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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

https://doi.org/10.1021/acs.jpcc.7b05362

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inferred← citeshttps://doi.org/10.1016/j.colsurfa.2026.140090openalex-snapshot

Ion cluster-mediated uranyl immobilization at mineral-organic interfaces: Dynamic competition, synergistic trapping, and ratio control

inferred← citeshttps://doi.org/10.1016/j.colsurfa.2026.141756openalex-snapshot

Water confined in heterogeneous clay–quartz pores: Structure and dynamics from atomistic simulations

inferred← citeshttps://doi.org/10.1016/j.commatsci.2024.113554openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.compgeo.2025.107419openalex-snapshot

Mechanical behavior and mechanisms behind PVA modified expansive soil

inferred← citeshttps://doi.org/10.1016/j.fluid.2019.112355openalex-snapshot

Molecular dynamics of aqueous salt solutions in clay nanopores under the thermodynamic conditions of hydraulic fracturing: Interplay between solution structure and molecular diffusion

inferred← citeshttps://doi.org/10.1016/j.fuel.2022.125842openalex-snapshot

Molecular dynamics simulation of model asphaltenes between surfaces of varying polarity

inferred← citeshttps://doi.org/10.1016/j.gca.2019.01.010openalex-snapshot

An atomic-scale understanding of the initial stage of nucleation of heavy metal cations on clay edges

inferred← citeshttps://doi.org/10.1016/j.gca.2019.12.022openalex-snapshot

A combined first principles and classical molecular dynamics study of clay-soil organic matters (SOMs) interactions

inferred← citeshttps://doi.org/10.1016/j.gca.2020.04.034openalex-snapshot

Classical mechanical simulations of layer- and tunnel-structured manganese oxide minerals

inferred← citeshttps://doi.org/10.1016/j.gca.2020.11.016openalex-snapshot

Molecular dynamics study of confined water in the periclase-brucite system under conditions of reaction-induced fracturing

inferred← citeshttps://doi.org/10.1016/j.ijft.2021.100114openalex-snapshot

A Refined Molecular Dynamics Approach to Predict the Thermophysical Properties of Positively Charged Alumina Nanoparticles Suspended in Water

inferred← citeshttps://doi.org/10.1016/j.ijheatmasstransfer.2021.121981openalex-snapshot

A molecular dynamics investigation on the effects of electrostatic forces on nanoscale thin film evaporation

inferred← citeshttps://doi.org/10.1016/j.jallcom.2022.166640openalex-snapshot

The morphology and doping effects for ice adhesion on alumina surface

inferred← citeshttps://doi.org/10.1016/j.jcis.2019.08.028openalex-snapshot

Hydrogen bonding and molecular orientations across thin water films on sapphire

inferred← citeshttps://doi.org/10.1016/j.jcis.2021.05.016openalex-snapshot

Molecular-level understanding of gibbsite particle aggregation in water

inferred← citeshttps://doi.org/10.1016/j.jcis.2024.04.037openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.jhazmat.2021.125976openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.jhazmat.2022.129250openalex-snapshot

Toward a mechanistic understanding of cesium adsorption to todorokite: A molecular dynamics simulation study

inferred← citeshttps://doi.org/10.1016/j.jma.2022.12.009openalex-snapshot

Effect of nano-CaO particle on the microstructure, mechanical properties and corrosion behavior of lean Mg-1Zn alloy

inferred← citeshttps://doi.org/10.1016/j.matdes.2024.112648openalex-snapshot

Coaxially printed biomimetic BSPC with high strength and toughness

inferred← citeshttps://doi.org/10.1016/j.micromeso.2021.111406openalex-snapshot

Clinoptilolite/electrolyte interface probed by a classical molecular dynamics simulations and batch adsorption experiments

inferred← citeshttps://doi.org/10.1016/j.mineng.2020.106741openalex-snapshot

Polyacrylamide adsorption on (1 0 1) quartz surfaces in saltwater for a range of pH values by molecular dynamics simulations

inferred← citeshttps://doi.org/10.1016/j.mineng.2021.107280openalex-snapshot

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inferred← citeshttps://doi.org/10.1016/j.mineng.2022.107750openalex-snapshot

