Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

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

Abstract

Grand Canonical Molecular Dynamics (GCMD) simulations were performed to investigate the intercalation of CO2 and H2O molecules in the interlayers of the smectite clay, Na-hectorite, at temperatures and pressures relevant to petroleum reservoir and geological carbon sequestration conditions and in equilibrium with H2O-saturated CO2. The computed adsorption isotherms indicate that CO2 molecules enter the interlayer space of Na-hectorite only when it is hydrated with approximately three H2O molecules per unit cell. The computed immersion energies show that the bilayer hydrate structure (2WL) contains less CO2 than the monolayer structure (1WL) but that the 2WL hydrate is the most thermodynamically stable state, consistent with experimental results for a similar Na-montmorillonite smectite. Under all T and P conditions examined (323–368 K and 90–150 bar), the CO2 molecules are adsorbed at the midplane of clay interlayers for the 1WL structure and closer to one of the basal surfaces for the 2WL structure. Interlayer CO2 molecules are dynamically less restricted in the 2WL structures. The CO2 molecules are preferentially located near basal surface oxygen atoms and H2O molecules rather than in coordination with Na+ ions. Accounting for the orientation and flexibility of the structural -OH groups of the clay layer has a significant effectmore » on the details of the computed structure and dynamics of H2O and CO2 molecules but does not affect the overall trends with changing basal spacing or the principal structural and dynamical conclusions. Temperature and pressure in the ranges examined have little effect on the principal structural and energetic conclusions, but the rates of dynamical processes increase with increasing temperature, as expected.« less

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4];  [5]
+ Show Author Affiliations
  1. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry
  2. Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry; Univ. College London, London (United Kingdom). Dept. of Chemical Engineering
  3. St. Mary’s College of Maryland, St. Mary's City, MD (United States). Dept. of Chemistry and Biochemistry
  4. Subatomic Physics and Associated Technologies (SUBATECH) Lab., Nantes (France). Inst. Mines-Télécom Atlantique
  5. Michigan State Univ., East Lansing, MI (United States). College of Natural Science
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1482389
Grant/Contract Number:  
FG02-08ER15929; FG02-10ER16128
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 121; Journal Issue: 44; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Loganathan, Narasimhan, Yazaydin, A. Ozgur, Bowers, Geoffrey M., Kalinichev, Andrey G., and Kirkpatrick, R. James. Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b06825.
Copy to clipboard
Loganathan, Narasimhan, Yazaydin, A. Ozgur, Bowers, Geoffrey M., Kalinichev, Andrey G., & Kirkpatrick, R. James. Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite. United States. https://doi.org/10.1021/acs.jpcc.7b06825
Copy to clipboard
Loganathan, Narasimhan, Yazaydin, A. Ozgur, Bowers, Geoffrey M., Kalinichev, Andrey G., and Kirkpatrick, R. James. Wed . "Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite". United States. https://doi.org/10.1021/acs.jpcc.7b06825. https://www.osti.gov/servlets/purl/1482389.
Copy to clipboard
@article{osti_1482389,
title = {Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite},
author = {Loganathan, Narasimhan and Yazaydin, A. Ozgur and Bowers, Geoffrey M. and Kalinichev, Andrey G. and Kirkpatrick, R. James},
abstractNote = {Grand Canonical Molecular Dynamics (GCMD) simulations were performed to investigate the intercalation of CO2 and H2O molecules in the interlayers of the smectite clay, Na-hectorite, at temperatures and pressures relevant to petroleum reservoir and geological carbon sequestration conditions and in equilibrium with H2O-saturated CO2. The computed adsorption isotherms indicate that CO2 molecules enter the interlayer space of Na-hectorite only when it is hydrated with approximately three H2O molecules per unit cell. The computed immersion energies show that the bilayer hydrate structure (2WL) contains less CO2 than the monolayer structure (1WL) but that the 2WL hydrate is the most thermodynamically stable state, consistent with experimental results for a similar Na-montmorillonite smectite. Under all T and P conditions examined (323–368 K and 90–150 bar), the CO2 molecules are adsorbed at the midplane of clay interlayers for the 1WL structure and closer to one of the basal surfaces for the 2WL structure. Interlayer CO2 molecules are dynamically less restricted in the 2WL structures. The CO2 molecules are preferentially located near basal surface oxygen atoms and H2O molecules rather than in coordination with Na+ ions. Accounting for the orientation and flexibility of the structural -OH groups of the clay layer has a significant effect on the details of the computed structure and dynamics of H2O and CO2 molecules but does not affect the overall trends with changing basal spacing or the principal structural and dynamical conclusions. Temperature and pressure in the ranges examined have little effect on the principal structural and energetic conclusions, but the rates of dynamical processes increase with increasing temperature, as expected.},
doi = {10.1021/acs.jpcc.7b06825},
journal = {Journal of Physical Chemistry. C},
number = 44,
volume = 121,
place = {United States},
year = {Wed Oct 11 00:00:00 EDT 2017},
month = {Wed Oct 11 00:00:00 EDT 2017}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpcc.7b06825
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 28 works
Citation information provided by
Web of Science

