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RESEARCH PAPER · The Journal of Physical Chemistry B · 2006

Hydration, Swelling, Interlayer Structure, and Hydrogen Bonding in Organolayered Double Hydroxides: Insights from Molecular Dynamics Simulation of Citrate-Intercalated Hydrotalcite

P. Padma Kumar, Andrey G. Kalinichev, R. James Kirkpatrick

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Hydration, Swelling, Interlayer Structure, and Hydrogen Bonding in Organolayered Double Hydroxides: Insights from Molecular Dynamics Simulation of Citrate-Intercalated HydrotalciteOriginalExfoliating layered double hydroxides in formamide: a method to obtain positively charged nanosheets528In situ XRD and ATR-FTIR study on the molecular orientation of interlayer nitrate in Mg/Al-layered double hydroxides in water142Molecular Dynamics Modeling of the Structures and Binding Energies of α-Nickel Hydroxides and Nickel−Aluminum Layered Double Hydroxides Containing Various Interlayer Guest Anions94Molecular dynamics simulations of the interaction of citric acid with the hydroxyapatite (0001) and (011ˉ0) surfaces in an aqueous environment109Syntheses, crystal structures and thermal behaviors of three complexes with 4-acyl pyrazolone derivatives23Organic anions in layered double hydroxides: An experimental investigation of citrate hydrotalcite21Exfoliation of layered double hydroxides by an electrostatic repulsion in aqueous solution48Molecular Dynamics Simulation of the Energetics and Structure of Layered Double Hydroxides Intercalated with Carboxylic Acids84Interlayer structure and dynamics of alkylammonium-intercalated smectites with and without water: A molecular dynamics study73Molecular Dynamics Simulation of Thermomechanical Properties of Montmorillonite Crystal. 1. Isolated Clay Nanoplate58Molecular Modeling of the Structure and Dynamics of the Interlayer Species of ZnAlCl Layered Double Hydroxide20Synthesis, spectral investigation and thermal aspects of coordination polymeric chain assemblies of some transition metal ions with bis-pyrazolones26Theoretical study of the hexahydrated metal cations for the understanding of their template effects in the construction of layered double hydroxides74In Situ Polymerization of the 4-Vinylbenzenesulfonic Anion in Ni−Al−Layered Double Hydroxide and Its Molecular Dynamic Simulation36Carboxylate-intercalated layered double hydroxides aged under microwave–hydrothermal treatment39Topotactic intercalation of a bulky organic anion (thiacalix[4]arene) into LDH through an osmotic swelling/restoration reaction in formamide34Intercalation of Sulfonate into Layered Double Hydroxide: Comparison of Simulation with Experiment41A combined study based on experiment and molecular dynamics: perylene tetracarboxylate intercalated in a layered double hydroxide matrix54Computer simulation study of the materials properties of intercalated and exfoliated poly(ethylene)glycol clay nanocomposites62Determining materials properties of natural composites using molecular simulation23Materials properties of clay nanocomposites: onset of negative Poisson ratio in large-scale molecular dynamics simulation15Molecular dynamics insight into the cointercalation of hexadecyltrimethyl-ammonium and acetate ions into smectites51Molecular models and simulations of layered materials284Preferential Adsorption of Lower-Charge Glutamate Ions on Layered Double Hydroxides: An NMR Investigation26Theoretical Study on the Structural Properties and Relative Stability of M(II)−Al Layered Double Hydroxides Based on a Cluster Model54Proton Dynamics in Layered Double Hydroxides: A 1H T1 Relaxation and Line Width Investigation15Raman Scattering and Fourier Transform Infrared Spectroscopy of Me6Al2(OH)16Cl2·4H2O (Me = Mg, Ni, Zn, Co, and Mn) and Ca2Al(OH)6Cl·2H2O Hydrotalcites64First principles study of microscopic structures and layer-anion interactions in layered double hydroxides intercalated various univalent anions20Molecular dynamics simulation of thermo-mechanical properties of montmorillonite crystal15Coordination Polymeric Chain Assemblies of Some Metal Ions with BHQPP16Benzocarbazole anions intercalated layered double hydroxide and its tunable fluorescence33Thin film of coumarin-3-carboxylate and surfactant co-intercalated layered double