相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Nanoscale Hydration in Layered Manganese Oxides
Wei Cheng et al.
LANGMUIR (2021)
Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
Jerome Claverie et al.
CEMENT AND CONCRETE RESEARCH (2021)
A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy
John M. Findley et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2021)
Atomically resolved interfacial water structures on crystalline hydrophilic and hydrophobic surfaces
Manuel R. Uhlig et al.
NANOSCALE (2021)
Identification of montmorillonite particle edge orientations by atomic-force microscopy
Sergey Kraevsky et al.
APPLIED CLAY SCIENCE (2020)
Molecular dynamics simulation of the interaction of uranium (VI) with the C-S-H phase of cement in the presence of gluconate
Iuliia Androniuk et al.
APPLIED GEOCHEMISTRY (2020)
Intelligent-ReaxFF: Evaluating the reactive force field parameters with machine learning
Feng Guo et al.
COMPUTATIONAL MATERIALS SCIENCE (2020)
Nano-engineering of the mechanical properties of tobermorite 14 Å with graphene via molecular dynamics simulations
B. Al-Muhit et al.
CONSTRUCTION AND BUILDING MATERIALS (2020)
A combined first principles and classical molecular dynamics study of clay-soil organic matters (SOMs) interactions
Yingchun Zhang et al.
GEOCHIMICA ET COSMOCHIMICA ACTA (2020)
Large-Scale Molecular Dynamics Simulation of the Dehydration of a Suspension of Smectite Clay Nanoparticles
Thomas R. Underwood et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Influence of Polarizability on the Prediction of the Electrical Double Layer Structure in a Clay Mesopore: A Molecular Dynamics Study
Sebastien Le Crom et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations
Marek Szczerba et al.
APPLIED CLAY SCIENCE (2020)
Classical mechanical simulations of layer- and tunnel-structured manganese oxide minerals
Aric G. Newton et al.
GEOCHIMICA ET COSMOCHIMICA ACTA (2020)
Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics
Rafael I. Gonzalez et al.
APPLIED CLAY SCIENCE (2020)
Phase-Sensitive Vibrational SFG Spectra from Simple Classical Force Field Molecular Dynamics Simulations
Ondrej Kroutil et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
Nickel Retention on Callovo-Oxfordian Clay: Applicability of Existing Adsorption Models for Dilute Systems to Real Compact Rock
Gilles Montavon et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2020)
A Mechanistic Exploration of Natural Organic Matter Aggregation and Surface Complexation in Smectite Mesopores
Narasimhan Loganathan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Automated ReaxFF parametrization using machine learning
Chaitanya M. Daksha et al.
COMPUTATIONAL MATERIALS SCIENCE (2020)
Frequency and water saturation dependency of dielectric properties of clay mineral
Junfang Zhang et al.
APPLIED CLAY SCIENCE (2020)
Interfacial reactions of Cu(II) adsorption and hydrolysis driven by nano-scale confinement
Andrew W. Knight et al.
ENVIRONMENTAL SCIENCE-NANO (2020)
Review of application of molecular dynamic simulations in geological high-level radioactive waste disposal
Zhaoyang Ma et al.
APPLIED CLAY SCIENCE (2019)
Molecular Dynamics Study of Ternary Montmorillonite-MT2EtOH-Polyamide-6 Nanocomposite: Structural, Dynamical, and Mechanical Properties of the Interfacial Region
Anton S. Skomorokhov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2019)
Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal-O-H Angle Bending Terms
Maxime Pouvreau et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces
Jennifer A. R. Willemsen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Simulations of water structure and the possibility of ice nucleation on selected crystal planes of K-feldspar
Abhishek Soni et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Revealing Transition States during the Hydration of Clay Minerals
Tuan A. Ho et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Review of application of molecular dynamics simulations in geological sequestration of carbon dioxide
Zhaoyang Ma et al.
FUEL (2019)
Anisotropic surface chemistry properties and adsorption behavior of silicate mineral crystals
Longhua Xu et al.
ADVANCES IN COLLOID AND INTERFACE SCIENCE (2018)
Molecular simulations of hydrated phyllomanganates
Aric G. Newton et al.
GEOCHIMICA ET COSMOCHIMICA ACTA (2018)
Molecular Dynamics Simulation of Hydration and Swelling of Mixed-Layer Clays
Mahsa Rahromostaqim et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Molecular Dynamics Simulation of Water-Based Fracturing Fluids in Kaolinite Slit Pores
Konstantinos D. Papavasileiou et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Free-Energy Landscape of the Dissolution of Gibbsite at High pH
Zhizhang Shen et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Enhanced Ion Adsorption on Mineral Nanoparticles
Tuan A. Ho et al.
LANGMUIR (2018)
Atomic-Scale 3D Local Hydration Structures Influenced by Water-Restricting Dimensions
Kenichi Umeda et al.
LANGMUIR (2018)
Structure and Dynamics of Water Confined in Imogolite Nanotubes
Laura Scalfi et al.
LANGMUIR (2018)
Molecular dynamics of the halloysite nanotubes
Danil A. Prishchenko et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Flexibility of nanolayers and stacks: implications in the nanostructuration of clays
Tulio Honorio et al.
SOFT MATTER (2018)
Classical Polarizable Force Field To Study Hydrated Charged Clays and Zeolites
Stephane Tesson et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Role of Mono- and Divalent Surface Cations on the Structure and Adsorption Behavior of Water on Mica Surface
Sai Adapa et al.
LANGMUIR (2018)
Molecular dynamics simulations of cesium adsorption on illite nanoparticles
Laura N. Lammers et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE (2017)
Experimental and simulation study of carbon dioxide, brine, and muscovite surface interactions
Craig M. Tenney et al.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2017)
Stern Layer Structure and Energetics at Mica-Water Interfaces
Ian C. Bourg et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure
T. R. Zeitler et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Classical Polarizable Force Field To Study Dry Charged Clays and Zeolites
Stephane Tesson et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
Sergio Perez-Conesa et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
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
Maxime Pouvreau et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Surface Structure and Stability of Partially Hydroxylated Silica Surfaces
J. M. Rimsza et al.
LANGMUIR (2017)
Atomic-resolution three-dimensional hydration structures on a heterogeneously charged surface
Kenichi Umeda et al.
NATURE COMMUNICATIONS (2017)
Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective
Aric G. Newton et al.
MINERALS (2017)
Cohesive Vibrational and Structural Depiction of Intercalated Water in Montmorillonite
Merve Yeşilbaş et al.
ACS Earth and Space Chemistry (2017)
Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering
Tuan Anh Ho et al.
SCIENTIFIC REPORTS (2017)
cemff: A force field database for cementitious materials including validations, applications and opportunities
Ratan K. Mishra et al.
CEMENT AND CONCRETE RESEARCH (2017)
Molecular simulations of cement based materials: A comparison between first principles and classical force field calculations
Sylvia M. Mutisya et al.
COMPUTATIONAL MATERIALS SCIENCE (2017)
Confined water in tunnel nanopores of sepiolite: Insights from molecular simulations
Jinhong Zhou et al.
AMERICAN MINERALOGIST (2016)
Nickel Confined in the Interlayer Region of Birnessite: an Active Electrocatalyst for Water Oxidation
Akila C. Thenuwara et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Simulations of inorganic-bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities
Hendrik Heinz et al.
CHEMICAL SOCIETY REVIEWS (2016)
INVESTIGATION OF THE INTERLAYER ORGANIZATION OF WATER AND IONS IN SMECTITE FROM THE COMBINED USE OF DIFFRACTION EXPERIMENTS AND MOLECULAR SIMULATIONS. A REVIEW OF METHODOLOGY, APPLICATIONS, AND PERSPECTIVES
Eric Ferrage
CLAYS AND CLAY MINERALS (2016)
MOLECULAR DYNAMICS SIMULATIONS OF ANION EXCLUSION IN CLAY INTERLAYER NANOPORES
Christophe Tournassat et al.
CLAYS AND CLAY MINERALS (2016)
STRUCTURE AND DYNAMICS OF WATER-SMECTITE INTERFACES: HYDROGEN BONDING AND THE ORIGIN OF THE SHARP O-DW/O-HW INFRARED BAND FROM MOLECULAR SIMULATIONS
Marek Szczerba et al.
CLAYS AND CLAY MINERALS (2016)
INTERCALATION OF ETHYLENE GLYCOL IN SMECTITES: SEVERAL MOLECULAR SIMULATION MODELS VERIFIED BY X-RAY DIFFRACTION DATA
Marek Szczerba et al.
CLAYS AND CLAY MINERALS (2016)
Influence of pH, layer charge location and crystal thickness distribution on U(VI) sorption onto heterogeneous dioctahedral smectite
Vanessa Guimaraes et al.
JOURNAL OF HAZARDOUS MATERIALS (2016)
Mechanical Response of Aluminosilicate Nanotubes under Compression
Rafael I. Gonzalez et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Protein-Mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure
Amity Andersen et al.
LANGMUIR (2016)
Molecular Dynamics Simulation of the Crystal Nucleation and Growth Behavior of Methane Hydrate in the Presence of the Surface and Nanopores of Porous Sediment
Ke-Feng Yan et al.
LANGMUIR (2016)
Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations
Davide Presti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Modeling and simulation of protein-surface interactions: achievements and challenges
Musa Ozboyaci et al.
QUARTERLY REVIEWS OF BIOPHYSICS (2016)
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle et al.
NPJ COMPUTATIONAL MATERIALS (2016)
NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review
R. James Kirkpatrick et al.
AMERICAN MINERALOGIST (2015)
Supercritical Carbon Dioxide at Smectite Mineral-Water Interfaces: Molecular Dynamics and Adaptive Biasing Force Investigation of CO2/H2O Mixtures Nanoconfined in Na-Montmorillonite
Mohan Maruthi Sena et al.
CHEMISTRY OF MATERIALS (2015)
METHYLENE BLUE ADSORPTION ON THE BASAL SURFACES OF KAOLINITE: STRUCTURE AND THERMODYNAMICS FROM QUANTUM AND CLASSICAL MOLECULAR SIMULATION
Jeffery A. Greathouse et al.
CLAYS AND CLAY MINERALS (2015)
Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model
Pengfei Li et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Molecular Models of Cesium and Rubidium Adsorption on Weathered Micaceous Minerals
Laura K. Zaunbrecher et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Estimation of Montmorillonite Swelling Pressure: A Molecular Dynamics Approach
Linlin Sun et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Inelastic Neutron Scattering and Molecular Simulation of the Dynamics of Inter layer Water in Smectite Clay Minerals
Randall T. Cygan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Molecular Simulation of Structure and Diffusion at Smectite-Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores
Jeffery A. Greathouse et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Computer Simulations of Quartz (101)-Water Interface over a Range of pH Values
O. Kroutil et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Swelling Properties of Montmorillonite and Beidellite Clay Minerals from Molecular Simulation: Comparison of Temperature, Interlayer Cation, and Charge Location Effects
Stephanie L. Teich-McGoldrick et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Chemically Specific Multiscale Modeling of Clay-Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self-Assembly and Emergent Materials Properties
James L. Suter et al.
ADVANCED MATERIALS (2015)
Interlayer structure model of tri-hydrated low-charge smectite by X-ray diffraction and Monte Carlo modeling in the Grand Canonical ensemble
Baptiste Dazas et al.
AMERICAN MINERALOGIST (2014)
Multiscale modelling of transport in clays from the molecular to the sample scale
Benjamin Rotenberg et al.
COMPTES RENDUS GEOSCIENCE (2014)
Molecular Simulation of Carbon Dioxide, Brine, and Clay Mineral Interactions and Determination of Contact Angles
Craig M. Tenney et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2014)
Methane Aqueous Fluids in Montmorillonite Clay Interlayer under Near-Surface Geological Conditions: A Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study
Qi Rao et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Molecular Dynamics Simulations of Water and Sodium Diffusion in Smectite Interlayer Nanopores as a Function of Pore Size and Temperature
Michael Holmboe et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Model for Self-Rolling of an Aluminosilicate Sheet into a Single-Walled Imogolite Nanotube
Rafael I. Gonzalez et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces
Todd R. Zeitler et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Intrinsic Acidity of Surface Sites in Calcium Silicate Hydrates and Its Implication to Their Electrokinetic Properties
Sergey V. Churakov et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Toward Modeling Clay Mineral Nanoparticles: The Edge Surfaces of Pyrophyllite and Their Interaction with Water
David M. S. Martins et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Structural Arrangements of Isomorphic Substitutions in Smectites: Molecular Simulation of the Swelling Properties, Inter layer Structure, and Dynamics of Hydrated Cs-Montmorillonite Revisited with New Clay Models
Brice F. Ngouana W et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Atomic-scale modelling of elastic and failure properties of clays
Gyoergy Hantal et al.
MOLECULAR PHYSICS (2014)
High performance computing in the chemistry of materials
Scott M. Woodley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale
Jeffery A. Greathouse et al.
MINERALS (2014)
Mobility of Na and Cs on Montmorillonite Surface under Partially Saturated Conditions
Sergey V. Churakov
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2013)
Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent
Pengfei Li et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Molecular Dynamics Simulations of Carbon Dioxide Intercalation in Hydrated Na-Montmorillonite
Evgeniy M. Myshakin et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Mechanism of adsorption of p-cresol uremic toxin into faujasite zeolites in presence of water and sodium cations - A Monte Carlo study
L. Narasimhan et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2013)
Measuring the Isoelectric Point of the Edges of Clay Mineral Particles: The Case of Montmorillonite
Eliana M. Pecini et al.
LANGMUIR (2013)
Influence of Surface Chemistry and Charge on Mineral-RNA Interactions
Jacob B. Swadling et al.
LANGMUIR (2013)
Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field
Hendrik Heinz et al.
LANGMUIR (2013)
Nanoscale simulation of Na-Montmorillonite hydrate under basin conditions, application of CLAYFF force field in parallel GCMC
R. Shahriyari et al.
MOLECULAR PHYSICS (2013)
Molecular models of birnessite and related hydrated layered minerals
Randall T. Cygan et al.
AMERICAN MINERALOGIST (2012)
Radionuclide Interaction with Clays in Dilute and Heavily Compacted Systems: A Critical Review
Andrew W. Miller et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2012)
Structure and dynamics of forsterite-scCO2/H2O interfaces as a function of water content
Sebastien Kerisit et al.
GEOCHIMICA ET COSMOCHIMICA ACTA (2012)
Simulation of crack propagation in alumina with ab initio based polarizable force field
Stephen Hocker et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Simulation of Forces between Humid Amorphous Silica Surfaces: A Comparison of Empirical Atomistic Force Fields
Sabine Leroch et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Molecular Dynamics Simulations of Water Structure and Diffusion in Silica Nanopores
Ian C. Bourg et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Molecular Dynamics Simulations of Structural and Mechanical Properties of Muscovite: Pressure and Temperature Effects
Stephanie L. Teich-McGoldrick et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field
Randall T. Cygan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Development of Classical Molecule-Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability
Karen Johnston et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Dynamics of Confined Reactive Water in Smectite Clay-Zeolite Composites
Michael C. Pitman et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Phase diagram of kaolinite from Molecular Dynamics calculations
B. K. Benazzouz et al.
PHYSICA B-CONDENSED MATTER (2012)
Water structure at hematite-water interfaces
Sebastien Kerisit
GEOCHIMICA ET COSMOCHIMICA ACTA (2011)
Quasistatic computer simulations of shear behavior of water nanoconfined between mica surfaces
Ivan Fedyanin et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Hydration of methane intercalated in Na-smectites with distinct layer charge: Insights from molecular simulations
Qing Zhou et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE (2011)
Elucidating the Crystal Face- and Hydration-Dependent Catalytic Activity of Hydrotalcites in Biodiesel Production
Kuang Yu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Up-Scaling of Molecular Diffusion Coefficients in Clays: A Two-Step Approach
Sergey V. Churakov et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Hydration Properties and Interlayer Organization of Water and Ions in Synthetic Na-Smectite with Tetrahedral Layer Charge. Part 2. Toward a Precise Coupling between Molecular Simulations and Diffraction Data
Eric Ferrage et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Investigating the Quartz (10(1)over-bar0)/Water Interface using Classical and Ab Initio Molecular Dynamics
A. A. Skelton et al.
LANGMUIR (2011)
Interfacial water on crystalline silica: a comparative molecular dynamics simulation study
Tuan A. Ho et al.
MOLECULAR SIMULATION (2011)
Molecular simulation of swelling and interlayer structure for organoclay in supercritical CO2
Yanruo Yu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Empirical force fields for complex hydrated calcio-silicate layered materials
Rouzbeh Shahsavari et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Computational evaluation of bonding between aflatoxin B1 and smectite
Youjun Deng et al.
APPLIED CLAY SCIENCE (2011)
Clay swelling - A challenge in the oilfield
R. L. Anderson et al.
EARTH-SCIENCE REVIEWS (2010)
Direct Wolf summation of a polarizable force field for silica
Peter Brommer et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Nanoscale Tensile, Shear, and Failure Properties of Layered Silicates as a Function of Cation Density and Stress
Gregory D. Zartman et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Flexibility of Ordered Surface Hydroxyls Influences the Adsorption of Molecules in Single-Walled Aluminosilicate Nanotubes
Ji Zang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Clay Minerals Mediate Folding and Regioselective Interactions of RNA: A Large-Scale Atomistic Simulation Study
Jacob B. Swadling et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids
Andrey G. Kalinichev et al.
PHILOSOPHICAL MAGAZINE (2010)
A 29Si MAS NMR study of modified C-S-H nanostructures
James J. Beaudoin et al.
CEMENT & CONCRETE COMPOSITES (2009)
Molecular Simulations of Water and Ion Diffusion in Nanosized Mineral Fractures
Sebastien Kerisit et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2009)
Implementation of a Morse potential to model hydroxyl behavior in phyllosilicates
Jeffery A. Greathouse et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals
James L. Suter et al.
JOURNAL OF MATERIALS CHEMISTRY (2009)
Advances in atomistic simulations of mineral surfaces
P. Geysermans et al.
JOURNAL OF MATERIALS CHEMISTRY (2009)
Molecular models and simulations of layered materials
Randall T. Cygan et al.
JOURNAL OF MATERIALS CHEMISTRY (2009)
Simulation of Water Adsorption on Kaolinite under Atmospheric Conditions
T. Croteau et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Atomistic Simulations of Structural Defects and Water Occluded in SSZ-74 Zeolite
Yuriy G. Bushuev et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Nanoconfined Water in Magnesium-Rich 2:1 Phyllosilicates
Nathan W. Ockwig et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Materials properties of clay nanocomposites: onset of negative Poisson ratio in large-scale molecular dynamics simulation
James L. Suter et al.
SOFT MATTER (2009)
Computational Techniques at the Organic-Inorganic Interface in Biomineralization
John H. Harding et al.
CHEMICAL REVIEWS (2008)
Molecular simulations of zeolites: Adsorption, diffusion, and shape selectivity
Berend Smit et al.
CHEMICAL REVIEWS (2008)
A critical appraisal of polymer-clay nanocomposites
Biqiong Chen et al.
CHEMICAL SOCIETY REVIEWS (2008)
Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces
Sebastien Kerisit et al.
