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- W2346144113 abstract "Adsorption-induced deformation is expansion or contraction of a solid due to adsorption on its surface. This phenomenon is important for a wide range of applications, from chemomechanical sensors to methane recovery from geological formations. The strain of the solid is driven by the change of the surface stress due to adsorption. Using ab initio molecular dynamics, we calculate the surface stresses for the dry α-quartz surfaces, and investigate how these stresses change when the surfaces are exposed to water. We find that the nonhydroxylated surface shows small and approximately isotropic changes in stress, while the hydroxylated surface, which interacts more strongly with the polar water molecules, shows larger and qualitatively anisotropic (opposite sign in xx and yy) surface stress changes. All of these changes are several times larger than the surface tension of water itself. The anisotropy and possibility of positive surface stress change can explain experimentally observed surface area contraction due to adsorption." @default.
- W2346144113 created "2016-06-24" @default.
- W2346144113 creator A5035553811 @default.
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- W2346144113 date "2016-05-18" @default.
- W2346144113 modified "2023-09-23" @default.
- W2346144113 title "Adsorption-Induced Surface Stresses of the Water/Quartz Interface: Ab Initio Molecular Dynamics Study" @default.
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- W2346144113 doi "https://doi.org/10.1021/acs.langmuir.6b00923" @default.
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