[Published online Journal of Computer Chemistry, Japan Vol.18, 244-247, by J-STAGE]
<Title:> 分子動力学法を用いた水/xNa2O-(1-x)SiO2 (x=0~0.5)ガラス界面の構造解析
<Author(s):> 星野 圭祐, 澤口 直哉
<Corresponding author E-Mill:> 18042073(at)mmm.muroran-it.ac.jp
<Abstract:> Weathering of glass is a problem because it degrades the optical performance of the glass. The weathering occurs when the glass has been contacted with water in the long-term. In this work, a water/glass interface model was prepared and molecular dynamics simulation was performed to investigate the structure and properties near the water/glass interface. The broken surface of the glass network at near the interface was confirmed by the distribution change of the Qn species, and it suggests that the sodium ions are trapped by the destabilized glass surface structure.
<Keywords:> Molecular dynamics, Sodium silicate glasses, Water, Glass structure, Interface structure
<URL:> https://www.jstage.jst.go.jp/article/jccj/18/5/18_2019-0052/_article/-char/ja/
