Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water
Abstract
Colloidal interactions between clay nanoparticles have been studied extensively because of their strong influence on the hydrology and mechanics of many soils and sedimentary media. The predominant theory used to describe these interactions is the Derjaguin-Landau-Verwey-Overbeek (DLVO) model, a framework widely applied in colloidal and interfacial science that accurately predicts the interactions between charged surfaces across water films at distances greater than ~ 3 nm (i.e., ten water monolayers). Unfortunately, the DLVO model is inaccurate at the shorter interparticle distances that predominate in most subsurface environments. For example, it inherently cannot predict the existence of equilibrium states wherein clay particles adopt interparticle distances equal to the thickness of one, two, or three water monolayers. Molecular dynamics (MD) simulations have the potential to provide detailed information on the free energy of interaction between clay nanoparticles; however, they have only been used to examine clay swelling and aggregation at interparticle distances below 1 nm. We present the first MD simulation predictions of the free energy of interaction of smectite clay nanoparticles in the entire range of interparticle distances from the large interparticle distances where the DLVO model is accurate (>3 nm) to the short-range swelling states where non-DLVO interactions predominate (<1 nm).more »
- Authors:
- Publication Date:
- Research Org.:
- Princeton Univ., NJ (United States)
- Sponsoring Org.:
- USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
- OSTI Identifier:
- 1770502
- Alternate Identifier(s):
- OSTI ID: 1784315
- Grant/Contract Number:
- SC0018419
- Resource Type:
- Published Article
- Journal Name:
- Journal of Colloid and Interface Science
- Additional Journal Information:
- Journal Name: Journal of Colloid and Interface Science Journal Volume: 584 Journal Issue: C; Journal ID: ISSN 0021-9797
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 42 ENGINEERING; molecular dynamics simulation; DLVO theory; clay swelling; disjoining pressure; adsorption; electrical double layer; colloidal aggregation
Citation Formats
Shen, Xinyi, and Bourg, Ian C. Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water. United States: N. p., 2021.
Web. doi:10.1016/j.jcis.2020.10.029.
Shen, Xinyi, & Bourg, Ian C. Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water. United States. https://doi.org/10.1016/j.jcis.2020.10.029
Shen, Xinyi, and Bourg, Ian C. Mon .
"Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water". United States. https://doi.org/10.1016/j.jcis.2020.10.029.
@article{osti_1770502,
title = {Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water},
author = {Shen, Xinyi and Bourg, Ian C.},
abstractNote = {Colloidal interactions between clay nanoparticles have been studied extensively because of their strong influence on the hydrology and mechanics of many soils and sedimentary media. The predominant theory used to describe these interactions is the Derjaguin-Landau-Verwey-Overbeek (DLVO) model, a framework widely applied in colloidal and interfacial science that accurately predicts the interactions between charged surfaces across water films at distances greater than ~ 3 nm (i.e., ten water monolayers). Unfortunately, the DLVO model is inaccurate at the shorter interparticle distances that predominate in most subsurface environments. For example, it inherently cannot predict the existence of equilibrium states wherein clay particles adopt interparticle distances equal to the thickness of one, two, or three water monolayers. Molecular dynamics (MD) simulations have the potential to provide detailed information on the free energy of interaction between clay nanoparticles; however, they have only been used to examine clay swelling and aggregation at interparticle distances below 1 nm. We present the first MD simulation predictions of the free energy of interaction of smectite clay nanoparticles in the entire range of interparticle distances from the large interparticle distances where the DLVO model is accurate (>3 nm) to the short-range swelling states where non-DLVO interactions predominate (<1 nm). Our simulations examine a range of salinities (0.0 to 1.0 M NaCl) and counterion types (Na, K, Ca) and establish a detailed picture of the breakdown of the DLVO model. In particular, they confirm previous theoretical suggestions of the existence of a strong non-DLVO attraction with a range of ~ 3 nm arising from specific ion-clay Coulomb interactions in the electrical double layer.},
doi = {10.1016/j.jcis.2020.10.029},
journal = {Journal of Colloid and Interface Science},
number = C,
volume = 584,
place = {United States},
year = {Mon Feb 01 00:00:00 EST 2021},
month = {Mon Feb 01 00:00:00 EST 2021}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.jcis.2020.10.029
https://doi.org/10.1016/j.jcis.2020.10.029
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Effect of Hydrogen Bonds on the Dielectric Properties of Interfacial Water
journal, May 2019
- Varghese, Sleeba; Kannam, Sridhar Kumar; Hansen, Jesper Schmidt
- Langmuir, Vol. 35, Issue 24
A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field
journal, June 1998
- van der Spoel, David; van Maaren, Paul J.; Berendsen, Herman J. C.
