Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses
نویسندگان
چکیده
Abstract The ion-exchange and associated interfacial reaction mechanisms of silicate glasses are critical in elucidating their aqueous corrosion behaviors, surface modification property changes, hence have potential impact on both science technology. This work reports findings the atomic nanoscale details glass–water reactions revealed by applying reactive force field (ReaxFF) based molecular dynamics (MD) simulations, from which key ion exchange, as well kinetics reactions, elucidated. It was found that Na + H exchange can happen between two oxygen ions a single silicon tetrahedron or adjacent tetrahedra. In addition, clustered non-bridging oxygens mediated an water molecule also identified. latter might be main mechanism transport after initial consume species surface. Water molecules thus play roles: intermediate during proton transfer processes terminator reactions. Statistical analyses were performed to obtain results show silanol formation is more favored process than re-formation within first 3 ns obtained shed lights complex glass hydration enable detailed understanding interactions glasses.
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ژورنال
عنوان ژورنال: npj Materials degradation
سال: 2021
ISSN: ['2397-2106']
DOI: https://doi.org/10.1038/s41529-021-00159-4