Polymer affinity with quartz (1 0 1) surface in saline solutions: A molecular dynamics study

inferred← citeshttps://doi.org/10.1016/j.mineng.2023.108004openalex-snapshot

Molecular dynamics study of the effect of temperature on the flotation behavior of sodium oleate on the surface of diaspore

inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129705openalex-snapshot

Tuning aromatic hydrocarbon adsorption on clay surface: A molecular dynamics investigation of Na+, Mg2+, and Ca2+ efficacy

inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135639openalex-snapshot

New detail insight into Halloysite structure: Mechanism behind nanotubular morphology described by density functional theory and molecular dynamics supported by experiments

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/10.1017/9781108677950.012openalex-snapshot

The Influence of Nanoporosity on the Behavior of Carbon-Bearing Fluids

inferred← citeshttps://doi.org/10.1017/cmn.2026.10031openalex-snapshot

Hydration structure and energetics of iron-exchanged montmorillonite

inferred← citeshttps://doi.org/10.1021/acs.est.2c01054openalex-snapshot

Adsorption, Structure, and Dynamics of Short- and Long-Chain PFAS Molecules in Kaolinite: Molecular-Level Insights

inferred← citeshttps://doi.org/10.1021/acs.est.3c06595openalex-snapshot

Effect of Adsorbed Carboxylates on the Dissolution of Boehmite Nanoplates in Highly Alkaline Solutions

inferred← citeshttps://doi.org/10.1021/acs.est.5c01046openalex-snapshot

Adsorption and Dynamic Characteristics of PFAS Mixtures with Kaolinite: Molecular Insights into the Impact of Chain Length and Functional Group

inferred← citeshttps://doi.org/10.1021/acs.est.9b04393openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c03892openalex-snapshot

Kinetics of Oriented Attachment of Mica Crystals

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02160openalex-snapshot

Large-Scale Calculation of Vibrational Sum Frequency Generation Spectra of Aqueous Interfaces

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c08797openalex-snapshot

Enhanced Adsorption of Anionic Polymer on Montmorillonite by Divalent Cations and the Effect of Salinity

inferred← citeshttps://doi.org/10.1021/acs.jpca.8b09140openalex-snapshot

Surface Speciation of Brucite Dissolution in Aqueous Mineral Carbonation: Insights from Density-Functional Theory Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c03576openalex-snapshot

Phase-Sensitive Vibrational SFG Spectra from Simple Classical Force Field Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c06729openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c09517openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c04600openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c05995openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c01306openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c08157openalex-snapshot

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inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c03422openalex-snapshot

Evolution Process of Ferroan Brucite under Humid Conditions with CO2 and O2

inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c07838openalex-snapshot

Structural and Spectroscopic Properties of Butanediol-Modified Boehmite Materials

inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c01196openalex-snapshot

A Computational Approach to the Analysis of the Initial Steps of Dehydration in Aluminum (Oxy)hydroxides

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b06825openalex-snapshot

Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b00514openalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b02975openalex-snapshot

Preferential Adsorption in Mixed Electrolytes Confined by Charged Amorphous Silica

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b05339openalex-snapshot

Ab Initio Calculations of Partial Charges at Kaolinite Edge Sites and Molecular Dynamics Simulations of Cation Adsorption in Saline Solutions at and above the pH of Zero Charge

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b10051openalex-snapshot

Role of Cations in the Methane/Carbon Dioxide Partitioning in Nano- and Mesopores of Illite Using Constant Reservoir Composition Molecular Dynamics Simulation

inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b10074openalex-snapshot

Structure of the Interface between Lithium-Rich Spodumene and Saltwater by Density Functional Theory Calculations and Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c02511openalex-snapshot

Atomistic Mismatch Defines Energy–Structure Relationships during Oriented Attachment of Nanoparticles

inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b01565openalex-snapshot

Revealing Transition States during the Hydration of Clay Minerals

inferred← citeshttps://doi.org/10.1021/acs.langmuir.1c02077openalex-snapshot

Correlation between Electrostatic and Hydration Forces on Silica and Gibbsite Surfaces: An Atomic Force Microscopy Study

