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Structure and dynamics of water at a clay surface from molecular dynamics simulation

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Molecular Simulation of Interlayer Structure and Dynamics in 12.4 Å Cs-Smectite Hydrates

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

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Molecular dynamics modeling of the structure, dynamics and energetics of mineral–water interfaces: Application to cement materials

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Diffusion of water in clays – microscopic simulation and neutron scattering

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Na/Cs montmorillonite: temperature activation of diffusion by simulation

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Separation of components of a 1H NMR composite signal by nutation experiments under low amplitude radio-frequency fields. Application to the water signal in clays

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Molecular modeling of water structure in nano-pores between brucite (001) surfaces

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Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study

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Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics

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Interfacial structure of water on Ru(0 0 1) investigated by vibrational spectroscopy

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Dynamics in hydrogen bonded liquids: water and alcohols

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A reappraisal of what we have learnt during three decades of computer simulations on water

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Water organisation at the solid–aqueous solution interface

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New Insights on the Distribution of Interlayer Water in Bi-Hydrated Smectite from X-ray Diffraction Profile Modeling of 00l Reflections

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Structure of water adsorbed on smectites

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Water Structure and Aqueous Uranyl(VI) Adsorption Equilibria onto External Surfaces of Beidellite, Montmorillonite, and Pyrophyllite: Results from Molecular Simulations

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Monte Carlo Molecular Modeling Studies of Hydrated Li-, Na-, and K-Smectites: Understanding the Role of Potassium as a Clay Swelling Inhibitor

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Membrane-Bound Water is Energetically Decoupled from Nearby Bulk Water: An Ultrafast Surface-Specific Investigation

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Ordering of Interfacial Water Molecules at the Charged Air/Water Interface Observed by Vibrational Sum Frequency Generation

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Simulations of Clay Mineral Swelling and Hydration: Dependence upon Interlayer Ion Size and Charge

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Microscopic Simulations of Interlayer Structure and Dynamics in Bihydrated Heteroionic Montmorillonites

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Why Clays Swell

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Hydration of a Synthetic Clay with Tetrahedral Charges: A Multidisciplinary Experimental and Numerical Study

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Diffusion of Water in Clays on the Microscopic Scale: Modeling and Experiment

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Molecular Simulations of the Pressure, Temperature, and Chemical Potential Dependencies of Clay Swelling

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Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C

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Probing the Interface of Microscopic Clay Particles in Aqueous Solution by Second Harmonic Generation

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Monte Carlo Simulation of Total Radial Distribution Functions for Interlayer Water in Li-, Na-, and K-Montmorillonite Hydrates

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Computer Simulation of Interlayer Molecular Structure in Sodium Montmorillonite Hydrates

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Mechanism of adsorption and desorption of water vapor by homoionic montmorillonite. 1. The sodium-exchanged form

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Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States

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Monte Carlo and Molecular Dynamics Simulations of Interfacial Structure in Lithium-Montmorillonite Hydrates

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Molecular Computer Simulations of the Swelling Properties and Interlayer Structure of Cesium Montmorillonite

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Hydrogen-bond kinetics in liquid water

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Molecular dynamics simulation of uranyl(vi) adsorption equilibria onto an external montmorillonite surface

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Pressure and temperature dependence of self-diffusion in water

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Quasielastic neutron scattering of two-dimensional water in a vermiculite clay

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Atomistic computer simulation of the clay–fluid interface in colloidal laponite

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Adsorption isotherms of water in Li–, Na–, and K–montmorillonite by molecular simulation

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A neutron spin-echo study of confined water

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Microscopic simulation of structure and dynamics of water and counterions in a monohydrated montmorillonite

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Free energy, energy, and entropy of swelling in Cs–, Na–, and Sr–montmorillonite clays

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Hydrogen bonding definitions and dynamics in liquid water

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A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field

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Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling

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Surface geochemistry of the clay minerals

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Temperature effect in a montmorillonite clay at low hydration—microscopic simulation

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Effect of Environment on Hydrogen Bond Dynamics in Liquid Water

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Icelike Water Monolayer Adsorbed on Mica at Room Temperature