- The Journal of Chemical Physics, Vol. 108, Issue 24
Long range interactions in nanoscale science
journal, June 2010
- French, Roger H.; Parsegian, V. Adrian; Podgornik, Rudolf
- Reviews of Modern Physics, Vol. 82, Issue 2
A chemical and thermodynamic model of aluminous dioctahedral 2:1 layer clay minerals in diagenetic processes; regular solution representation of interlayer dehydration in smectite
journal, April 1994
- Ransom, B.; Helgeson, H. C.
- American Journal of Science, Vol. 294, Issue 4
Simulations of the Quartz(101̅1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments
journal, December 2010
- Skelton, A. A.; Fenter, P.; Kubicki, J. D.
- The Journal of Physical Chemistry C, Vol. 115, Issue 5
Insights from theory and simulation on the electrical double layer
journal, January 2009
- Henderson, Douglas; Boda, Dezső
- Physical Chemistry Chemical Physics, Vol. 11, Issue 20
Experimental study of swelling in unsaturated compacted clays
journal, December 2004
- Saiyouri, N.; Tessier, D.; Hicher, P. Y.
- Clay Minerals, Vol. 39, Issue 4
Investigation of smectite hydration properties by modeling experimental X-ray diffraction patterns: Part I. Montmorillonite hydration properties
journal, August 2005
- Ferrage, E.
- American Mineralogist, Vol. 90, Issue 8-9
Role of hydration and water structure in biological and colloidal interactions
journal, January 1996
- Israelachvili, Jacob; Wennerström, Håkan
- Nature, Vol. 379, Issue 6562
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
journal, August 2016
- Ferrage, Eric
- Clays and Clay Minerals, Vol. 64, Issue 4
Effective interactions between charged nanoparticles in water: What is left from the DLVO theory?
journal, April 2010
- Dahirel, Vincent; Jardat, Marie
- Current Opinion in Colloid & Interface Science, Vol. 15, Issue 1-2
Beyond the Diffuse Layer Theory: A Molecular Analysis of the Structural, Dynamical, and Mechanical Properties of Charged Solid/Liquid Interfaces
journal, July 2013
- Delville, A.
- The Journal of Physical Chemistry C, Vol. 117, Issue 28
Measurement of Long-Range Repulsive Forces between Charged Particles at an Oil-Water Interface
journal, June 2002
- Aveyard, R.; Binks, B. P.; Clint, J. H.
- Physical Review Letters, Vol. 88, Issue 24
Anomalously low dielectric constant of confined water
journal, June 2018
- Fumagalli, L.; Esfandiar, A.; Fabregas, R.
- Science, Vol. 360, Issue 6395
Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering
journal, November 2017
- Ho, Tuan Anh; Greathouse, Jeffery A.; Wang, Yifeng
- Scientific Reports, Vol. 7, Issue 1
Electrical Double Layer Structure Revisited via a Surface Force Apparatus: Mica Interfaces in Lithium Nitrate Solutions
journal, January 1993
- Shubin, Victor E.; Kékicheff, Patrick
- Journal of Colloid and Interface Science, Vol. 155, Issue 1
Effective Interaction Potentials for Alkali and Alkaline Earth Metal Ions in SPC/E Water and Prediction of Mean Ion Activity Coefficients
journal, June 2006
- Gavryushov, Sergei; Linse, Per
- The Journal of Physical Chemistry B, Vol. 110, Issue 22
Structural and Dielectric Properties of Quartz−Water Interfaces
journal, November 2008
- Wander, Matthew C. F.; Clark, Aurora E.
- The Journal of Physical Chemistry C, Vol. 112, Issue 50
Simulation of Electrostatic Systems in Periodic Boundary Conditions. III. Further Theory and Applications
journal, July 1983
- Leeuw, S. W. D.; Perram, J. W.; Smith, E. R.
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 388, Issue 1794
Influence of grain boundary structure and topology on the plastic deformation of nanocrystalline aluminum as studied by atomistic simulations
journal, October 2017
- Prakash, A.; Weygand, D.; Bitzek, E.