hydroxide with polarized photoluminescence: a joint experimental and molecular dynamics study44Towards the design of new and improved drilling fluid additives using molecular dynamics simulations23Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids62Molecular dynamics simulation of anionic clays containing glutamic acid7DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple16Plane-Wave Density Functional Theory Study on the Structural and Energetic Properties of Cation-Disordered Mg−Al Layered Double Hydroxides53Homogeneous Precipitation by Formamide Hydrolysis: Synthesis, Reversible Hydration, and Aqueous Exfoliation of the Layered Double Hydroxide (LDH) of Ni and Al54Crystal chemistry of natural layered double hydroxides. I. Quintinite-2H-3c from the Kovdor alkaline massif, Kola peninsula, Russia41Molecular Dynamics Simulation of Interlayer Structure and Hydration Properties of Glycine Intercalated Layered Double Hydroxides0Tracking the Structural Dynamics of Hybrid Layered Double Hydroxides18Density Functional Theory Investigating Interlayer Structure and Ion-Exchange Properties of Mg/Al Layered Double Hydroxides1Synthesis and properties of A6B2(OH)16Cl2·4H2O (A = Mg, Ni, Zn, Co, Mn and B = Al, Fe) materials for environmental applications32A new method for preparation of nanoplates of Zn-Al layered double hydroxides15Molecular Modeling of Hydrotalcite Structure Intercalated with Transition Metal Oxide Anions: CrO42– and VO43–21Preparation and characterization of lactate-intercalated Co–Fe layered double hydroxides and exfoliated nanosheet film with low infrared emissivity50Syntheses, structure diversity and properties of complexes with 4-acyl pyrazolone salicylidene hydrazide derivatives14Influences of polyhydric alcohol co-solvents on the hydration and thermal stability of MgAl-LDH obtained via hydrothermal synthesis37Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite109Microstructure and process of intercalation of imidazolium ionic liquids into montmorillonite63Controlled Release Kinetics in Hydroxy Double Salts: Effect of Host Anion Structure6Modélisation 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 smectitique2Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale63Local environment and composition of magnesium gallium layered double hydroxides determined from solid-state 1H and 71Ga NMR spectroscopy16On the Use of the Linear Interaction Energy Method to Predict Affinities of Charged Aromatic Ammines to Naturally Occurring Clay Minerals0NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review40Molecular Simulation of Structure and Diffusion at Smectite–Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores109Supercritical Carbon Dioxide at Smectite Mineral–Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Investigation of CO2/H2O Mixtures Nanoconfined in Na-Montmorillonite50Inelastic Neutron Scattering and Molecular Simulation of the Dynamics of Interlayer Water in Smectite Clay Minerals54Insights into the behaviour of biomolecules on the early Earth: The concentration of aspartate by layered double hydroxide minerals27Molecular dynamics study on structure evolution of monocarboxylic acid intercalated layered double hydroxides21Free-standing α-Co(OH)2/graphene oxide thin films fabricated through delamination and reassembling of acetate anions intercalated α-Co(OH)2 and graphene oxide in water27Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study61Citric acid‐modified layered double hydroxides as a green reinforcing agent for improving thermal and mechanical properties of poly(vinyl alcohol)‐based nanocomposite films26Surfactant adsorption to soil components and soils146Cadmium–Aluminum Layered Double Hydroxide Microspheres for Photocatalytic CO2 Reduction39Intercalation of Ethylene Glycol in Smectites: Several Molecular Simulation Models Verified by X-Ray Diffraction Data45Un champ de force polarisable pour l'étude des argiles à l'échelle moléculaire0Kinetics of intercalation of fluorescent probes in magnesium–aluminium layered double hydroxide within a multiscale reaction–diffusion framework11A comparative investigation of transgene expression and gene silencing of non-functionalized layered double hydroxides versus amino-acid functionalized hydrotalcites.0Study of the Thermal Stability of Hydrotalcite and Carbon Dioxide Capture Capacity of Hydrotalcite-derived Mixed Oxides using Molecular Dynamics Simulation0Classical Polarizable Force Field To Study Dry Charged Clays and Zeolites20Exfoliation of layered double hydroxide solids into functional nanosheets121Direct comparison among the formation of terephthalate- and carbonate-intercalated Mg-Al-LDH: The influence of the high aluminum content17Experimental and theoretical calculation investigation of 2,4-dichlorophenoxyacetic acid adsorption onto core–shell carbon microspheres@layered double hydroxide composites23Influence of Energy State of Montmorillonite Interlayer Cations on Organic Intercalation7Molecular Dynamics Simulation of Basal Spacing, Energetics, and Structure Evolution of a Kaolinite–Formamide Intercalation Complex and Their Interfacial Interaction19Study of Thermal Stability of Hydrotalcite and Carbon Dioxide Adsorption Behavior on Hydrotalcite-Derived Mixed Oxides Using Atomistic Simulations19Heterogeneous degradation of carbamazepine by Prussian blue analogues in the interlayers of layered double hydroxides: performance, mechanism and toxicity evaluation97Interaction of Pristine Hydrocalumite-Like Layered Double Hydroxides with Carbon Dioxide14Abiotic phosphorus recycling from adsorbed ribonucleotides on a ferrihydrite-type mineral: Probing solution and surface species36Investigation of benzophenone adsolubilized into Zn3Al-LDH intercalated with dodecylsulfate by DFT calculations11Modélisation à l'échelle microscopique des fluides et des solutés dans des argiles saturées et insaturées0Influence of Polarizability on the Prediction of the Electrical Double Layer Structure in a Clay Mesopore: A Molecular Dynamics Study29Structural arrangement and properties of layered double hydroxide drug nanocarrier intercalated by sulindac and mefenamic acid solved by molecular simulation methods24Enhanced Pollutant Adsorption and Regeneration of Layered Double Hydroxide-Based Photoregenerable Adsorbent66Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory3A Novel Heterostructure Based on RuMo Nanoalloys and N‐doped Carbon as an Efficient Electrocatalyst for the Hydrogen Evolution Reaction244Solid state NMR studies of layered double hydroxides16Controlled Growth of Silver Oxide Nanoparticles on the Surface of Citrate Anion Intercalated Layered Double Hydroxide34A Novel Green Approach to Synthesize Curcuminoid-Layered Double Hydroxide Nanohybrids: Adroit Biomaterials for Future Antimicrobial Applications36Diffusion de l'argon dans les micas : calibration empirique et simulations atomistiques0Molecular dynamics insight into the adsorption and distribution of bitumen subfractions on Na-montmorillonite surface39Influence of Water Saturation Level on Electrical Double Layer Properties in a Clay Mineral Mesopore: A Molecular Dynamics Study19Nickel–Iron Layered Double Hydroxide Dispersions in Ethanol Stabilized by Acetate Anions18Atomistic simulations of 40 Ar diffusion in muscovite18Hierarchically structural layered double oxides with stretchable nanopores for highly effective removal of protein-bound uremic toxins18Theoretical Study on the Swelling Mechanism and Structural Stability of Ni3Al-LDH Based on Molecular Dynamics18The Self-Supporting NiMn-LDHs/rGO/NF Composite Electrode Showing Much Enhanced Electrocatalytic Performance for Oxygen Evolution Reaction9In-situ generated MOFs with supportive LDH substrates and their derivatives for photo-electrocatalytic energy production and electrochemical devices: Insights into synthesis, function, performance and mechanism105Mouillabilité des surfaces argileuses et implications sur le statut de l’eau dans les milieux poreux insaturés0Simulation of adsorption behavior for various functionalized graphene nanosheets containing alkyl chain/polymer nanocomposites using ReaxFF2Revealing crucial effects of reservoir environment and hydrocarbon fractions on fluid behaviour in kaolinite pores31A Dual-Functional Ni-MCr LDH nanostructure utilized for degradation of Meropenem antibiotic pollutant: Synthesis and physiochemical Characterizations toward development of a novel chemical mechanism3Biodegradable peptides Inhibit methane hydrate growth through the interplay of Mass-Transfer Regulation, surface Adsorption, and cage disruption0

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  2. In situ XRD and ATR-FTIR study on the molecular orientation of interlayer nitrate in Mg/Al-layered double hydroxides in water

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  3. Molecular Dynamics Modeling of the Structures and Binding Energies of α-Nickel Hydroxides and Nickel−Aluminum Layered Double Hydroxides Containing Various Interlayer Guest Anions

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  4. Molecular dynamics simulations of the interaction of citric acid with the hydroxyapatite (0001) and (011ˉ0) surfaces in an aqueous environment

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  5. Syntheses, crystal structures and thermal behaviors of three complexes with 4-acyl pyrazolone derivatives

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  6. Organic anions in layered double hydroxides: An experimental investigation of citrate hydrotalcite

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  7. Exfoliation of layered double hydroxides by an electrostatic repulsion in aqueous solution

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  8. Molecular Dynamics Simulation of the Energetics and Structure of Layered Double Hydroxides Intercalated with Carboxylic Acids

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  9. Interlayer structure and dynamics of alkylammonium-intercalated smectites with and without water: A molecular dynamics study

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  10. Molecular Dynamics Simulation of Thermomechanical Properties of Montmorillonite Crystal. 1. Isolated Clay Nanoplate

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  11. Molecular Modeling of the Structure and Dynamics of the Interlayer Species of ZnAlCl Layered Double Hydroxide

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  12. Synthesis, spectral investigation and thermal aspects of coordination polymeric chain assemblies of some transition metal ions with bis-pyrazolones

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  13. Theoretical study of the hexahydrated metal cations for the understanding of their template effects in the construction of layered double hydroxides

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  14. In Situ Polymerization of the 4-Vinylbenzenesulfonic Anion in Ni−Al−Layered Double Hydroxide and Its Molecular Dynamic Simulation

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  15. Carboxylate-intercalated layered double hydroxides aged under microwave–hydrothermal treatment

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  16. Topotactic intercalation of a bulky organic anion (thiacalix[4]arene) into LDH through an osmotic swelling/restoration reaction in formamide

    Chemical Communications · 2008-11-26

    Gailing Huang, Shulan Ma, Xinhua Zhao, Xiaojing Yang, Kenta Ooi

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  17. Intercalation of Sulfonate into Layered Double Hydroxide: Comparison of Simulation with Experiment

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  18. A combined study based on experiment and molecular dynamics: perylene tetracarboxylate intercalated in a layered double hydroxide matrix

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  19. Computer simulation study of the materials properties of intercalated and exfoliated poly(ethylene)glycol clay nanocomposites

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  22. Molecular dynamics insight into the cointercalation of hexadecyltrimethyl-ammonium and acetate ions into smectites

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  24. Preferential Adsorption of Lower-Charge Glutamate Ions on Layered Double Hydroxides: An NMR Investigation

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  25. Theoretical Study on the Structural Properties and Relative Stability of M(II)−Al Layered Double Hydroxides Based on a Cluster Model

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  27. Raman Scattering and Fourier Transform Infrared Spectroscopy of Me6Al2(OH)16Cl2·4H2O (Me = Mg, Ni, Zn, Co, and Mn) and Ca2Al(OH)6Cl·2H2O Hydrotalcites

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  36. DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple

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  37. Plane-Wave Density Functional Theory Study on the Structural and Energetic Properties of Cation-Disordered Mg−Al Layered Double Hydroxides

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  38. Homogeneous Precipitation by Formamide Hydrolysis: Synthesis, Reversible Hydration, and Aqueous Exfoliation of the Layered Double Hydroxide (LDH) of Ni and Al

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  39. Crystal chemistry of natural layered double hydroxides. I. Quintinite-2H-3c from the Kovdor alkaline massif, Kola peninsula, Russia

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  40. Molecular Dynamics Simulation of Interlayer Structure and Hydration Properties of Glycine Intercalated Layered Double Hydroxides

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  41. Tracking the Structural Dynamics of Hybrid Layered Double Hydroxides

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  42. Density Functional Theory Investigating Interlayer Structure and Ion-Exchange Properties of Mg/Al Layered Double Hydroxides

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  43. Synthesis and properties of A6B2(OH)16Cl2·4H2O (A = Mg, Ni, Zn, Co, Mn and B = Al, Fe) materials for environmental applications

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  44. A new method for preparation of nanoplates of Zn-Al layered double hydroxides

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  45. Molecular Modeling of Hydrotalcite Structure Intercalated with Transition Metal Oxide Anions: CrO42– and VO43–

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  46. Preparation and characterization of lactate-intercalated Co–Fe layered double hydroxides and exfoliated nanosheet film with low infrared emissivity

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  47. Syntheses, structure diversity and properties of complexes with 4-acyl pyrazolone salicylidene hydrazide derivatives

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  48. Influences of polyhydric alcohol co-solvents on the hydration and thermal stability of MgAl-LDH obtained via hydrothermal synthesis

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

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  50. Microstructure and process of intercalation of imidazolium ionic liquids into montmorillonite

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