Molecular dynamics simulations are performed to gain insights into the structural and vibrational properties of interface between porous and fused silica. The Si–O bonds formed in the interface exhibit the same lengths as the bulk material, whereas the coordination defects in the interface are at an intermediate level as compared with the dense and porous structures. Clustered bonds are identified from the interface, which are associated with the reorganization of the silica surface. The bond angle distributions show that the O–Si–O bond angles keep the average value of 109°, whereas the Si–O–Si angles of the interface present in a similar manner to those in porous silica. Despite the slight structural differences, similarities in the vibrations are observed, which could further demonstrate the stability of porous silica films coated on the fused silica.

中文翻译：

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多孔与熔融石英界面的分子动力学模拟

进行分子动力学模拟以深入了解多孔和熔融二氧化硅之间的界面的结构和振动特性。界面上形成的Si-O键与块状材料的长度相同，而界面上的配位缺陷与致密多孔结构相比处于中等水平。从界面识别出簇状键，其与二氧化硅表面的重组有关。键角分布表明，O–Si–O键角保持平均值109°，而界面的Si–O–Si角与多孔硅石中的相似。尽管结构上有一些细微的差异，但在振动方面还是有相似之处，