Adsorption and removal of metal ions by smectites nanoparticles: Mechanistic aspects, and impacts of charge location and edge structure

Identification of montmorillonite particle edge orientations by atomic-force microscopy

(2020) Sergey V. Kraevsky et al.   APPLIED CLAY SCIENCE

Large-Scale Molecular Dynamics Simulation of the Dehydration of a Suspension of Smectite Clay Nanoparticles

(2020) Thomas R. Underwood et al.   Journal of Physical Chemistry C

Development of a simple, molecular dynamics‐based method to estimate the thickness of electrical double layers

(2020) Peike Gu et al.   SOIL SCIENCE SOCIETY OF AMERICA JOURNAL

Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces

(2019) Jennifer A. R. Willemsen et al.   Journal of Physical Chemistry C

Charge reversal and anion effects during adsorption of metal ions at clay surfaces: Mechanistic aspects and influence factors

(2019) Xiaoxiao Huang et al.   CHEMICAL PHYSICS

Montmorillonite-catalyzed conversions of carbon dioxide to formic acid: Active site, competitive mechanisms, influence factors and origin of high catalytic efficiency

(2019) Gang Yang et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Competitive Adsorption of Metal Ions at Smectite/Water Interfaces: Mechanistic Aspects, and Impacts of Co-Ions, Charge Densities, and Charge Locations

(2019) Sen Yang et al.   Journal of Physical Chemistry C

Mechanistic Understanding of Uranyl Ion Complexation on Montmorillonite Edges: A Combined First-Principles Molecular Dynamics–Surface Complexation Modeling Approach

(2018) Chi Zhang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Modeling uranium(VI) adsorption onto montmorillonite under varying carbonate concentrations: A surface complexation model accounting for the spillover effect on surface potential

(2018) C. Tournassat et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Confinement effects and mechanistic aspects for montmorillonite nanopores

(2018) Xiong Li et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Effect of Inorganic Salt Contaminants on the Dissolution of Kaolinite Basal Surfaces in Alkali Media: A Molecular Dynamics Study

(2018) Zeinab Naderi Khorshidi et al.   Journal of Physical Chemistry C

Mineral- and Ion-Specific Effects at Clay-Water Interfaces : Structure, Diffusion and Hydrodynamics

(2018) Pauline Simonnin et al.   Journal of Physical Chemistry C

Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni(II)

(2017) Chi Zhang et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Electric fields within clay materials: How to affect the adsorption of metal ions

(2017) Xiong Li et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Molecular dynamics simulations of cesium adsorption on illite nanoparticles

(2017) Laura N. Lammers et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective

(2017) Aric G. Newton et al.   Minerals

Effect of Electrolyte Concentration on the Stern Layer Thickness at a Charged Interface

(2016) Matthew A. Brown et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Adsorbents based on montmorillonite for contaminant removal from water: A review

(2016) Runliang Zhu et al.   APPLIED CLAY SCIENCE

Cadmium(II) Complexes Adsorbed on Clay Edge Surfaces: Insight From First Principles Molecular Dynamics Simulation

(2016) Chi Zhang et al.   CLAYS AND CLAY MINERALS

Molecular Dynamics Simulations of Anion Exclusion in Clay Interlayer Nanopores

(2016) Christophe Tournassat et al.   CLAYS AND CLAY MINERALS

Ion adsorption and diffusion in smectite: Molecular, pore, and continuum scale views

(2016) Ruth M. Tinnacher et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential

(2016) Kideok D. Kwon et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Cation and Water Structure, Dynamics, and Energetics in Smectite Clays: A Molecular Dynamics Study of Ca–Hectorite

(2016) Narasimhan Loganathan et al.   Journal of Physical Chemistry C

Edge Structure of Montmorillonite from Atomistic Simulations

(2016) Aric Newton et al.   Minerals

Molecular Dynamics Simulations of Pyrophyllite Edge Surfaces: Structure, Surface Energies, and Solvent Accessibility

