A New Hypothesis for the Dissolution Mechanism of Silicates (original) (raw)
On the Mechanism of the Dissolution of Quartz and Silica in Aqueous Solutions
frank crundwell
ACS Omega, 2017
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Cooperative effects at water–crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study
Mariona Sodupe
Physical Chemistry Chemical Physics, 2012
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The first-principles molecular dynamics study of quartz-water interface
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Mechanisms of silica dissolution as inferred from the kinetic isotope effect
Antonio Lasaga
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Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface
Fabrice Bernard
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Reactive simulations of the activation barrier to dissolution of amorphous silica in water
Stephen Garofalini
Phys. Chem. Chem. Phys., 2014
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Silicate Glass and Mineral Dissolution: Calculated Reaction Paths and Activation Energies for Hydrolysis of a Q3 Si by H3O+ Using Ab Initio Methods
Susan Brantley
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Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions
Stephen Garofalini
The Journal of Physical Chemistry C, 2009
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Transport Processes at α-Quartz–Water Interfaces: Insights from First-Principles Molecular Dynamics Simulations
Waheed Adeagbo
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A reactive molecular dynamics simulation of the silica-water interface
Adri van Duin
The Journal of Chemical Physics, 2010
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Probing the chemistry, structure, and dynamics of the water-silica interface
Stephen Garofalini
2013
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Ab initio quantum mechanical studies of the kinetics and mechanisms of silicate dissolution: H+(H3O+) catalysis
Martin Rechsteiner
Geochimica et Cosmochimica Acta, 1994
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Elucidating the bimodal acid-base behavior of the water-silica interface from first principles
Kevin Leung
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Quantum, classical, and multi-scale simulation of silica–water interaction: molecules, clusters, and extended systems
Andrew Kolchin
Journal of Computer-Aided Materials Design, 2006
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Dissociation Mechanisms of Dissolved Alkali Silicates in Sodium Hydroxide
Roland Pellenq
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Parametrizing nonbonded interactions between silica and water from first principles
Murat Barisik
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The mechanism of dissolution of minerals in acidic and alkaline solutions: Part II Application of a new theory to silicates, aluminosilicates and quartz
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The dissolution kinetics of amorphous silica into sodium chloride solutions: effects of temperature and ionic strength
Jonathan Icenhower
Geochimica et Cosmochimica Acta, 2000
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Constructing surface models of silicate glasses using molecular dynamics to understand the effect of pH on the hydration properties
Ross Stewart
The Journal of Chemical Physics, 2019
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A MOLECULAR DYNAMICS STUDY ON THE EFFECT OF DICALCIUM AND TRICALCIUM SILICATE SURFACES ON THE STRUCTURE OF WATER
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Development of an Empirical Force Field for Silica. Application to the Quartz−Water Interface
Pedro Lopes
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Insights into Silica Bilayer Hydroxylation and Dissolution
Martin Sterrer
Topics in Catalysis, 2016
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The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder
Frederik Tielens
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Origins of Deviations from Transition-State Theory: Formulating a New Kinetic Rate Law for Dissolution of Silicates
Jonathan Icenhower
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Bridging oxygen as a site for proton adsorption on the vitreous silica surface
Stephen Garofalini
The Journal of Chemical Physics, 2009
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Linking nm-scale measurements of the anisotropy of silicate surface reactivity to macroscopic dissolution rate laws: New insights based on diopside
Richard Wirth
Geochimica et Cosmochimica Acta, 2013
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Confined water dissociation in microporous defective silicates: Mechanism, dipole distribution, and impact on substrate properties
Adri van Duin
2012
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Cleavage and Recovery of Molecular Water in Silica
Hannes Jónsson
The Journal of Physical Chemistry B, 2005
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Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite
Patrice Bordat
The Journal of Chemical Physics, 2010
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Dissolution kinetics of quartz in sodium chloride solutions: Analysis of existing data and a rate model for 25°C
Stephen Elston
Geochimica et Cosmochimica Acta, 1992
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On the diffusion of water in silicalite-1: MD simulations using ab initio fitted potential and PFG NMR measurements
Siegfried Fritzsche, Winfried Böhlmann
Applied Catalysis A: General, 2002
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Thermochemistry and kinetics of silica dissolution in NaOH aqueous solution
Meriem Fertani
Thermochimica Acta, 2011
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Silicate Dissolution Mechanism from Metakaolinite Using Density Functional Theory
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The mechanism of dissolution of minerals in acidic and alkaline solutions: Part I — A new theory of non-oxidation dissolution
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Structure and Energetics of Water−Silanol Binding on the Surface of Silicalite-1: Quantum Chemical Calculations
Siegfried Fritzsche
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