Madhuranthakam Chandra Mouli R, Pandiyan Sudharsan, Chaalal Omar, Elkamel Ali
Chemical Engineering Department, Abu Dhabi University, Abu Dhabi 59911, United Arab Emirates.
Schrödinger India Private Limited, Bengaluru 560098, India.
Polymers (Basel). 2023 Oct 20;15(20):4161. doi: 10.3390/polym15204161.
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.
甲基丙烯酸酯基多面体低聚倍半硅氧烷（POSS）是用作牙科树脂的新型复合材料之一。据报道，单官能甲基丙烯酸异丁基POSS（MIPOSS）和多官能甲基丙烯酸POSS（MAPOSS）都是有可能具备用作牙科树脂所需性能的树脂。我们团队之前对这两种树脂的比较研究表明，与MIPOSS复合材料相比，MAPOSS复合材料具有更优异的机械性能。在本文中，进行了分子动力学模拟（MD模拟）以研究这两种复合材料中的吸水情况。牙科复合材料中的吸水会对牙科修复体的材料性能、性能表现和使用寿命产生多种影响。通过研究树脂基质内水分子的氢键、聚类分析、密度投影计算和扩散系数计算，分析了MAPOSS和MIPOSS复合材料中的吸水情况。MD模拟结果进一步用于全面理解水分子与树脂基质的相互作用，这种相互作用决定了复合材料的机械性能。吸水研究表明，MAPOSS复合材料的吸水能力低于MIPOSS复合材料。本研究的实际意义在于找出影响牙科修复和使用寿命的性能，这有助于设计出更适合牙科应用的材料。
