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Title: Deep neural network surrogate for surface complexation model of metal oxide/electrolyte interface

Journal Article · · Computational Materials Science

Not Available

Sponsoring Organization:
USDOE Office of Nuclear Energy (NE)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
2323982
Journal Information:
Computational Materials Science, Journal Name: Computational Materials Science Journal Issue: C Vol. 238; ISSN 0927-0256
Publisher:
ElsevierCopyright Statement
Country of Publication:
Netherlands
Language:
English

References (41)

The pH-Dependent Surface Charging and the Points of Zero Charge journal September 2002
A Surface Structural Approach to Ion Adsorption: The Charge Distribution (CD) Model journal May 1996
The pH dependent surface charging and points of zero charge. VII. Update journal January 2018
Compilation of PZC and IEP of sparingly soluble metal oxides and hydroxides from literature journal November 2009
A linear free energy relationship for crystalline solids and aqueous ions journal March 1992
Study of proton adsorption at heterogeneous oxide/electrolyte interface. Prediction of the surface potential using Monte Carlo simulations and 1-pK approach journal January 2004
Molecular Dynamics Simulation of the AgCl/Electrolyte Interfacial Capacity journal May 2010
Formal Mathematical Analysis of the Existence of the Common Intersection Point in Relation to Determining the Parameters Describing Ion Adsorption at the Oxide/Electrolyte Interface: Comparison of the Triple and Four-Layer Models journal June 2004
Theoretical study of the acid–base properties of the montmorillonite/electrolyte interface: Influence of the surface heterogeneity and ionic strength on the potentiometric titration curves journal October 2006
Chapter 13: Ion Adsorption on Inorganic Variable Charge Constituents book January 1979
Comparison of the Monte Carlo estimation of surface electrostatic potential at the hematite (0 0 0 1)/electrolyte interface with the experiment journal July 2007
The pH dependent surface charging and points of zero charge. VIII. Update journal January 2020
Prediction of surface charge on oxides in salt solutions: Revisions for 1:1 (M+L−) electrolytes journal January 2005
Unseeded, spontaneous nucleation of spherulitic magnesium calcite journal July 2021
A Monte Carlo simulation of the heterogeneous adsorption of hydrogen ions on metal oxides: Effect of inert electrolyte journal October 2005
Monte Carlo Study of the Topographic Effects on the Proton Binding at the Energetically Heterogeneous Metal Oxide/Electrolyte Interface journal December 2006
Computational Study of Proton Binding at the Rutile/Electrolyte Solution Interface journal May 2007
A comparison of electrostatic models for the oxide/solution interface journal March 1980
Solvation and electrostatic model for specific electrolyte adsorption journal July 1997
A computational pipeline to generate a synthetic dataset of metal ion sorption to oxides for AI/ML exploration journal September 2022
Interpretation and prediction of triple-layer model capacitances and the structure of the oxide-electrolyte-water interface journal November 2001
Role of the surface heterogeneity in adsorption of hydrogen ions on metal oxides: Theory and simulations journal January 2005
Application of the Theoretical 1-pK Approach to Analyzing Proton Adsorption Isotherm Derivatives on Heterogeneous Oxide Surfaces journal December 2002
The pH-dependent surface charging and points of zero charge journal January 2011
Isoelectric points and points of zero charge of metal (hydr)oxides: 50years after Parks' review journal December 2016
Surface ionization and complexation at the oxide/water interface journal March 1978
Theoretical prediction of single-site surface-protonation equilibrium constants for oxides and silicates in water journal October 1996
A predictive model (ETLM) for As(III) adsorption and surface speciation on oxides consistent with spectroscopic data journal August 2006
Site-binding model of the electrical double layer at the oxide/water interface
  • Yates, David E.; Levine, Samuel; Healy, Thomas W.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 70, Issue 0 https://doi.org/10.1039/f19747001807
journal January 1974
The Isoelectric Points of Solid Oxides, Solid Hydroxides, and Aqueous Hydroxo Complex Systems journal April 1965
Metal Oxide Surfaces and Their Interactions with Aqueous Solutions and Microbial Organisms journal January 1999
Peculiar charging effects on titania in aqueous 1:1, 2:1, 1:2 and mixed electrolyte suspensions journal November 2012
The pH dependent surface charging and points of zero charge. VI. Update journal July 2014
A Monte Carlo Study of Proton Adsorption at the Heterogeneous Oxide/Electrolyte Interface journal February 2004
Electrophoretic and potentiometric signatures of multistage CaCO3 nucleation journal May 2019
Machine learning for parameter estimation journal March 2023
Multisite proton adsorption modeling at the solid/solution interface of (hydr)oxides: A new approach journal November 1989
Intrinsic Proton Affinity of Reactive Surface Groups of Metal (Hydr)oxides: The Bond Valence Principle journal December 1996
Influence of electrolyte ion adsorption on the derivative of potentiometric titration curve of oxide suspension – theoretical analysis journal September 2004
Effective adsorption energy distribution function as a new mean-field characteristic of surface heterogeneity in adsorption systems with lateral interactions journal July 2007
Physical chemical interpretation of primary charging behaviour of metal (hydr) oxides journal November 1991