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Molecular Dynamics Studies of Interfacial Water at the Alumina Surface

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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 dynamics simulations of α-alumina and γ-alumina surfaces

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High-resolution electron-energy-loss spectroscopy of isolated hydroxyl groups on α-Al2O3(0001)

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Hydroxylation of the surface of the corundum basal plane

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Ordered Interfacial Water Generated at Poly(ionic liquid) Membrane Surface Imparts Ultrafast Water Transport and Superoleophobicity

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Aqueous NaCl Solutions within Charged Carbon-Slit Pores: Partition Coefficients and Density Distributions from Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/jp203579sopenalex-snapshot

Density Functional/All-Electron Basis Set Slab Model Calculations of the Adsorption/Dissociation Mechanisms of Water on α-Al2O3(0001) Surface

inferred← citeshttps://doi.org/10.1021/jp2070166openalex-snapshot

Structural and Dynamic Properties of Water on the GaN Polar Surface

inferred← citeshttps://doi.org/10.1021/jp3000812openalex-snapshot

Ab Initio Molecular Dynamics Study of the AlOOH Boehmite/Water Interface: Role of Steps in Interfacial Grotthus Proton Transfers

inferred← citeshttps://doi.org/10.1021/jp300679vopenalex-snapshot

Molecular Structure and Dynamics in Thin Water Films at Metal Oxide Surfaces: Magnesium, Aluminum, and Silicon Oxide Surfaces

inferred← citeshttps://doi.org/10.1021/jp312238dopenalex-snapshot

Liquid Ethanol Simulated on Crystalline Alpha Alumina

inferred← citeshttps://doi.org/10.1021/jp312286gopenalex-snapshot

Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite

inferred← citeshttps://doi.org/10.1021/jp400370gopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/jp403450xopenalex-snapshot

Nanoconfined Electrolyte Solutions in Porous Hydrophilic Silica Membranes

inferred← citeshttps://doi.org/10.1021/jp4084647openalex-snapshot

Wetting Behavior of Water near Nonpolar Surfaces

inferred← citeshttps://doi.org/10.1021/jp4123002openalex-snapshot

Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

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/jp502916xopenalex-snapshot

Aqueous Dual-Tailed Surfactants Simulated on the Alumina Surface

inferred← citeshttps://doi.org/10.1021/jp509373dopenalex-snapshot

Dynamic Behavior of Interfacial Water on Mg(OH) 2 (001) Surface: A Molecular Dynamics Simulation Work

inferred← citeshttps://doi.org/10.1021/jp512780sopenalex-snapshot

Molecular Dynamics Simulations of Adsorption of Catechol and Related Phenolic Compounds to Alumina Surfaces

inferred← citeshttps://doi.org/10.1021/la401509yopenalex-snapshot

Specific Ion Effects at Two Single-Crystal Planes of Sapphire

inferred← citeshttps://doi.org/10.1021/la500149sopenalex-snapshot

Influence of Hydrogen Bonding on the Structure of the (001) Corundum–Water Interface. Density Functional Theory Calculations and Monte Carlo Simulations

inferred← citeshttps://doi.org/10.1021/la501177topenalex-snapshot

Preferential Adsorption from Liquid Water–Ethanol Mixtures in Alumina Pores

inferred← citeshttps://doi.org/10.1038/s41570-022-00418-1openalex-snapshot

Molecular-scale mechanisms of CO2 mineralization in nanoscale interfacial water films

inferred← citeshttps://doi.org/10.1038/s41598-017-09445-1openalex-snapshot

Confinement Effects on Carbon Dioxide Methanation: A Novel Mechanism for Abiotic Methane Formation

inferred← citeshttps://doi.org/10.1038/s41598-025-98853-9openalex-snapshot

Interfacial water engineering for enhanced pure water electrolysis

inferred← citeshttps://doi.org/10.1038/srep06249openalex-snapshot

Probing Hydrophilic Interface of Solid/Liquid-Water by Nanoultrasonics

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/c2cp42308aopenalex-snapshot

Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations

inferred← citeshttps://doi.org/10.1039/c3fd00096fopenalex-snapshot

Dynamics and vibrational spectroscopy of water at hydroxylated silica surfaces

inferred← citeshttps://doi.org/10.1039/c3sm53044bopenalex-snapshot

Comparison of the interfacial dynamics of water sandwiched between static and free-standing fully flexible graphene sheets

inferred← citeshttps://doi.org/10.1039/c4dt00504jopenalex-snapshot

The interaction of carboxylic acids with aluminium oxides: journeying from a basic understanding of alumina nanoparticles to water treatment for industrial and humanitarian applications

inferred← citeshttps://doi.org/10.1039/c7ra04766eopenalex-snapshot

Investigations on oil detachment from rough surfaces in an aqueous solution

inferred← citeshttps://doi.org/10.1039/c7ra09527aopenalex-snapshot

Formation of environmentally-persistent free radicals (EPFR) on α-Al 2 O 3 clusters

inferred← citeshttps://doi.org/10.1039/c8nr09602copenalex-snapshot

Enhancing water permeation through alumina membranes by changing from cylindrical to conical nanopores

inferred← citeshttps://doi.org/10.1039/d0cp01515fopenalex-snapshot

Influence of surface hydrophilicity and hydration on the rotational relaxation of supercooled water on graphene oxide surfaces

inferred← citeshttps://doi.org/10.1039/d0en00304bopenalex-snapshot

Curvature-induced hydrophobicity at imogolite–water interfaces

inferred← citeshttps://doi.org/10.1039/d0nr03130eopenalex-snapshot

Universal relation between the density and the viscosity of dispersions of nanoparticles and stabilized emulsions

inferred← citeshttps://doi.org/10.1039/d3nr02498aopenalex-snapshot

Three-dimensional ordering of water molecules reflecting hydroxyl groups on sapphire (001) and α-quartz (100) surfaces

inferred← citeshttps://doi.org/10.1039/d4cc01833hopenalex-snapshot

Physical adsorption of OH − causes anomalous charging at oxide–water interfaces

inferred← citeshttps://doi.org/10.1039/d5cp02430gopenalex-snapshot

Mechanisms underlying the freezing and melting behavior of water confined in silica nanopores as a function of pore size and pore filling

inferred← citeshttps://doi.org/10.1063/1.4959805openalex-snapshot

The impacts of surface polarity on the solubility of nanoparticle

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How to produce confidence intervals instead of confidence tricks: Representative sampling for molecular simulations of fluid self-diffusion under nanoscale confinement

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Computing contact angles for oil–water–rock systems via thermodynamic integration

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Investigation of dodecylammonium adsorption on mica, albite and quartz surfaces by QM/MM simulation

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/10.1080/00268976.2019.1696477openalex-snapshot

Effect of iron doping on the hydrophobicity of titanium dioxide film: experiment and simulation

inferred← citeshttps://doi.org/10.1080/08927022.2013.817672openalex-snapshot

Application of the interface potential approach to calculate the wetting properties of a water model system

inferred← citeshttps://doi.org/10.1088/0953-8984/25/30/305003openalex-snapshot

Comparison of select polarizable and non-polarizable water models in predicting solvation dynamics of water confined between MgO slabs

inferred← citeshttps://doi.org/10.1088/0953-8984/26/24/244106openalex-snapshot

The amorphous silica–liquid water interface studied byab initiomolecular dynamics (AIMD): local organization in global disorder

inferred← citeshttps://doi.org/10.1088/1361-648x/aa5f08openalex-snapshot

Thermal conductivity calculation of nano-suspensions using Green–Kubo relations with reduced artificial correlations

inferred← citeshttps://doi.org/10.1088/1361-648x/ab814fopenalex-snapshot

Dynamics of water trapped in transition metal oxide-graphene nano-confinement

inferred← citeshttps://doi.org/10.1088/1674-1056/28/6/068103openalex-snapshot

Fluorescence spectra of colloidal self-assembled CdSe nano-wire on substrate of porous Al2O3/Au nanoparticles*