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Vibrational Spectroscopy of Water at Liquid/Solid Interfaces: Crossing the Isoelectric Point of a Solid Surface

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Effects of Ion Atmosphere on Hydrogen-Bond Dynamics in Aqueous Electrolyte Solutions

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Hydrogen-Bond Dynamics near a Micellar Surface: Origin of the Universal Slow Relaxation at Complex Aqueous Interfaces

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Ultrafast Vibrational Energy Transfer between Surface and Bulk Water at the Air-Water Interface

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A Molecular Jump Mechanism of Water Reorientation

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Molecular dynamics modelling of hydrated mineral interlayers and surfaces: structure and dynamics

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Computer Calculation of Water-Clay Interactions Using Atomic Pair Potentials

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Diffusion of Water in Li-Montmorillonite Studied by Quasielastic Neutron Scattering

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Infrared Spectroscopic Study of Adsorbed Water on Reduced-Charge Na/Li-Montmorillonites

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Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 1. Methodology

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Mechanism of Adsorption and Desorption of Water Vapor by Homoionic Montmorillonites: 2. The Li + , Na + , K + , Rb + and Cs + -Exchanged Forms

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Mechanism of Adsorption and Desorption of Water Vapor by Homoionic Montmorillonite: 3. The Mg2+, Ca2+, Sr2+ and Ba2+ Exchanged Forms

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Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Assessing Numerical Approaches for the Analysis of 1 H Nuclear Magnetic Relaxation Dispersion Profiles in Clay Suspensions

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Molecular dynamics study of water and ions transport in nano-pore of layered structure: A case study of tobermorite

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Density-dependent phase transition in nano-confinement water using molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.molliq.2020.114085openalex-snapshot

A coarse-grained water model for mesoscale simulation of clay-water interaction

inferred← citeshttps://doi.org/10.1016/j.mtphys.2024.101504openalex-snapshot

Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions

inferred← citeshttps://doi.org/10.1016/j.polymer.2022.125380openalex-snapshot

Hydrogen bond induced solvent ordering in aqueous poly (sodium p-styrenesulfonate)

inferred← citeshttps://doi.org/10.1021/acs.chemrev.5c00617openalex-snapshot

Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions

inferred← citeshttps://doi.org/10.1021/acs.energyfuels.2c01189openalex-snapshot

Hydrogen Diffusion in Clay Slit: Implications for the Geological Storage

inferred← citeshttps://doi.org/10.1021/acs.energyfuels.3c02471openalex-snapshot

Correlation between Contact Angle and Water Film Energetics in Carbon Dioxide–Water–Clay Mineral Interfacial Systems: A Molecular Dynamics Study

inferred← citeshttps://doi.org/10.1021/acs.iecr.2c03903openalex-snapshot

Molecular Simulation Study of Montmorillonite in Contact with Ethanol

inferred← citeshttps://doi.org/10.1021/acs.iecr.8b05125openalex-snapshot

Molecular Simulation Study of Montmorillonite in Contact with Water

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00342openalex-snapshot

Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation

inferred← citeshttps://doi.org/10.1021/acs.jpca.8b07276openalex-snapshot

New Insights into the Cs Adsorption on Montmorillonite Clay from 133Cs Solid-State NMR and Density Functional Theory Calculations

inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c08603openalex-snapshot

How Far Is “Bulk Water” from Interfaces? Depends on the Nature of the Surface and What We Measure

inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c06491openalex-snapshot

Hydration Structures on γ-Alumina Surfaces With and Without Electrolytes Probed by Atomistic Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c01486openalex-snapshot

The Angular Localization Function (ALF): A Practical Tool to Measure Solvent Angular Order with Molecular Density Functional Theory

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c00190openalex-snapshot

Influence of Polarizability on the Prediction of the Electrical Double Layer Structure in a Clay Mesopore: A Molecular Dynamics Study

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c06554openalex-snapshot

Insights on the Structural and Dynamic Properties of Corundum–Water Interfaces from First-Principle Molecular Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c08637openalex-snapshot

Influence of Water Saturation Level on Electrical Double Layer Properties in a Clay Mineral Mesopore: A Molecular Dynamics Study

inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c02626openalex-snapshot

Structure of Water Adsorbed on Nanocrystalline Calcium Silicate Hydrate Determined from Neutron Scattering and Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c00693openalex-snapshot