GEOCHIMICA ET COSMOCHIMICA ACTA (2008)
Molecular dynamics simulation of thermomechanical properties of montmorillonite crystal. 3. Montmorillonite crystals with PEO oligomer intercalates
Mikhail A. Mazo et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Molecular dynamics simulation of thermomechanical properties of montmorillonite crystal. 1. Isolated clay nanoplate
Mikhail A. Mazo et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Molecular Dynamics Simulation of Thermomechanical Properties of Montmorillonite Crystal. II. Hydrated Montmorillonite Crystal
Mikhail A. Mazo et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Computer simulation study of the structural stability and materials properties of DNA-intercalated layered double hydroxides
Mary-Ann Thyveetil et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Role of host layer flexibility in DNA guest intercalation revealed by computer simulation of layered nanomaterials
Mary-Ann Thyveetil et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites
Nathan W. Ockwig et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Emergence of undulations and determination of materials properties in large-scale molecular dynamics simulation of layered double hydroxides
Mary-Ann Thyveetil et al.
CHEMISTRY OF MATERIALS (2007)
Molecular dynamics simulation of the energetics and structure of layered double hydroxides intercalated with carboxylic acids
P. Padma Kumar et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Large-scale molecular dynamics study of montmorillonite clay: Emergence of undulatory fluctuations and determination of material properties
James L. Suter et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Molecular dynamics modeling of ion adsorption to the basal surfaces of kaolinite
Igor F. Vasconcelos et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Comparison of proton field-cycling relaxometry and molecular dynamics simulations for proton-water surface dynamics in cement-based materials
J. -P. Korb et al.
CEMENT AND CONCRETE RESEARCH (2007)
Molecular simulation of strain dependence of vibrational frequencies for montmorillonite clay and analysis of strain transfer in a polymer-clay nanocomposite
Amrit Kalra et al.
MACROMOLECULES (2007)
Molecular dynamics modeling of the structure, dynamics and energetics of mineral-water interfaces: Application to cement materials
Andrey G. Kalinichev et al.
CEMENT AND CONCRETE RESEARCH (2007)
Water structure and aqueous uranyl(VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: Results from molecular simulations
Jeffrey A. Greathouse et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2006)
Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study
JW Wang et al.
GEOCHIMICA ET COSMOCHIMICA ACTA (2006)
Layered double hydroxide minerals as possible prebiotic information storage and transfer compounds
HC Greenwell et al.
ORIGINS OF LIFE AND EVOLUTION OF BIOSPHERES (2006)
On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective
HC Greenwell et al.
JOURNAL OF MATERIALS CHEMISTRY (2006)
Force field for mica-type silicates and dynamics of octadecylammonium chains grafted to montmorillonite
H Heinz et al.
CHEMISTRY OF MATERIALS (2005)
Structure, energetics, and dynamics of water adsorbed on the muscovite (001) surface: A molecular dynamics simulation
JW Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Structure and decompression melting of a novel, high-pressure nanoconfined 2-D ice
JW Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field
RT Cygan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Molecular models for the intercalation of methane hydrate complexes in montmorillonite clay
RT Cygan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Molecular modeling of the 10-Å phase at subduction zone conditions
JW Wang et al.
EARTH AND PLANETARY SCIENCE LETTERS (2004)
The structure and properties of binary zinc phosphate glasses studied by molecular dynamics simulations
BC Tischendorf et al.
JOURNAL OF NON-CRYSTALLINE SOLIDS (2003)
Molecular dynamics modeling of chloride binding to the surfaces of calcium hydroxide, hydrated calcium aluminate, and calcium silicate phases
AG Kalinichev et al.
CHEMISTRY OF MATERIALS (2002)
Molecular simulation for flexibility of a single clay layer
H Sato et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Modeling of dioctahedral 2:1 phyllosilicates by means of transferable empirical potentials
CI Sainz-Diaz et al.
PHYSICS AND CHEMISTRY OF MINERALS (2001)
Vibrational spectra and structure of kaolinite: A computer simulation study
D Bougeard et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)
Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel's salt)
AG Kalinichev et al.
AMERICAN MINERALOGIST (2000)