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<p>The development of dental resin composites (DRCs) with high mechanical performance remains a significant challenge due to the weak filler-matrix interfacial bonding. Herein, we proposed a rational strategy for interfacial reinforcement by grafting methacrylate-polyhedral oligomeric silsesquioxane (MA-POSS) onto the thiolated short quartz fibers (SQFs-SH) via the thiol-ene click chemistry. The resulting surface-functionalized fibers (P<sub><i>x</i></sub>SQFs) exhibited tunable grafted layer thicknesses by controlling the thiol concentration, where P<sub>0.33</sub>SQFs showed the roughest surface (Ra = 17.92&#xa0;nm) and the&#xa0;optimal grafted thickness (0.86&#xa0;μm). All P<sub><i>x</i></sub>SQFs were incorporated into the Bis-GMA-based matrix and photopolymerized by visible light to fabricate dental composites. Among all materials, the developed P<sub>0.33</sub>SQFs-filled DRCs (P<sub>0.33</sub>SQFs-DRCs) exhibited the highest flexural strength and modulus, fracture toughness, and fracture work, which were increased by 64.8, 123.3, 51.2, and 118.7%, respectively, over the unmodified SQFs-filled composites (<i>p</i> &lt; 0.05, <i>n</i> = 6). Meanwhile, all-atom molecular dynamics (MD) simulations were conducted to elucidate the mechanical performance and interfacial behavior of P<sub><i>x</i></sub>SQFs-DRCs, using the Gromacs-4.6.7 software package and a general AMBER force field. The results revealed that P<sub>0.33</sub>SQFs-DRCs exhibited the strongest interfacial adhesion, the highest resistance during the fiber pull-out process, and the maximum stress response under both longitudinal and transverse uniaxial tension models. In vitro and in vivo cytocompatibility assessments confirmed that this P<sub>0.33</sub>SQFs-DRCs material showed no adverse effects. This work provides a multiscale construction strategy for fiber surface functionalization and combines experimental and simulation studies on the interfacial behaviors of dental composites, which can offer a design guidance for the next-generation of dental materials with enhanced mechanical reliability and clinical safety.</p> Graphical abstract <p></p>

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Interfacial and Mechanical Behavior of Functionalized Short Quartz Fibers via Thiol-Ene Click Chemistry for Dental Resin Composites: A Combination of Simulation and Experiment

  • 期刊论文

  • 发表日期：

    2026年2月9日

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  • Junjun Wang,
  • Hongyan Chen,
  • Yan Tang,
  • Wei Zhang,
  • Zongyi Qin,
  • Ruili Wang,
  • Meifang Zhu

摘要

The development of dental resin composites (DRCs) with high mechanical performance remains a significant challenge due to the weak filler-matrix interfacial bonding. Herein, we proposed a rational strategy for interfacial reinforcement by grafting methacrylate-polyhedral oligomeric silsesquioxane (MA-POSS) onto the thiolated short quartz fibers (SQFs-SH) via the thiol-ene click chemistry. The resulting surface-functionalized fibers (PxSQFs) exhibited tunable grafted layer thicknesses by controlling the thiol concentration, where P0.33SQFs showed the roughest surface (Ra = 17.92 nm) and the optimal grafted thickness (0.86 μm). All PxSQFs were incorporated into the Bis-GMA-based matrix and photopolymerized by visible light to fabricate dental composites. Among all materials, the developed P0.33SQFs-filled DRCs (P0.33SQFs-DRCs) exhibited the highest flexural strength and modulus, fracture toughness, and fracture work, which were increased by 64.8, 123.3, 51.2, and 118.7%, respectively, over the unmodified SQFs-filled composites (p < 0.05, n = 6). Meanwhile, all-atom molecular dynamics (MD) simulations were conducted to elucidate the mechanical performance and interfacial behavior of PxSQFs-DRCs, using the Gromacs-4.6.7 software package and a general AMBER force field. The results revealed that P0.33SQFs-DRCs exhibited the strongest interfacial adhesion, the highest resistance during the fiber pull-out process, and the maximum stress response under both longitudinal and transverse uniaxial tension models. In vitro and in vivo cytocompatibility assessments confirmed that this P0.33SQFs-DRCs material showed no adverse effects. This work provides a multiscale construction strategy for fiber surface functionalization and combines experimental and simulation studies on the interfacial behaviors of dental composites, which can offer a design guidance for the next-generation of dental materials with enhanced mechanical reliability and clinical safety.

Graphical abstract