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.3c02421openalex-snapshot

Molecular Insights into the Salinity Effects on Movability of Oil–Brine in Shale Nanopore-Throat Systems

inferred← citeshttps://doi.org/10.1021/acs.langmuir.3c03532openalex-snapshot

Molecular Mechanisms of Sorbed Ion Effects during Boehmite Particle Aggregation

inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c00966openalex-snapshot

Unveiling the Structure and Dynamics of Water Confined in Colloidal Boehmite Suspensions

inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c02040openalex-snapshot

Understanding the Modification Process of Montmorillonite by Cetyltrimethylammonium via Molecular Dynamics Simulation: Insights into Structure Evolution and Thermodynamic Mechanism

inferred← citeshttps://doi.org/10.1021/acs.langmuir.8b00680openalex-snapshot

Enhanced Ion Adsorption on Mineral Nanoparticles

inferred← citeshttps://doi.org/10.1021/acs.langmuir.8b01115openalex-snapshot

Structure and Dynamics of Water Confined in Imogolite Nanotubes

inferred← citeshttps://doi.org/10.1021/acsanm.1c00247openalex-snapshot

Molecular Dynamics Simulations of Wettability, Thermal Transport, and Interfacial Liquid Structuring at the Nanoscale in Polar Solid–Liquid Interfaces

inferred← citeshttps://doi.org/10.1021/acsomega.1c04384openalex-snapshot

Clay Swelling: Role of Cations in Stabilizing/Destabilizing Mechanisms

inferred← citeshttps://doi.org/10.1021/acsomega.6c04678openalex-snapshot

Registry-Dependent Hydration in Layered Mineral Slit Pores: Insights from Molecular Simulations of Gibbsite and Muscovite

inferred← citeshttps://doi.org/10.1038/s41467-023-39235-5openalex-snapshot

Multi-layered cement-hydrogel composite with high toughness, low thermal conductivity, and self-healing capability

inferred← citeshttps://doi.org/10.1038/s41467-025-62737-3openalex-snapshot

Interaction-driven giant electrostatic modulation of ion permeation in atomically small capillaries

inferred← citeshttps://doi.org/10.1038/s41467-025-64852-7openalex-snapshot

Mesocrystal growth through oriented sliding and attachment of nanoplates

inferred← citeshttps://doi.org/10.1038/s41563-025-02467-5openalex-snapshot

How charge frustration causes ion ordering and microphase separation at surfaces

inferred← citeshttps://doi.org/10.1038/s41598-017-15639-4openalex-snapshot

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

inferred← citeshttps://doi.org/10.1038/s41598-025-23429-6openalex-snapshot

Novel nickel-functionalized glycoboehmite materials for iodide and arsenate capture

inferred← citeshttps://doi.org/10.1039/c8cs00321aopenalex-snapshot

Alumina: discriminative analysis using 3D correlation of solid-state NMR parameters

inferred← citeshttps://doi.org/10.1039/c9cc00164fopenalex-snapshot

Distinguishing between bulk and edge hydroxyl vibrational properties of 2 : 1 phyllosilicates via deuteration

inferred← citeshttps://doi.org/10.1039/c9cp00851aopenalex-snapshot

Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling

inferred← citeshttps://doi.org/10.1039/c9en00855aopenalex-snapshot

Interfacial reactions of Cu( ii ) adsorption and hydrolysis driven by nano-scale confinement

inferred← citeshttps://doi.org/10.1039/d1en00066gopenalex-snapshot

Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica

inferred← citeshttps://doi.org/10.1039/d2cp00534dopenalex-snapshot

pH dependent reactivity of boehmite surfaces from first principles molecular dynamics

inferred← citeshttps://doi.org/10.1039/d2cp01997copenalex-snapshot

Concentration dependent interfacial chemistry of the NaOH (aq) : gibbsite interface

inferred← citeshttps://doi.org/10.1039/d5cp01962aopenalex-snapshot

Counter ion dependent adsorption and diffusion of aqueous uranyl ions in slit pores of lizardite and kaolinite clays: a molecular dynamics simulation study

inferred← citeshttps://doi.org/10.1061/9780784484692.001openalex-snapshot

Modeling Cracks in Clay at the Nanoscale through Molecular Dynamics

inferred← citeshttps://doi.org/10.1061/jggefk.gteng-12317openalex-snapshot

All-Atomic Modeling of the Compaction of Montmorillonite Clays: Fabric Evolution and Energy Conversion

