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Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions

https://doi.org/10.1021/acs.jpcc.2c01306

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What this work says

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

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Fast Parallel Algorithms for Short-Range Molecular Dynamics

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Mesoscale simulation of clay aggregate formation and mechanical properties

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Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

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Surface charge heterogeneity of kaolinite in aqueous suspension in comparison with montmorillonite

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Atomic-scale structures of interfaces between phyllosilicate edges and water

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Absolute acidity of clay edge sites from ab-initio simulations

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Acidity of edge surface sites of montmorillonite and kaolinite

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

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Characterization of the surface charge distribution on kaolinite particles using high resolution atomic force microscopy

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Surface force measurements at the basal planes of ordered kaolinite particles

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Particle interactions in kaolinite suspensions and corresponding aggregate structures

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Surface force measurements at kaolinite edge surfaces using atomic force microscopy

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Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water

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Molecular-level understanding of gibbsite particle aggregation in water

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Simulation of cluster formation from kaolinite suspensions

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Water on the hydroxylated (001) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer

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The kaolinite (001) polar basal plane

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Water at Interfaces

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Surface Wettability of Basal Surfaces of Clay Minerals: Insights from Molecular Dynamics Simulation

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Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces

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Molecular Dynamics Modeling of Kaolinite Particle Associations

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Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces

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Configuration, Anion-Specific Effects, Diffusion, and Impact on Counterions for Adsorption of Salt Anions at the Interfaces of Clay Minerals

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Toward Accurate Adsorption Energetics on Clay Surfaces

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Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms

inferredcites →https://doi.org/10.1021/acs.jpcc.8b03552openalex-snapshot

Molecular Dynamics Simulation of Water-Based Fracturing Fluids in Kaolinite Slit Pores

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Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms

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

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Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy

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Enhanced Ion Adsorption on Mineral Nanoparticles

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Ion-Specific and pH-Dependent Hydration of Mica–Electrolyte Interfaces

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The missing term in effective pair potentials

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Conformational Flexibility of o-Phosphorylcholine and o-Phosphorylethanolamine: A Molecular Dynamics Study of Solvation Effects

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Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field

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Molecular Dynamics Modeling of Ion Adsorption to the Basal Surfaces of Kaolinite

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Hydration Structure at the α-Al2O3 (0001) Surface: Insights from Experimental Atomic Force Spectroscopic Data and Atomistic Molecular Dynamics Simulations

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Fluidity of Water Confined Down to Subnanometer Films

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Charging Behavior of the Gibbsite Basal (001) Surface in NaCl Solution Investigated by AFM Colloidal Probe Technique

inferredcites →https://doi.org/10.1021/la200428ropenalex-snapshot

Amphiphilic Silica Nanoparticles at the Decane−Water Interface: Insights from Atomistic Simulations

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Nanoscale Elastic Properties of Montmorillonite upon Water Adsorption

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From Repulsion to Attraction and Back to Repulsion: The Effect of NaCl, KCl, and CsCl on the Force between Silica Surfaces in Aqueous Solution

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Hydration Structure on Crystalline Silica Substrates

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Fluidity of water confined to subnanometre films

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Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering

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Direct observation of ionic structure at solid-liquid interfaces: a deep look into the Stern Layer

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Promoting the Adsorption of Metal Ions on Kaolinite by Defect Sites: A Molecular Dynamics Study

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Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations

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Molecular mechanisms responsible for hydrate anti-agglomerant performance

inferredcites →https://doi.org/10.1039/c9ra04269eopenalex-snapshot

The behaviour of water on the surface of kaolinite with an oscillating electric field

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A unified formulation of the constant temperature molecular dynamics methods

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Computer simulations of NaCl association in polarizable water

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

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Tables of the dynamic and kinematic viscosity of aqueous NaCl solutions in the temperature range 20–150 °C and the pressure range 0.1–35 MPa

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Macroscopic surface charges from microscopic simulations

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Using collective variables to drive molecular dynamics simulations

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Position-dependent diffusion coefficients and free energies from Bayesian analysis of equilibrium and replica molecular dynamics simulations

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Imaging the Condensation and Evaporation of Molecularly Thin Films of Water with Nanometer Resolution

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Aggregation of montmorillonite and organic matter in aqueous media containing artificial seawater

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Analysis and Implications of the Edge Structure of Dioctahedral Phyllosilicates

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Rietveld Refinement of the Kaolinite Structure at 1.5 K

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Macroscopic surface charges from microscopic simulations.

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Computer Simulation Using Particles

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Morphological characteristics of ordered kaolinite: Investigation using electron back-scattered diffraction

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

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Interparticle friction behaviors of kaolinite: Insights into macroscale friction from nanoscale

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

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Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions

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Upcoming Transformations in Integrated Energy/Chemicals Sectors: Some Challenges and Several Opportunities

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Roles of Hydrogen Bonds and Alignment in Oriented Attachment of Gibbsite Nanoparticles: Insights from Molecular Dynamics

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Molecular Density Fluctuations Control Solubility and Diffusion for Confined Aqueous Hydrogen

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Role of Solvents in Oriented Attachment of Ag Nanoparticles: Insights from Molecular Dynamics Simulations and Topological Analysis

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Wettability of Chemically Heterogeneous Clay Surfaces: Correlation between Surface Defects and Contact Angles as Revealed by Machine Learning

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Compositional Complexity in High-Entropy Oxides Optimizes Colloidal Stability and Pool Boiling Heat Transfer

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Particle-scale simulations of the compression and shearing of kaolin clay

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Exploring the linkage between mechanical behaviour and particle-scale interaction of kaolinite

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