(2015) Aric G. Newton et al.   CLAYS AND CLAY MINERALS

Molecular Dynamics Simulations of NaCl Permeation in Bihydrated Montmorillonite Interlayer Nanopores

(2015) Ya-Wen Hsiao et al.   Journal of Physical Chemistry C

Molecular Simulation of Structure and Diffusion at Smectite–Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores

(2015) Jeffery A. Greathouse et al.   Journal of Physical Chemistry C

Swelling Properties of Montmorillonite and Beidellite Clay Minerals from Molecular Simulation: Comparison of Temperature, Interlayer Cation, and Charge Location Effects

(2015) Stephanie L. Teich-McGoldrick et al.   Journal of Physical Chemistry C

Stability of dioctahedral 2:1 phyllosilicate edge structures based on pyrophyllite models

(2015) Lasse P. Lavikainen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

(2014) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Hydration and Mobility of Interlayer Ions of (Nax, Cay)-Montmorillonite: A Molecular Dynamics Study

(2014) Lihu Zhang et al.   Journal of Physical Chemistry C

Structural Arrangements of Isomorphic Substitutions in Smectites: Molecular Simulation of the Swelling Properties, Interlayer Structure, and Dynamics of Hydrated Cs–Montmorillonite Revisited with New Clay Models

(2014) Brice F. Ngouana W. et al.   Journal of Physical Chemistry C

Mobility of Na and Cs on Montmorillonite Surface under Partially Saturated Conditions

(2013) Sergey V. Churakov   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Acidity of edge surface sites of montmorillonite and kaolinite

(2013) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Interaction of divalent cations with basal planes and edge surfaces of phyllosilicate minerals: Muscovite and talc

(2013) Lujie Yan et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Molecular Dynamics Simulations of Water and Sodium Diffusion in Smectite Interlayer Nanopores as a Function of Pore Size and Temperature

(2013) Michael Holmboe et al.   Journal of Physical Chemistry C

Zinc Adsorption on Clays Inferred from Atomistic Simulations and EXAFS Spectroscopy

(2012) Sergey V. Churakov et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Free energies of absorption of alkali ions onto beidellite and montmorillonite surfaces from constrained molecular dynamics simulations

(2012) James L. Suter et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Evaluating the adsorptive capacity of montmorillonitic and calcareous clays on the removal of several heavy metals in aqueous systems

(2011) Ali Sdiri et al.   CHEMICAL ENGINEERING JOURNAL

Atomic-scale structures of interfaces between phyllosilicate edges and water

(2011) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Experimental study of electrostatically stabilized colloidal particles: Colloidal stability and charge reversal

(2011) Christian Schneider et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions

(2011) Ian C. Bourg et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Ion-Specific Effects under Confinement: The Role of Interfacial Water

(2010) Dimitrios Argyris et al.   ACS Nano

Density functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates

(2010) J. Ortega-Castro et al.   AMERICAN MINERALOGIST

Connecting the Molecular Scale to the Continuum Scale for Diffusion Processes in Smectite-Rich Porous Media

(2010) Ian C. Bourg et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates

(2010) Jochen S. Hub et al.   Journal of Chemical Theory and Computation

Hydrated Cation Speciation at the Muscovite (001)−Water Interface

(2010) Sang Soo Lee et al.   LANGMUIR

Modelling Zn(II) sorption onto clayey sediments using a multi-site ion-exchange model

(2009) E. Tertre et al.   APPLIED GEOCHEMISTRY

Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution

(2009) Pierre Mignon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption of a few heavy metals on natural and modified kaolinite and montmorillonite: A review

(2008) Krishna Gopal Bhattacharyya et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Quest for ion–ion correlations in electric double layers and overcharging phenomena

(2008) J. Lyklema   ADVANCES IN COLLOID AND INTERFACE SCIENCE