Figures / Tables:

Figure 1 Figure 1: Average number of intercalated CO2 and H2O molecules in the Na-hectorite interlayers per unit cell as functions of interlayer basal spacing at different combinations of simulated T and P. Note that the CO2 data are expanded (see the right hand y axis) since a small number of CO2more » are present in the interlayer relative to the interlayer H2O at most conditions. Color code: black – 323K; red – 348K; green – 368K. Figure d is for simulations at 90 bar using fixed structural -OH groups. The error bars show the 95% confidence level.« less
All figures and tables (8 total)
Save / Share:
Export Metadata
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:

S TORAGE OF F OSSIL F UEL -D ERIVED C ARBON D IOXIDE B ENEATH THE S URFACE OF THE E ARTH
journal, November 2001

A Guide to CO2 Sequestration
journal, June 2003

CO2 Sequestration in Deep Sedimentary Formations
journal, October 2008

CO2 storage capacity estimation: Methodology and gaps
journal, October 2007

  • Bachu, Stefan; Bonijoly, Didier; Bradshaw, John
  • International Journal of Greenhouse Gas Control, Vol. 1, Issue 4
  • DOI: 10.1016/S1750-5836(07)00086-2

Geochemical Impacts to Groundwater from Geologic Carbon Sequestration: Controls on pH and Inorganic Carbon Concentrations from Reaction Path and Kinetic Modeling
journal, June 2010

  • Wilkin, Richard T.; DiGiulio, Dominic C.
  • Environmental Science & Technology, Vol. 44, Issue 12
  • DOI: 10.1021/es100559j

A Quantitative Model for Ion Diffusion in Compacted Bentonite
journal, December 1998

Diffusion-driven transport in clayrock formations
journal, February 2012

Modeling and simulation of pore-scale multiphase fluid flow and reactive transport in fractured and porous media
journal, January 2009

  • Meakin, Paul; Tartakovsky, Alexandre M.
  • Reviews of Geophysics, Vol. 47, Issue 3
  • DOI: 10.1029/2008RG000263

In Situ 13 C and 23 Na Magic Angle Spinning NMR Investigation of Supercritical CO 2 Incorporation in Smectite–Natural Organic Matter Composites
journal, February 2014

  • Bowers, Geoffrey M.; Hoyt, David W.; Burton, Sarah D.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 7
  • DOI: 10.1021/jp410535d

Role of Cations in CO 2 Adsorption, Dynamics, and Hydration in Smectite Clays under in Situ Supercritical CO 2 Conditions
journal, December 2016

  • Bowers, Geoffrey M.; Schaef, H. Todd; Loring, John S.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 1
  • DOI: 10.1021/acs.jpcc.6b11542

Near-infrared spectroscopic investigation of water in supercritical CO2 and the effect of CaCl2
journal, January 2013