Structure and Dynamics of Aqueous Electrolytes at Quartz (001) and (101) Surfaces

inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b03314openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b10181openalex-snapshot

Classical Polarizable Force Field for Clays: Pyrophyllite and Talc

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b01016openalex-snapshot

Structure, Energetics, and Dynamics of Cs+ and H2O in Hectorite: Molecular Dynamics Simulations with an Unconstrained Substrate Surface

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b01819openalex-snapshot

Electrolytes at the Hydroxylated (0001) α-Quartz/Water Interface: Location and Structural Effects on Interfacial Silanols by DFT-Based MD

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b05657openalex-snapshot

Cation Migration and Structural Deformations upon Dehydration of Nickel-Exchanged NaY Zeolite: A Combined Neutron Diffraction and Monte Carlo Study

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c02088openalex-snapshot

Quantifying the Molecular Orientation and Distribution of Water Populations in Smectites: A Self-Consistent Framework Combining Polarized ATR-FTIR, XRD, and Molecular Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b00270openalex-snapshot

Classical Polarizable Force Field To Study Dry Charged Clays and Zeolites

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b03229openalex-snapshot

Quantifying the Molecular-Scale Aqueous Response to the Mica Surface

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b05476openalex-snapshot

Defect-Induced Wetting Behavior on Solid Polar Surfaces with Small Charge Dipole Length

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b08479openalex-snapshot

Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b08836openalex-snapshot

Molecular Dynamics Simulations of Quartz (101)–Water and Corundum (001)–Water Interfaces: Effect of Surface Charge and Ions on Cation Adsorption, Water Orientation, and Surface Charge Reversal

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b01042openalex-snapshot

Stability of Tetrabutylphosphonium Beidellite Organoclay

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b04035openalex-snapshot

Quartz/Aqueous Electrolyte Solution Interface: Molecular Dynamic Simulation and Interfacial Potential Measurements

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b04259openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b06230openalex-snapshot

Classical Polarizable Force Field To Study Hydrated Charged Clays and Zeolites

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b09615openalex-snapshot

Salt-Induced Phase Separation of Water and Cyclohexane within a Kaolinite Nanopore: A Molecular Dynamics Study

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b03216openalex-snapshot

Predicting the Effects of Temperature on the Water Wettability of the Mg/MgO Surface through Atomistic Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b09019openalex-snapshot

Atomistic Insights into Hydrogen-Bonding-Driven Competitive Adsorption of Acetone–Chloroform Binary Mixtures

inferred← citeshttps://doi.org/10.1021/acs.langmuir.0c01412openalex-snapshot

Compression of Na–Montmorillonite Swelling Clay Interlayer Is Influenced by Fluid Polarity: A Steered Molecular Dynamics Study

inferred← citeshttps://doi.org/10.1021/acs.langmuir.1c00338openalex-snapshot

Effects of the Chemical and Structural Properties of Silane Monolayers on the Organization of Water Molecules and Ions at Interfaces, from Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/acs.langmuir.2c02233openalex-snapshot

A Coarse-Grained Interaction Model for Sodium Dominant Montmorillonite

inferred← citeshttps://doi.org/10.1021/acs.langmuir.2c02856openalex-snapshot

Liquid–Liquid Flow at Nanoscale: Slip and Hydrodynamic Boundary Conditions

inferred← citeshttps://doi.org/10.1021/acsearthspacechem.9b00236openalex-snapshot

Layer Charge Effects on Adsorption and Diffusion of Water and Ions in Interlayers and on External Surfaces of Montmorillonite

inferred← citeshttps://doi.org/10.1021/acsomega.0c03755openalex-snapshot

Does Expanding or Contracting MgO Lattice Really Help with Corrosion Resistance of Mg Surface: Insights from Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/acsomega.1c00826openalex-snapshot

Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface

inferred← citeshttps://doi.org/10.1021/es1031932openalex-snapshot

Water Dynamics in Hectorite Clays: Infuence of Temperature Studied by Coupling Neutron Spin Echo and Molecular Dynamics

inferred← citeshttps://doi.org/10.1021/es200211ropenalex-snapshot

Sorptive Characteristics of Organomontmorillonite toward Organic Compounds: A Combined LFERs and Molecular Dynamics Simulation Study

inferred← citeshttps://doi.org/10.1021/es2027696openalex-snapshot

Diffusion and Adsorption of Uranyl Carbonate Species in Nanosized Mineral Fractures

inferred← citeshttps://doi.org/10.1021/es401530nopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/ja107003aopenalex-snapshot

Glassy Nature of Water in an Ultraconfining Disordered Material: The Case of Calcium−Silicate−Hydrate

inferred← citeshttps://doi.org/10.1021/ja208687aopenalex-snapshot

Molecular Explanation for Why Talc Surfaces Can Be Both Hydrophilic and Hydrophobic

inferred← citeshttps://doi.org/10.1021/jp101979topenalex-snapshot

Non-Arrhenian Ionic dc Conductivity of Homoionic Alkali Exchanged Montmorillonites with Low Water Loadings

inferred← citeshttps://doi.org/10.1021/jp109244copenalex-snapshot

Molecular Dynamics Studies of Interfacial Water at the Alumina Surface

inferred← citeshttps://doi.org/10.1021/jp202147mopenalex-snapshot

Molecular Insight into the Adsorption and Diffusion of Water in the Versatile Hydrophilic/Hydrophobic Flexible MIL-53(Cr) MOF

inferred← citeshttps://doi.org/10.1021/jp204772copenalex-snapshot

Hydrodynamics in Clay Nanopores

inferred← citeshttps://doi.org/10.1021/jp2072815openalex-snapshot

Neutron Time-of-Flight Quantification of Water Desorption Isotherms of Montmorillonite

inferred← citeshttps://doi.org/10.1021/jp302520topenalex-snapshot

Dynamics of Water Confined in Clay Minerals

inferred← citeshttps://doi.org/10.1021/jp303963ropenalex-snapshot

Interlayer Cation–Water Thermodynamics and Dynamics in Homoionic Alkali and Alkaline-Earth Exchanged Montmorillonites with Low Water Loadings

inferred← citeshttps://doi.org/10.1021/jp3092336openalex-snapshot

How Electrostatics Influences Hydrodynamic Boundary Conditions: Poiseuille and Electro-osmostic Flows in Clay Nanopores.

inferred← citeshttps://doi.org/10.1021/jp403501hopenalex-snapshot

Anisotropy of Water Dynamics in Clays: Insights from Molecular Simulations for Experimental QENS Analysis

inferred← citeshttps://doi.org/10.1021/jp408884gopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/jp410173topenalex-snapshot

Atomistic Modeling of the Sorption Free Energy of Dioxins at Clay–Water Interfaces

inferred← citeshttps://doi.org/10.1021/jp500221wopenalex-snapshot

Molecular Dynamics Simulations of Turbostratic Dry and Hydrated Montmorillonite with Intercalated Carbon Dioxide

inferred← citeshttps://doi.org/10.1021/jp500538zopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/jp512257zopenalex-snapshot

Understanding the Swelling Behavior of Modified Nanoclay Filler Particles in Water and Ethanol

inferred← citeshttps://doi.org/10.1021/jp512986dopenalex-snapshot

Diffusion of Interlayer Cations in Swelling Clays as a Function of Water Content: Case of Montmorillonites Saturated with Alkali Cations

inferred← citeshttps://doi.org/10.1021/jp811383yopenalex-snapshot

Adsorption of Low-Molecular-Weight Molecules on a Dry Clay Surface: An Ab Initio Study

inferred← citeshttps://doi.org/10.1021/jp901162sopenalex-snapshot

Water Adsorption at a Sodium Smectite Clay Surface: an Ab Initio Study of the First Stage

inferred← citeshttps://doi.org/10.1021/jp907405hopenalex-snapshot

Water Structure at Solid Surfaces of Varying Hydrophobicity

inferred← citeshttps://doi.org/10.1021/jp907784kopenalex-snapshot

Heterogeneous Ultrathin Films of Poly(vinyl alcohol)/Layered Double Hydroxide and Montmorillonite Nanosheets via Layer-by-Layer Assembly