- International Journal of Plasticity, Vol. 97
Swelling Pressure in Systems with Na-Montmorillonite and Neutral Surfaces: A Molecular Dynamics Study
journal, November 2017
- Hsiao, Ya-Wen; Hedström, Magnus
- The Journal of Physical Chemistry C, Vol. 121, Issue 47
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
journal, December 2010
- Ferrage, Eric; Sakharov, Boris A.; Michot, Laurent J.
- The Journal of Physical Chemistry C, Vol. 115, Issue 5
Adiabatic pair potential of highly charged plates in an electrolyte
journal, May 1992
- Sogami, Ikuo S.; Shinohara, Tadatomi; Smalley, Martin V.
- Molecular Physics, Vol. 76, Issue 1
Trends in mica–mica adhesion reflect the influence of molecular details on long-range dispersion forces underlying aggregation and coalignment
journal, July 2017
- Li, Dongsheng; Chun, Jaehun; Xiao, Dongdong
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 29
The Role of Attractive and Repulsive Forces in the Formation of Tactoids, Thixotropic Gels, Protein Crystals and Coacervates
journal, December 1938
- Langmuir, Irving
- The Journal of Chemical Physics, Vol. 6, Issue 12
Coagulation of Na-Montmorillonite by Inorganic Cations at Neutral pH. A Combined Transmission X-ray Microscopy, Small Angle and Wide Angle X-ray Scattering Study
journal, February 2013
- Michot, Laurent J.; Bihannic, Isabelle; Thomas, Fabien
- Langmuir, Vol. 29, Issue 10
Connecting the Molecular Scale to the Continuum Scale for Diffusion Processes in Smectite-Rich Porous Media
journal, March 2010
- Bourg, Ian C.; Sposito, Garrison
- Environmental Science & Technology, Vol. 44, Issue 6
Revealing Transition States during the Hydration of Clay Minerals
journal, June 2019
- Ho, Tuan A.; Criscenti, Louise J.; Greathouse, Jeffery A.
- The Journal of Physical Chemistry Letters, Vol. 10, Issue 13
Free energy, energy, and entropy of swelling in Cs–, Na–, and Sr–montmorillonite clays
journal, March 2004
- Whitley, Heather D.; Smith, David E.
- The Journal of Chemical Physics, Vol. 120, Issue 11
Specific Ion Effects: Why DLVO Theory Fails for Biology and Colloid Systems
journal, October 2001
- Boström, M.; Williams, D. R. M.; Ninham, B. W.
- Physical Review Letters, Vol. 87, Issue 16
DLVO and Non-DLVO Interactions in Hectorite
journal, January 1990
- van Oss, C. J.
- Clays and Clay Minerals, Vol. 38, Issue 2
Water-induced correlation between single ions imaged at the solid–liquid interface
journal, July 2014
- Ricci, Maria; Spijker, Peter; Voïtchovsky, Kislon
- Nature Communications, Vol. 5, Issue 1
Modeling the Acid–Base Properties of Montmorillonite Edge Surfaces
journal, November 2016
- Tournassat, Christophe; Davis, James A.; Chiaberge, Christophe
- Environmental Science & Technology, Vol. 50, Issue 24
Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces
journal, May 2019
- Willemsen, Jennifer A. R.; Myneni, Satish C. B.; Bourg, Ian C.
- The Journal of Physical Chemistry C, Vol. 123, Issue 22
Hydrophobic Solvation of Gases (CO 2 , CH 4 , H 2 , Noble Gases) in Clay Interlayer Nanopores
journal, November 2017
- Gadikota, Greeshma; Dazas, Baptiste; Rother, Gernot
- The Journal of Physical Chemistry C, Vol. 121, Issue 47
Neutron Diffraction from Clay-Water Systems
journal, January 1979
- Cebula, D. J.
- Clays and Clay Minerals, Vol. 27, Issue 1
The Modified Gouy-Chapman Theory: Comparisons between Electrical Double Layer Models of Clay Swelling
journal, July 1994
- Greathouse, Jeffery A.; Feller, Scott E.; McQuarrie, Donald A.
