Atomic scale mechanism of clay minerals dissolution revealed by ab initio simulations

Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations

(2020) Marek Szczerba et al.   APPLIED CLAY SCIENCE

Characterization of structural iron in smectites ― an ab initio based XAS study

(2019) Annamária Kéri et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Complexation of heavy metal cations on clay edges at elevated temperatures

(2018) Chi Zhang et al.   CHEMICAL GEOLOGY

Combined XAFS Spectroscopy and Ab Initio Study on the Characterization of Iron Incorporation by Montmorillonite

(2017) Annamária Kéri et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Thallium Adsorption onto Illite

(2017) Silvan Wick et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Dissolution of beidellite in acidic solutions: Ion exchange reactions and effect of crystal chemistry on smectite reactivity

(2016) Valentin Robin et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Kinetic Monte Carlo Approach To Study Carbonate Dissolution

(2016) Inna Kurganskaya et al.   Journal of Physical Chemistry C

pKa at Quartz/Electrolyte Interfaces

(2016) Morgane Pfeiffer-Laplaud et al.   Journal of Physical Chemistry Letters

Predicting the uptake of Cs, Co, Ni, Eu, Th and U on argillaceous rocks using sorption models for illite

(2015) Maria Marques Fernandes et al.   APPLIED GEOCHEMISTRY

Temperature dependence of interfacial structures and acidity of clay edge surfaces

(2015) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Fe(II) Uptake on Natural Montmorillonites. II. Surface Complexation Modeling

(2014) Daniela Soltermann et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

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

Modeling specific pH dependent sorption of divalent metals on montmorillonite surfaces. A review of pitfalls, recent achievements and current challenges

(2013) C. Tournassat et al.   AMERICAN JOURNAL OF SCIENCE

Competitive Fe(II)–Zn(II) Uptake on a Synthetic Montmorillonite

(2013) Daniela Soltermann et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

Experimental dissolution vs. transformation of micas under acidic soil conditions: Clues from boron isotopes

(2013) A. Voinot et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Water Release from Pyrophyllite during the Dehydroxylation Process Explored by Quantum Mechanical Simulations

(2013) Esther Molina-Montes et al.   Journal of Physical Chemistry C

First-Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass

(2013) Peter Zapol et al.   International Journal of Applied Glass Science

Zinc Adsorption on Clays Inferred from Atomistic Simulations and EXAFS Spectroscopy

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

Does the stepwave model predict mica dissolution kinetics?

(2012) Inna Kurganskaya et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

(2012) Daniel Tunega et al.   JOURNAL OF CHEMICAL PHYSICS

A New Hypothesis for the Dissolution Mechanism of Silicates

(2012) James D. Kubicki et al.   Journal of Physical Chemistry C

Uranyl adsorption on solvated edge surfaces of pyrophyllite: a DFT model study

(2012) Alena Kremleva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predictive sorption modelling of Ni(II), Co(II), Eu(IIII), Th(IV) and U(VI) on MX-80 bentonite and Opalinus Clay: A “bottom-up” approach

(2011) Michael H. Bradbury et al.   APPLIED CLAY SCIENCE

Dissolution kinetics of synthetic Na-smectite. An integrated experimental approach

(2011) Nicolas C.M. Marty et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Hydrodynamics in Clay Nanopores

(2011) Alexandru Boţan et al.   Journal of Physical Chemistry C

Aqueous Suspensions of Natural Swelling Clay Minerals. 1. Structure and Electrostatic Interactions

(2011) Erwan Paineau et al.   LANGMUIR

Aqueous Suspensions of Natural Swelling Clay Minerals. 2. Rheological Characterization

(2011) Erwan Paineau et al.   LANGMUIR

Exploring the Rehydroxylation Reaction of Pyrophyllite by Ab Initio Molecular Dynamics

(2010) Esther Molina-Montes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Acid−Base Properties of 2:1 Clays. I. Modeling the Role of Electrostatics

(2010) Maxime Delhorme et al.   LANGMUIR

Anab initiomolecular dynamics study of hydronium complexation in Na-montmorillonite

(2010) Sergey V. Churakov et al.   PHILOSOPHICAL MAGAZINE

Theoretical advances in the dissolution studies of mineral–water interfaces

(2010) Shikha Nangia et al.   THEORETICAL CHEMISTRY ACCOUNTS

On the driving force of cation exchange in clays: Insights from combined microcalorimetry experiments and molecular simulation

(2009) Benjamin Rotenberg et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Hydration sequence of swelling clays: Evolutions of specific surface area and hydration energy

(2009) Fabrice Salles et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Ab Initio Investigation of Dissolution Mechanisms in Aluminosilicate Minerals

(2009) Christin P. Morrow et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Role of Intrasurface Hydrogen Bonding on Silica Dissolution

(2009) Shikha Nangia et al.   Journal of Physical Chemistry C

Advanced Monte Carlo Approach To Study Evolution of Quartz Surface during the Dissolution Process

(2009) Shikha Nangia et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio study of dissolution and precipitation reactions from the edge, kink, and terrace sites of quartz as a function of pH

(2009) Shikha Nangia et al.   MOLECULAR PHYSICS

Smectite-Illite-Muscovite Transformations, Quartz Dissolution, and Silica Release in Shales

(2008) Peter C. van de Kamp   CLAYS AND CLAY MINERALS

Surface complexes of acetate on edge surfaces of 2:1 type phyllosilicate: Insights from density functional theory calculation

(2008) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

An experimental study of the dissolution mechanism and rates of muscovite

(2008) Eric H. Oelkers et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Sorption modelling on illite Part I: Titration measurements and the sorption of Ni, Co, Eu and Sn

(2008) M.H. Bradbury et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

‘Geo’chemical research: A key building block for nuclear waste disposal safety cases

(2008) Scott Altmann   JOURNAL OF CONTAMINANT HYDROLOGY

Reaction Rates and Dissolution Mechanisms of Quartz as a Function of pH†

(2008) Shikha Nangia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS