Molecular Dynamics Simulations of the Interface between Porous and Fused Silica

Abstract

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.