- Langmuir, Vol. 10, Issue 7
Surface Forces Apparatus Measurements of Interactions between Rough and Reactive Calcite Surfaces
journal, May 2018
- Dziadkowiec, Joanna; Javadi, Shaghayegh; Bratvold, Jon E.
- Langmuir, Vol. 34, Issue 25
Natural, incidental, and engineered nanomaterials and their impacts on the Earth system
journal, March 2019
- Hochella, Michael F.; Mogk, David W.; Ranville, James
- Science, Vol. 363, Issue 6434
A Model of Clay Swelling and Tactoid Formation
journal, January 1982
- Kleijn, W. B.
- Clays and Clay Minerals, Vol. 30, Issue 5
Surface geochemistry of the clay minerals
journal, March 1999
- Sposito, G.; Skipper, N. T.; Sutton, R.
- Proceedings of the National Academy of Sciences, Vol. 96, Issue 7
The Spatial Structure in Liquid Water
journal, August 1994
- Kusalik, P. G.; Svishchev, I. M.
- Science, Vol. 265, Issue 5176
The Electrical Double Layer of a Disk-Shaped Clay Mineral Particle: Effect of Particle Size
journal, March 1994
- Chang, Fang-Ru Chou; Sposito, Garrison
- Journal of Colloid and Interface Science, Vol. 163, Issue 1
Influence of Exchangeable Cation Composition on the Size and Shape of Montmorillonite Particles in Dilute Suspension
journal, January 1982
- Schramm, Laurier L.
- Clays and Clay Minerals, Vol. 30, Issue 1
Porosity investigation of compacted bentonite using XRD profile modeling
journal, February 2012
- Holmboe, Michael; Wold, Susanna; Jonsson, Mats
- Journal of Contaminant Hydrology, Vol. 128, Issue 1-4
Large-Scale Molecular Dynamics Simulation of the Dehydration of a Suspension of Smectite Clay Nanoparticles
journal, January 2020
- Underwood, Thomas R.; Bourg, Ian C.
- The Journal of Physical Chemistry C, Vol. 124, Issue 6
Self-assembly in the electrical double layer of ionic liquids
journal, January 2011
- Perkin, Susan; Crowhurst, Lorna; Niedermeyer, Heiko
- Chemical Communications, Vol. 47, Issue 23
The Effects of Shape on the Interaction of Colloidal Particles
journal, May 1949
- Onsager, Lars
- Annals of the New York Academy of Sciences, Vol. 51, Issue 4
Nanoscale repulsive forces between mica and silica surfaces in aqueous solutions
journal, September 2011
- Acuña, Sergio M.; Toledo, Pedro G.
- Journal of Colloid and Interface Science, Vol. 361, Issue 1
A review of non-DLVO interactions in environmental colloidal systems
journal, March 2002
- Grasso*, D.; Subramaniam, K.; Butkus, M.
- Reviews in Environmental Science and Bio/Technology, Vol. 1, Issue 1
The effect of cation valency on DLVO and hydration forces between macroscopic sheets of muscovite mica in relation to clay swelling
journal, March 1984
- Pashley, R. M.; Quirk, J. P.
- Colloids and Surfaces, Vol. 9, Issue 1
Ion exchange selectivity in clay is controlled by nanoscale chemical–mechanical coupling
journal, October 2019
- Whittaker, Michael L.; Lammers, Laura N.; Carrero, Sergio
- Proceedings of the National Academy of Sciences, Vol. 116, Issue 44
Ion-water interaction potentials derived from free energy perturbation simulations
journal, October 1990
- Ȧqvist, Johan
- The Journal of Physical Chemistry, Vol. 94, Issue 21
Understanding shape entropy through local dense packing
journal, October 2014
- van Anders, Greg; Klotsa, Daphne; Ahmed, N. Khalid
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 45
A theoretical and experimental study of forces between charged mica surfaces in aqueous CaCl 2 solutions
journal, April 1990
- Kjellander, R.; Marčelja, S.; Pashley, R. M.
- The Journal of Chemical Physics, Vol. 92, Issue 7
Hydraulic functions for swelling soils: pore scale considerations
journal, March 2003
- Tuller, Markus; Or, Dani
- Journal of Hydrology, Vol. 272, Issue 1-4
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
journal, May 2004
- Horn, Hans W.; Swope, William C.; Pitera, Jed W.
- The Journal of Chemical Physics, Vol. 120, Issue 20
A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005
- Abascal, J. L. F.; Vega, C.
- The Journal of Chemical Physics, Vol. 123, Issue 23
Monte Carlo Molecular Modeling Studies of Hydrated Li-, Na-, and K-Smectites: Understanding the Role of Potassium as a Clay Swelling Inhibitor
journal, December 1995
- Boek, E. S.; Coveney, P. V.; Skipper, N. T.
- Journal of the American Chemical Society, Vol. 117, Issue 50
Mechanism and Thermodynamics of Ion Selectivity in Aqueous Solutions of 18-Crown-6 Ether: A Molecular Dynamics Study
journal, July 1995
- Dang, Liem X.
- Journal of the American Chemical Society, Vol. 117, Issue 26
Prediction of swelling pressures of different types of bentonite in dilute solutions
journal, October 2013
- Liu, Longcheng
- Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 434
Electrostatically Induced Polyelectrolyte Association of Rodlike Virus Particles
journal, December 1998
- Lyubartsev, Alexander P.; Tang, Jay X.; Janmey, Paul A.
- Physical Review Letters, Vol. 81, Issue 24
Relationship Between Cation Exchange Selectivity and Crystalline Swelling in Expanding 2:1 Phyllosilicates
journal, January 1997
- Laird, David
- Clays and Clay Minerals, Vol. 45, Issue 5
Ca/Na Montmorillonite: Structure, Forces and Swelling Properties
journal, April 2010
- Segad, M.; Jönsson, Bo; Åkesson, T.
- Langmuir, Vol. 26, Issue 8
The Electrical Double Layer of a Disk-Shaped Clay Mineral Particle: Effects of Electrolyte Properties and Surface Charge Density
journal, March 1996
- Chang, Fang-Ru Chou; Sposito, Garrison
- Journal of Colloid and Interface Science, Vol. 178, Issue 2
Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale
journal, July 2013
- Zhang, Cui; Gygi, François; Galli, Giulia
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 15
The missing term in effective pair potentials
journal, November 1987
- Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
- The Journal of Physical Chemistry, Vol. 91, Issue 24
Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States
journal, January 2006
- Tambach, Tim J.; Bolhuis, Peter G.; Hensen, Emiel J. M.
- Langmuir, Vol. 22, Issue 3
E FFECTIVE I NTERACTIONS B ETWEEN E LECTRIC D OUBLE L AYERS
journal, October 2000
- Hansen, Jean-Pierre; Löwen, Hartmut
- Annual Review of Physical Chemistry, Vol. 51, Issue 1
Electrical Theory of Clay Swelling
journal, September 1994
- Smalley, M. V.
- Langmuir, Vol. 10, Issue 9
Assembly of clay mineral platelets, tactoids, and aggregates: Effect of mineral structure and solution salinity
journal, April 2020
- Dor, Maoz; Levi-Kalisman, Yael; Day-Stirrat, Ruarri J.
- Journal of Colloid and Interface Science, Vol. 566
Computer simulations of NaCl association in polarizable water
journal, March 1994
- Smith, David E.; Dang, Liem X.
- The Journal of Chemical Physics, Vol. 100, Issue 5
A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions †
journal, April 2005
- Ensing, Bernd; Laio, Alessandro; Parrinello, Michele
- The Journal of Physical Chemistry B, Vol. 109, Issue 14
Multi-scale approach for modeling stability, aggregation, and network formation of nanoparticles suspended in aqueous solutions
journal, January 2019
- Cardellini, Annalisa; Alberghini, Matteo; Govind Rajan, Ananth
- Nanoscale, Vol. 11, Issue 9
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Consistent dielectric properties of the simple point charge and extended simple point charge water models at 277 and 300 K
journal, February 1994
- Smith, Paul E.; van Gunsteren, Wilfred F.
- The Journal of Chemical Physics, Vol. 100, Issue 4
Dendronized Polymers: Synthesis, Characterization, Assembly at Interfaces, and Manipulation
journal, March 2000
- Schlüter, A. Dieter; Rabe, Jürgen P.
- Angewandte Chemie International Edition, Vol. 39, Issue 5, p. 864-883
Constitutive equations for coupled flows in clay materials: COUPLED FLOWS IN CLAYS
journal, May 2011
- Revil, A.; Woodruff, W. F.; Lu, N.