inferred← citeshttps://doi.org/10.1088/1674-1056/ae12daopenalex-snapshot

Phase transition of interfacial water at low-dimensions

inferred← citeshttps://doi.org/10.1088/1742-5468/2013/06/p06009openalex-snapshot

Ice or water: thermal properties of monolayer water adsorbed on a substrate

inferred← citeshttps://doi.org/10.1093/nsr/nwaa166openalex-snapshot

Crystal face dependent intrinsic wettability of metal oxide surfaces

inferred← citeshttps://doi.org/10.1098/rsta.2015.0019openalex-snapshot

Factors governing the behaviour of aqueous methane in narrow pores

inferred← citeshttps://doi.org/10.1103/physreve.92.052130openalex-snapshot

Bulk and interfacial liquid water as a transient network

inferred← citeshttps://doi.org/10.1109/ted.2021.3092300openalex-snapshot

Permittivity Characterization of Dielectric Surfaces Using Nanofabricated In-Plane Capacitors

inferred← citeshttps://doi.org/10.1111/jace.12232openalex-snapshot

Elucidation of Viscosity Reduction Mechanism of Nano Alumina Suspensions with Fructose Addition by DSC

inferred← citeshttps://doi.org/10.1142/s2010135x22450035openalex-snapshot

Self-healing effect based on electrolyte/dielectric co-existence characteristic of sol-gel-derived aluminum oxide thin film

inferred← citeshttps://doi.org/10.1260/0263-6174.29.3.211openalex-snapshot

From Interfacial Water to Macroscopic Observables: A Review

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Molecular simulation in surface hydration of clay minerals: a review of theory and applications

inferred← citeshttps://doi.org/10.21203/rs.3.rs-180243/v1openalex-snapshot

Effect of Hydrophobic Silicon Substrate on the Ice Formation at Different Temperatures

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Hydrocarbon Behavior at Nanoscale Interfaces

inferred← citeshttps://doi.org/10.31274/etd-180810-3609openalex-snapshot

Rheological behavior of oxide nanopowder suspensions

inferred← citeshttps://doi.org/10.3390/cryst13020263openalex-snapshot

Ordered/Disordered Structures of Water at Solid/Liquid Interfaces

inferred← citeshttps://doi.org/10.3390/membranes12020220openalex-snapshot

Dielectric Properties of Aqueous Electrolyte Solutions Confined in Silica Nanopore: Molecular Simulation vs. Continuum-Based Models

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

Surface charge characterization of gibbsite nanoparticles

inferred← citeshttps://doi.org/10.5194/acp-17-10733-2017openalex-snapshot

Direct molecular-level characterization of different heterogeneous freezing modes on mica – Part 1

inferred← citeshttps://doi.org/10.70675/1e14d91dz1746z4314z8c3fz4e338546ed91openalex-snapshot

Investigation of thermal and mechanical behavior of ultra-thin liquids at GHz frequencies

inferred← citeshttps://doi.org/10.70675/92499de4zea41z4579zb162z61907c913790openalex-snapshot

Modélisation moléculaire de l'hydratation, de la structure, et de la mobilité des ions et de l'eau dans l'espace interfoliaire et à la surface d'une argile smectitique

inferred← citeshttps://doi.org/10.70675/a120e314zd315z4f69zbdc4z1a549d45bb9copenalex-snapshot

Dérivés de la biomasse en catalyse hétérogène : adsorption, réactivité et support depuis les premiers principes

inferred← citeshttps://doi.org/10.70675/cad21fd8zb040z40e4zbcc2zb20d209217bcopenalex-snapshot

Diffusion de l'argon dans les micas : calibration empirique et simulations atomistiques

inferred← citeshttps://doi.org/10.7567/1347-4065/ab0da4openalex-snapshot

Prediction of the infrared spectrum of water on graphene substrate using hybrid classical/quantum simulation

inferred← citeshttps://doi.org/10.7567/jjap.57.035102openalex-snapshot

Structure of water clusters on graphene: A classical molecular dynamics approach

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