Achieving strong filler/matrix interactions is essential in the design and manufacturing of composite systems. Molecular dynamics simulation has played a vital role in the investigation of interfacial behavior by predicting the mechanical properties of polymer-based composites. There has been, however, a big gap for clearly establishing a correlation between simulations and experiments because of limitations in size and time scale. Herein, a comparative analysis on the interfacial adhesion behavior of the short glass fiber and dental resin matrix is performed combining the atomistic simulations and single fiber/microdroplet pull-out tests in micro-scale. The interfacial shear strength is measured at the molecular level by applying the scale factor on the glass fiber, and the simulations are compared with the experimental results of the pull-out tests. The enhanced reinforcement effects induced by the surface modification via silane coupling agents grafting on the glass fibers are verified in both studies. Moreover, the mechanical properties and dynamic behavior of the dental composites under the longitudinal and transverse tension loadings are examined with quantifying the free volume changes. The findings of this research provide the optimized design guidelines to precisely predict the mechanical performances of the short fiber reinforced dental composites via molecular dynamics simulations and experiments.

在复合系统的设计和制造中，实现强大的填料/基体相互作用至关重要。分子动力学模拟通过预测聚合物基复合材料的机械性能，在界面行为研究中发挥了至关重要的作用。但是，由于大小和时间尺度的限制，在清晰地建立模拟与实验之间的相关性方面存在很大的差距。本文中，结合了原子模拟和微观上的单纤维/微滴拉出试验，对短玻璃纤维和牙科树脂基体的界面粘合行为进行了比较分析。通过在玻璃纤维上应用比例因子，可以在分子水平上测量界面剪切强度，并将仿真与拉拔试验的实验结果进行比较。两项研究均证实了通过硅烷偶联剂接枝到玻璃纤维上进行的表面改性所引起的增强效果。此外，通过定量自由体积变化来检查牙科复合材料在纵向和横向拉伸载荷下的力学性能和动态行为。这项研究的发现提供了优化的设计指南，可以通过分子动力学模拟和实验来精确预测短纤维增强牙科复合材料的机械性能。通过定量自由体积变化来检查牙科复合材料在纵向和横向拉伸载荷下的力学性能和动态行为。这项研究的发现提供了优化的设计指南，可通过分子动力学模拟和实验来精确预测短纤维增强牙科复合材料的机械性能。通过定量自由体积变化来检查牙科复合材料在纵向和横向拉伸载荷下的力学性能和动态行为。这项研究的发现提供了优化的设计指南，可以通过分子动力学模拟和实验来精确预测短纤维增强牙科复合材料的机械性能。