</issn><eissn>2073-4360</eissn><abstract>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.</abstract><cop>Basel</cop><pub>MDPI AG</pub><pmid>37896405</pmid><doi>10.3390/polym15204161</doi><orcidid>https://orcid.org/0000-0002-6220-6288</orcidid><orcidid>https://orcid.org/0000-0001-7928-7128</orcidid><oa>free_for_read</oa></addata></record> |
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| source | MDPI - Multidisciplinary Digital Publishing Institute; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; PubMed Central; PubMed Central Open Access |
| subjects | Analysis Biocompatibility Cluster analysis Comparative studies Composite materials Dental cement Dental materials Dental matrices Diffusion coefficient Fractures Hydrogen bonding Hydrogen bonds Identification and classification Material properties Mathematical analysis Mechanical properties Molecular dynamics Polyhedral oligomeric silsesquioxane Polymers Resins Simulation Simulation methods Sorption Water chemistry |
| title | Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations |
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