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Hydrogen bonding interactions of H 2 O and SiOH on a boroaluminosilicate glass corroded in aqueous solution
npj Materials Degradation ( IF 5.1 ) Pub Date : 2020-01-07 , DOI: 10.1038/s41529-019-0105-2
Dien Ngo , Hongshen Liu , Zhe Chen , Huseyin Kaya , Tawanda J. Zimudzi , Stéphane Gin , Thiruvillamalai Mahadevan , Jincheng Du , Seong H. Kim

Hydrogen bonding interactions play an important role in many chemical and physical processes occurring in bulk liquids and at interfaces. In this study, hydrous species (H2O and Si-OH) on nano-porous alteration layers (gels) formed on a boroaluminosilicate glass called International Simple Glass corroded in aqueous solutions at pH 7 and pH 9, and initially saturated with soluble silicon-containing species were analyzed using linear and non-linear vibrational spectroscopy in combination with molecular dynamics simulations. The simulation results revealed various possible types of hydrogen bonds among these hydrous species in nanoconfinement environments with their populations depending on pore-size distribution. The nano-porous gels formed on corroded glass surfaces enhance hydrogen bond strength between hydrous species as revealed by attenuated total reflectance infrared spectroscopy. Sum frequency generation spectroscopy showed some significant differences in hydrogen bonding interactions on alteration layers formed at pH 7 and pH 9. The glass dissolution under the leaching conditions used in this study has been known to be ten times faster at pH 7 in comparison to that at pH 9 due to unknown reasons. The simulation and experimental results obtained in this study indicate that the water mobility in the gel formed at pH 9 could be slower than that in the gel formed at pH 7, and as a result, the leaching rate at pH 9 is slower than that at pH 7.



中文翻译:

H 2 O和SiOH在水溶液中腐蚀的硼铝硅酸盐玻璃上的氢键相互作用

氢键相互作用在散装液体和界面处发生的许多化学和物理过程中起着重要作用。在这项研究中,含水种(H 2O和Si-OH)在称为国际简单玻璃的硼铝硅酸盐玻璃上形成的纳米多孔蚀变层(凝胶)上,腐蚀是在pH 7和pH 9的水溶液中进行的,首先使用线性和非线性振动光谱结合分子动力学模拟。模拟结果表明,在纳米约束环境中,这些水合物种中的氢键的各种可能类型及其种群取决于孔径分布。衰减的全反射红外光谱显示,在腐蚀的玻璃表面上形成的纳米多孔凝胶可增强含水物种之间的氢键强度。总和频率产生光谱显示在pH 7和pH 9形成的蚀变层上氢键相互作用的显着差异。已知该研究中使用的浸出条件下的玻璃溶解在pH 7时比在pH 7时快10倍。由于未知原因,pH为9。在该研究中获得的模拟和实验结果表明,在pH 9下形成的凝胶中的水迁移率可能比在pH 7下形成的凝胶中的水迁移率慢,结果,在pH 9时形成的凝胶的浸出速率比在pH 7下形成的凝胶的浸出速率慢。 pH值7。

更新日期:2020-01-07
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