inferred← citeshttps://doi.org/10.1021/la202493zopenalex-snapshot

Aggregation of Alkyltrimethylammonium Ions at the Cleaved Muscovite Mica–Water Interface: A Monte Carlo Study

inferred← citeshttps://doi.org/10.1021/la2036086openalex-snapshot

Aqueous NaCl and CsCl Solutions Confined in Crystalline Slit-Shaped Silica Nanopores of Varying Degree of Protonation

inferred← citeshttps://doi.org/10.1021/la302658copenalex-snapshot

Monte Carlo Study of the Adsorption and Aggregation of Alkyltrimethylammonium Chloride on the Montmorillonite–Water Interface

inferred← citeshttps://doi.org/10.1021/la302997gopenalex-snapshot

Nanoscale Elastic Properties of Montmorillonite upon Water Adsorption

inferred← citeshttps://doi.org/10.1021/la5011055openalex-snapshot

Structure of Water at Charged Interfaces: A Molecular Dynamics Study

inferred← citeshttps://doi.org/10.1021/la503158popenalex-snapshot

Surface Energetics of the Hydroxyapatite Nanocrystal–Water Interface: A Molecular Dynamics Study

inferred← citeshttps://doi.org/10.1021/nn100251gopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1029/2011gl047918openalex-snapshot

Cohesive strength of clay-rich sediment

inferred← citeshttps://doi.org/10.1029/2018rg000597openalex-snapshot

What Is the Range of Soil Water Density? Critical Reviews With a Unified Model

inferred← citeshttps://doi.org/10.1029/2024gc011678openalex-snapshot

Dependence of Simulated Fault Gouge Frictional Behavior on Mineral Surface Chemistry Quantified by Cation Exchange Capacity

inferred← citeshttps://doi.org/10.1038/nmat4172openalex-snapshot

Nanometre-scale evidence for interfacial dissolution–reprecipitation control of silicate glass corrosion

inferred← citeshttps://doi.org/10.1038/s41529-024-00444-yopenalex-snapshot

Formation and evolution of secondary phases and surface altered layers during borosilicate glass corrosion in pore water

inferred← citeshttps://doi.org/10.1039/b818055eopenalex-snapshot

Salt exclusion in charged porous media: a coarse-graining strategy in the case of montmorillonite clays

inferred← citeshttps://doi.org/10.1039/b903642copenalex-snapshot

Advances in atomistic simulations of mineral surfaces

inferred← citeshttps://doi.org/10.1039/b915689eopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1039/c1cp21916bopenalex-snapshot

Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength

inferred← citeshttps://doi.org/10.1039/c1ee01280kopenalex-snapshot

Rule based design of clay-swelling inhibitors

inferred← citeshttps://doi.org/10.1039/c2sm27474dopenalex-snapshot

Slow dynamics, hydration and heterogeneity in Laponite dispersions

inferred← citeshttps://doi.org/10.1039/c4qi00141aopenalex-snapshot

Effect of electrolyte concentration on uranium species adsorption: a molecular dynamics study

inferred← citeshttps://doi.org/10.1039/c5ra05998dopenalex-snapshot

Modelling the effects of surfactant loading level on the sorption of organic contaminants on organoclays

inferred← citeshttps://doi.org/10.1039/c6sm02543aopenalex-snapshot

Structure formation in nanocomposite hydrogels

inferred← citeshttps://doi.org/10.1039/c7cp06985eopenalex-snapshot

Influence of aluminates on the structure and dynamics of water and ions in the nanometer channel of calcium silicate hydrate (C–S–H) gel

inferred← citeshttps://doi.org/10.1039/c8cp00956bopenalex-snapshot

Electro-wetting of a nanoscale water droplet on a polar solid surface in electric fields

inferred← citeshttps://doi.org/10.1039/d0cp04955gopenalex-snapshot

Specific ion effects control the thermoelastic behavior of nanolayered materials: the case of crystalline alkali-silica reaction products

inferred← citeshttps://doi.org/10.1039/d4cp02692fopenalex-snapshot

Structure and mobility of rare earth ions in interlayer space of montmorillonite: a molecular dynamics study