- Water Resources Research, Vol. 47, Issue 5
The origin of facet selectivity and alignment in anatase TiO 2 nanoparticles in electrolyte solutions: implications for oriented attachment in metal oxides
journal, January 2016
- Sushko, M. L.; Rosso, K. M.
- Nanoscale, Vol. 8, Issue 47
An In Situ Time-Resolved XRD-PSD Investigation into Na-Montmorillonite Interlayer and Particle Rearrangement During Dehydration
journal, April 2004
- Wilson, James; Cuadros, Javier; Cressey, Gordon
- Clays and Clay Minerals, Vol. 52, Issue 2
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
journal, November 2008
- Laio, Alessandro; Gervasio, Francesco L.
- Reports on Progress in Physics, Vol. 71, Issue 12
Colloid Stability of Clays Using Photon Correlation Spectroscopy
journal, January 1984
- Novich, B. E.
- Clays and Clay Minerals, Vol. 32, Issue 5
Molecular Dynamics Simulations of Water Structure and Diffusion in a 1 nm Diameter Silica Nanopore as a Function of Surface Charge and Alkali Metal Counterion Identity
journal, July 2018
- Collin, Marie; Gin, Stéphane; Dazas, Baptiste
- The Journal of Physical Chemistry C, Vol. 122, Issue 31
Combined Salt and Temperature Impact on Montmorillonite Hydration
journal, August 2013
- Svensson, Per Daniel; Hansen, Staffan
- Clays and Clay Minerals, Vol. 61, Issue 4
Molecular Simulations of the Pressure, Temperature, and Chemical Potential Dependencies of Clay Swelling †
journal, October 2006
- Smith, David E.; Wang, Yu; Chaturvedi, A.
- The Journal of Physical Chemistry B, Vol. 110, Issue 40
Influence of layer charge on swelling of smectites
journal, October 2006
- Laird, David A.
- Applied Clay Science, Vol. 34, Issue 1-4
Interaction of Nanometric Clay Platelets
journal, October 2008
- Jönsson, Bo; Labbez, C.; Cabane, B.
- Langmuir, Vol. 24, Issue 20
Ion adsorption and diffusion in smectite: Molecular, pore, and continuum scale views
journal, March 2016
- Tinnacher, Ruth M.; Holmboe, Michael; Tournassat, Christophe
- Geochimica et Cosmochimica Acta, Vol. 177
Formation and Restacking of Disordered Smectite Osmotic Hydrates
journal, December 2015
- Gilbert, Benjamin; Comolli, Luis R.; Tinnacher, Ruth M.
- Clays and Clay Minerals, Vol. 63, Issue 6
Molecular dynamics simulations of cesium adsorption on illite nanoparticles
journal, March 2017
- Lammers, Laura N.; Bourg, Ian C.; Okumura, Masahiko
- Journal of Colloid and Interface Science, Vol. 490
Modeling the acid–base surface chemistry of montmorillonite
journal, August 2007
- Bourg, Ian C.; Sposito, Garrison; Bourg, Alain C. M.
- Journal of Colloid and Interface Science, Vol. 312, Issue 2
Evidence for Non-DLVO Hydration Interactions in Solutions of the Protein Apoferritin
journal, February 2000
- Petsev, Dimiter N.; Vekilov, Peter G.
- Physical Review Letters, Vol. 84, Issue 6
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
journal, January 2004
- Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G.
- The Journal of Physical Chemistry B, Vol. 108, Issue 4
Ion-Specific and pH-Dependent Hydration of Mica–Electrolyte Interfaces
journal, April 2019
- van Lin, Simone R.; Grotz, Kara K.; Siretanu, Igor
- Langmuir, Vol. 35, Issue 17
Molecular layering of water in thin films between mica surfaces and its relation to hydration forces
journal, October 1984
- Pashley, Richard M.; Israelachvili, Jacob N.
- Journal of Colloid and Interface Science, Vol. 101, Issue 2
Crystalline Swelling of Montmorillonite: Manner of Swelling of Montmorillonite
journal, February 1954
- Norrish, K.
- Nature, Vol. 173, Issue 4397
The dielectric constant of water. Computer simulations with the MCY potential
journal, June 1985
- Neumann, Martin
- The Journal of Chemical Physics, Vol. 82, Issue 12
Electrostatic correlations: from plasma to biology
journal, September 2002
- Levin, Yan
- Reports on Progress in Physics, Vol. 65, Issue 11
Structure and function of the cytoplasmic domain of band 3: center of erythrocyte membrane—peripheral protein interactions
journal, September 1986
- Low, Philip S.