inferred← citeshttps://doi.org/10.1063/5.0152361openalex-snapshot

A fully quantum-mechanical treatment for kaolinite

inferred← citeshttps://doi.org/10.1063/5.0194486openalex-snapshot

Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling

inferred← citeshttps://doi.org/10.1080/08927022.2025.2598392openalex-snapshot

Transferability and expansion of the clayNN model

inferred← citeshttps://doi.org/10.1126/sciadv.aaz9708openalex-snapshot

Direct observation of anisotropic growth of water films on minerals driven by defects and surface tension

inferred← citeshttps://doi.org/10.2138/am-2021-7835openalex-snapshot

Interfacial structures and acidity constants of goethite from first-principles Molecular Dynamics simulations

inferred← citeshttps://doi.org/10.2139/ssrn.5779160openalex-snapshot

Molecular Design of Ice-Repellent Aluminum Surfaces: Optimal Modifier Coverage and Alignment via Multiscale Modeling

inferred← citeshttps://doi.org/10.21809/rilemtechlett.2022.175openalex-snapshot

Molecular modelling of cementitious materials: current progress and benefits

inferred← citeshttps://doi.org/10.32920/ryerson.14663139openalex-snapshot

Enhanced Molecular Dynamics Approach for Thermal Transport Phenomena in Complex Systems

inferred← citeshttps://doi.org/10.32920/ryerson.14663139.v1openalex-snapshot

Enhanced Molecular Dynamics Approach for Thermal Transport Phenomena in Complex Systems

inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-73q1mopenalex-snapshot

The Structure and Dynamics of the NaOH(aq):Gibbsite Interface

inferred← citeshttps://doi.org/10.3390/cryst10111051openalex-snapshot

Termination Effects in Aluminosilicate and Aluminogermanate Imogolite Nanotubes: A Density Functional Theory Study

inferred← citeshttps://doi.org/10.3390/life8040059openalex-snapshot

How do Nucleotides Adsorb Onto Clays?

inferred← citeshttps://doi.org/10.3390/ma16145026openalex-snapshot

Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study

inferred← citeshttps://doi.org/10.3390/met11060987openalex-snapshot

Polyacrylic Acid to Improve Flotation Tailings Management: Understanding the Chemical Interactions through Molecular Dynamics

inferred← citeshttps://doi.org/10.3390/min11010012openalex-snapshot

Complexation of Alkali and Alkaline-Earth Metal Cations at Spodumene-Saltwater Interfaces by Molecular Simulation: Impact on Oleate Adsorption

inferred← citeshttps://doi.org/10.3390/min13030408openalex-snapshot

Equation of State, Compressibility, and Vibrational Properties of Brucite over Wide Pressure and Temperature Ranges: Atomistic Computer Simulations with the Modified ClayFF Classical Force Field

inferred← citeshttps://doi.org/10.3390/min13081018openalex-snapshot

Structure and Properties of Water in a New Model of the 10-Å Phase: Classical and Ab Initio Atomistic Computational Modeling

inferred← citeshttps://doi.org/10.3390/molecules28083629openalex-snapshot

Experimental and Simulation Studies on Hematite Interaction with Na-Metasilicate Pentahydrate

inferred← citeshttps://doi.org/10.3390/polym17020227openalex-snapshot

Molecular Dynamics Study of Polyacrylamide and Polysaccharide-Derived Flocculants Adsorption on Mg(OH)2 Surfaces at pH 11

inferred← citeshttps://doi.org/10.3990/1.9789036550710openalex-snapshot

Surface charge characterization of gibbsite nanoparticles

inferred← citeshttps://doi.org/10.70675/4bd2f5a0zeb5ez4286zb8dfz2bbddde1f818openalex-snapshot

Imogolite nanotubes : order-disorder transition and dynamics of nanoconfined water

inferred← citeshttps://doi.org/10.70675/8dc7e237zbc56z4e60z96a8z30869c046384openalex-snapshot

Molecular modeling of hydrogen gas adsorption in hydrated clay environments in the context of geological disposal of radioactive waste

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