inferred← citeshttps://doi.org/10.1063/1.4742854openalex-snapshot

Solvated calcium ions in charged silica nanopores

inferred← citeshttps://doi.org/10.1063/1.4758935openalex-snapshot

Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsite/water interface

inferred← citeshttps://doi.org/10.1063/1.4870932openalex-snapshot

Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets

inferred← citeshttps://doi.org/10.1063/1.4963682openalex-snapshot

Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations

inferred← citeshttps://doi.org/10.1063/1.4992001openalex-snapshot

Atomistic simulations of cation hydration in sodium and calcium montmorillonite nanopores

inferred← citeshttps://doi.org/10.1063/5.0139258openalex-snapshot

Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations

inferred← citeshttps://doi.org/10.1063/5.0220913openalex-snapshot

Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange

inferred← citeshttps://doi.org/10.1063/5.0293521openalex-snapshot

Ion transport in water film on silica and mica surfaces: Insights from microsecond molecular dynamics and logarithmic mean-force dynamics

inferred← citeshttps://doi.org/10.1063/5.0311238openalex-snapshot

Medium-range ordering of interfacial water at charged clay interfaces: From layering to network connectivity

inferred← citeshttps://doi.org/10.1080/00268976.2013.791731openalex-snapshot

Electrokinetics: insights from simulation on the microscopic scale

inferred← citeshttps://doi.org/10.1080/00268976.2013.861084openalex-snapshot

Water self-diffusion at the surface of silica glasses: effect of hydrophilic to hydrophobic transition

inferred← citeshttps://doi.org/10.1080/00268976.2014.885094openalex-snapshot

Pierre Turq, an inspirational scientist in charge and at interfaces

inferred← citeshttps://doi.org/10.1080/00268976.2014.899647openalex-snapshot

Hydration of clays at the molecular scale: the promising perspective of classical density functional theory

inferred← citeshttps://doi.org/10.1080/00268976.2014.907630openalex-snapshot

Molecular dynamics simulations of interlayer structure and mobility in hydrated Li-, Na- and K-montmorillonite clays

inferred← citeshttps://doi.org/10.1080/00268976.2016.1196833openalex-snapshot

The behaviour of water and sodium chloride solution confined into asbestos nanotube

inferred← citeshttps://doi.org/10.1080/00268976.2016.1237685openalex-snapshot

Interfacial water studies and their relevance for the energy sector

inferred← citeshttps://doi.org/10.1080/08927022.2017.1321754openalex-snapshot

Removal of arsenic ions using hexagonal boron nitride and graphene nanosheets: a molecular dynamics study

inferred← citeshttps://doi.org/10.1080/08927022.2020.1810685openalex-snapshot

Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

inferred← citeshttps://doi.org/10.1080/08927022.2026.2629970openalex-snapshot

C-S-H model evolution and its interface behaviour based on molecular dynamics method

inferred← citeshttps://doi.org/10.1080/14786430903559474openalex-snapshot

Anab initiomolecular dynamics study of hydronium complexation in Na-montmorillonite

inferred← citeshttps://doi.org/10.1088/0953-8984/22/28/284114openalex-snapshot

Molecular simulation of aqueous solutions at clay surfaces

inferred← citeshttps://doi.org/10.1088/0953-8984/22/31/315301openalex-snapshot

Electrolyte solution transport in electropolar nanotubes

inferred← citeshttps://doi.org/10.1088/0953-8984/26/28/284107openalex-snapshot

Structure of tetraalkylammonium ionic liquids in the interlayer of modified montmorillonite

inferred← citeshttps://doi.org/10.1088/1361-6633/abf085openalex-snapshot

Diffusion of confined fluids in microporous zeolites and clay materials

inferred← citeshttps://doi.org/10.1103/physreve.102.022129openalex-snapshot

Correlation function approach for diffusion in confined geometries

inferred← citeshttps://doi.org/10.1111/1365-2478.12503openalex-snapshot

How does water near clay mineral surfaces influence the rock physics of shales?

inferred← citeshttps://doi.org/10.1134/s1995078009090110openalex-snapshot

Molecular dynamics simulation of thermo-mechanical properties of montmorillonite crystal

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