- Biochimica et Biophysica Acta (BBA) - Reviews on Biomembranes, Vol. 864, Issue 2
Sediment formation by Brownian dynamics simulation: Effect of colloidal and hydrodynamic interactions on the sediment structure
journal, October 1986
- Ansell, Geoffrey C.; Dickinson, Eric
- The Journal of Chemical Physics, Vol. 85, Issue 7
Clay, Water, and Salt: Controls on the Permeability of Fine-Grained Sedimentary Rocks
journal, August 2017
- Bourg, Ian C.; Ajo-Franklin, Jonathan B.
- Accounts of Chemical Research, Vol. 50, Issue 9
Mesoscale properties of clay aggregates from potential of mean force representation of interactions between nanoplatelets
journal, April 2014
- Ebrahimi, Davoud; Whittle, Andrew J.; Pellenq, Roland J. -M.
- The Journal of Chemical Physics, Vol. 140, Issue 15
Molecular layering of water at surfaces and origin of repulsive hydration forces
journal, November 1983
- Israelachvili, Jacob N.; Pashley, Richard M.
- Nature, Vol. 306, Issue 5940
Quantifying the Molecular-Scale Aqueous Response to the Mica Surface
journal, August 2017
- Prakash, Arushi; Pfaendtner, Jim; Chun, Jaehun
- The Journal of Physical Chemistry C, Vol. 121, Issue 34
Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions
journal, August 2011
- Bourg, Ian C.; Sposito, Garrison
- Journal of Colloid and Interface Science, Vol. 360, Issue 2
Dipole moment fluctuation formulas in computer simulations of polar systems
journal, November 1983
- Neumann, Martin
- Molecular Physics, Vol. 50, Issue 4
DLVO and hydration forces between mica surfaces in Li+, Na+, K+, and Cs+ electrolyte solutions: A correlation of double-layer and hydration forces with surface cation exchange properties
journal, October 1981
- Pashley, R. M.
- Journal of Colloid and Interface Science, Vol. 83, Issue 2
Ion specific hydration in nano-confined electrical double layers
journal, November 2017
- Zachariah, Z.; Espinosa-Marzal, R. M.; Heuberger, M. P.
- Journal of Colloid and Interface Science, Vol. 506
Molecular Dynamics Simulations of Water and Sodium Diffusion in Smectite Interlayer Nanopores as a Function of Pore Size and Temperature
journal, December 2013
- Holmboe, Michael; Bourg, Ian C.
- The Journal of Physical Chemistry C, Vol. 118, Issue 2
Density-functional theory for attraction between like-charged plates
journal, December 1999
- Diehl, Alexandre; Tamashiro, M. N.; Barbosa, Marcia C.
- Physica A: Statistical Mechanics and its Applications, Vol. 274, Issue 3-4
Estimation of Montmorillonite Swelling Pressure: A Molecular Dynamics Approach
journal, August 2015
- Sun, Linlin; Hirvi, Janne T.; Schatz, Timothy
- The Journal of Physical Chemistry C, Vol. 119, Issue 34
Escaping free-energy minima
journal, September 2002
- Laio, A.; Parrinello, M.
- Proceedings of the National Academy of Sciences, Vol. 99, Issue 20
Diffuse Double-Layer Models, Long-Range Forces, and Ordering in Clay Colloids
journal, January 2002
- McBride, M. B.; Baveye, P.
- Soil Science Society of America Journal, Vol. 66, Issue 4
Short- and Long-Range Attractive Forces That Influence the Structure of Montmorillonite Osmotic Hydrates
journal, November 2016
- Tester, Chantel C.; Aloni, Shaul; Gilbert, Benjamin
- Langmuir, Vol. 32, Issue 46
Exploring the influence of organic species on pre- and post-nucleation calcium carbonate
journal, January 2012
- Raiteri, Paolo; Demichelis, Raffaella; Gale, Julian D.
- Faraday Discussions, Vol. 159
Effect of clay–water interactions on clay swelling by X-ray diffraction
journal, September 2007
- Amorim, C. L. G.; Lopes, R. T.; Barroso, R. C.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 580, Issue 1