Structures of quartz (100)- and (101)-water interfaces determined by x-ray reflectivity and atomic force microscopy of natural growth surfaces

Schlegel, Michel L.; Nagy, Kathryn L.; Fenter, Paul; Sturchio, Neil C.

doi:10.1016/s0016-7037(02)00912-2

Cited by 121 publications

(207 citation statements)

References 61 publications

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“…On this surface, as there is no distinct adsorption site on the hydroxylated surface, the amount of water adsorbed may reach the density of bulk water. 602 In this structure, a stable bilayer is found (Figure 47b) molecule is H-bonded with its three neighbors and a surface hydroxyl.…”

Section: Water Monolayermentioning

confidence: 90%

“…Electron density profiles for all measured interfaces are consistent with a single layer of adsorbed water on (001) and (101) quartz surfaces at ambient conditions. 602 Etzler and Fagundus 603 postulated that interfacial structuring of water would result in a decrease of the water density close to the silica surface.…”

Section: Water Monolayermentioning

confidence: 99%

“…This result is in agreement with the X-ray reflectivity experimental data reporting that flat quartz surfaces adsorb a single water monolayer in a highly oriented way. 602 In contrast, surfaces that are corrugated or have less ordered topology do not have the hydroxyls in one plane to adsorb water effectively and thus, to form a stable monolayer. Depending on the local topology of the corrugation, the surface can adsorb single water molecules with very different adsorption energies and stabilities.…”

Section: Water Monolayermentioning

confidence: 99%

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Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

et al. 2013

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Section: Water Monolayermentioning

confidence: 90%

Section: Water Monolayermentioning

confidence: 99%

Section: Water Monolayermentioning

confidence: 99%

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Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

et al. 2013

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“…AFM studies have shown that a-quartz has a flat (terraced) surface, but no detailed structural information was determined. 8,9 A LEED study of the a-quartz (001) surface gave a (1 Â 1) pattern. 10 However, again no detailed structure was inferred.…”

Section: Introductionmentioning

confidence: 99%

Structure and stability of the (001) α-quartz surface

Goumans

Wander

Brown

et al. 2007

Phys. Chem. Chem. Phys.

199

222

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Structure and stability of the (001) alpha-quartz surface Article (Published Version) http://sro.sussex.ac.uk Goumans, T P M, Wander, Adrian, Brown, Wendy A and Catlow, C Richard A (2007) Structure and stability of the (001) alpha-quartz surface. Physical Chemistry Chemical Physics, 9 (17). 2146 -2152 . ISSN 1463 This version is available from Sussex Research Online: http://sro.sussex.ac.uk/48679/ This document is made available in accordance with publisher policies and may differ from the published version or from the version of record. If you wish to cite this item you are advised to consult the publisher's version. Please see the URL above for details on accessing the published version. Copyright and reuse:Sussex Research Online is a digital repository of the research output of the University.Copyright and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. To the extent reasonable and practicable, the material made available in SRO has been checked for eligibility before being made available.Copies of full text items generally can be reproduced, displayed or performed and given to third parties in any format or medium for personal research or study, educational, or not-for-profit purposes without prior permission or charge, provided that the authors, title and full bibliographic details are credited, a hyperlink and/or URL is given for the original metadata page and the content is not changed in any way.Structure and stability of the (001) The structure and surface energies of the cleaved, reconstructed, and fully hydroxylated (001) a-quartz surface of various thicknesses are investigated with periodic density functional theory (DFT). The properties of the cleaved and hydroxylated surface are reproduced with a slab thickness of 18 atomic layers, while a thicker 27-layer slab is necessary for the reconstructed surface. The performance of the hybrid DFT functional B3LYP, using an atomic basis set, is compared with the generalised gradient approximation, PBE, employing plane waves. Both methodologies give similar structures and surface energies for the cleaved and reconstructed surfaces, which validates studying these surfaces with hybrid DFT. However, there is a slight difference between the PBE and B3LYP approach for the geometry of the hydrogen bonded network on the hydroxylated surface. The PBE adsorption energy of CO on a surface silanol site is in good agreement with experimental values, suggesting that this method is more accurate for hydrogen bonded structures than B3LYP. New hybrid functionals, however, yield improved weak interactions. Since these functionals also give superior activation energies, we recommend applying the new functionals to contemporary issues involving the silica surface and adsorbates on this surface.

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“…Therefore, as a prelude to simulating water-filled SiO 2 nanopores, we tested a selection of SiO 2 -water interatomic potential models against experimental data on the structure of SiO 2 glass (Ohno et al, 2001) and the density profile of water on the fully hydroxylated and protonated (  10 1 0) surface of -quartz (Schlegel et al, 2002). On the basis of test simulations, we adopted the CLAYFF model of Cygan et al (2004).…”

Section: Simulation Methodologymentioning

confidence: 99%

Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

Zapol

Bourg

Criscenti³

et al. 2011

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This report summarizes research performed for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Subcontinuum and Upscaling Task. The work conducted focused on developing a roadmap to include molecular scale, mechanistic information in continuum-scale models of nuclear waste glass dissolution. This information is derived from molecular-scale modeling efforts that are validated through comparison with experimental data. In addition to developing a master plan to incorporate a subcontinuum mechanistic understanding of glass dissolution into continuum models, methods were developed to generate constitutive dissolution rate expressions from quantum calculations, force field models were selected to generate multicomponent glass structures and gel layers, classical molecular modeling was used to study diffusion through nanopores analogous to those in the interfacial gel layer, and a micro-continuum model (KµC) was developed to study coupled diffusion and reaction at the glass-gel-solution interface. We would also like to acknowledge discussions with the International Corrosion Working Group members including Stéphane Gin,

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Structures of quartz (100)- and (101)-water interfaces determined by x-ray reflectivity and atomic force microscopy of natural growth surfaces

Cited by 121 publications

References 61 publications

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

Structure and stability of the (001) α-quartz surface

Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

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