Interaction of carbon dioxide with Na-exchanged montmorillonite at pressures to 640bars: Implications for CO2 sequestration
journal, May 2012

  • Giesting, Paul; Guggenheim, Stephen; Koster van Groos, August F.
  • International Journal of Greenhouse Gas Control, Vol. 8
  • DOI: 10.1016/j.ijggc.2012.01.011

Microstructural Response of Variably Hydrated Ca-rich Montmorillonite to Supercritical CO 2
journal, June 2014

  • Lee, Mal-Soon; McGrail, B. Peter; Glezakou, Vassiliki-Alexandra
  • Environmental Science & Technology, Vol. 48, Issue 15
  • DOI: 10.1021/es5005889

In Situ X-ray Diffraction Study of Na + Saturated Montmorillonite Exposed to Variably Wet Super Critical CO 2
journal, March 2012

  • Ilton, Eugene S.; Schaef, H. Todd; Qafoku, Odeta
  • Environmental Science & Technology, Vol. 46, Issue 7
  • DOI: 10.1021/es300234v

X-ray Diffraction Study of K- and Ca-Exchanged Montmorillonites in CO 2 Atmospheres
journal, April 2012

  • Giesting, Paul; Guggenheim, Stephen; Koster van Groos, August F.
  • Environmental Science & Technology, Vol. 46, Issue 10
  • DOI: 10.1021/es3005865

An Integrated Experimental System for Solid-Gas-Liquid Environmental Cells
journal, December 2014

CO 2 Sorption to Subsingle Hydration Layer Montmorillonite Clay Studied by Excess Sorption and Neutron Diffraction Measurements
journal, August 2012

  • Rother, Gernot; Ilton, Eugene S.; Wallacher, Dirk
  • Environmental Science & Technology, Vol. 47, Issue 1
  • DOI: 10.1021/es301382y

In situ XRD study of Ca2+ saturated montmorillonite (STX-1) exposed to anhydrous and wet supercritical carbon dioxide
journal, January 2012

Evidence of irreversible CO2 intercalation in montmorillonite
journal, May 2013

Competitive sorption of CO2 and H2O in 2:1 layer phyllosilicates
journal, July 2015

  • Schaef, Herbert T.; Loring, John S.; Glezakou, Vassiliki-Alexandra
  • Geochimica et Cosmochimica Acta, Vol. 161
  • DOI: 10.1016/j.gca.2015.03.027

Cation Exchange at the Mineral−Water Interface: H 3 O + /K + Competition at the Surface of Nano-Muscovite
journal, September 2008

  • Bowers, Geoffrey M.; Bish, David L.; Kirkpatrick, R. James
  • Langmuir, Vol. 24, Issue 18
  • DOI: 10.1021/la8021112

Molecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite
journal, February 2014

  • Teich-McGoldrick, Stephanie L.; Greathouse, Jeffery A.; Cygan, Randall T.
  • Molecular Simulation, Vol. 40, Issue 7-9
  • DOI: 10.1080/08927022.2013.838675

Alkali Metal and H 2 O Dynamics at the Smectite/Water Interface
journal, October 2011

  • Bowers, Geoffrey M.; Singer, Jared W.; Bish, David L.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 47
  • DOI: 10.1021/jp2072167

Water Dynamics in Hectorite Clays: Infuence of Temperature Studied by Coupling Neutron Spin Echo and Molecular Dynamics
journal, April 2011

  • Marry, Virginie; Dubois, Emmanuelle; Malikova, Natalie
  • Environmental Science & Technology, Vol. 45, Issue 7
  • DOI: 10.1021/es1031932

The structural environments of cations adsorbed onto clays: 133Cs variable-temperature MAS NMR spectroscopic study of hectorite
journal, June 1990

  • Weiss, Charles Arthur; Kirkpatrick, R. James; Altaner, Stephen P.
  • Geochimica et Cosmochimica Acta, Vol. 54, Issue 6
  • DOI: 10.1016/0016-7037(90)90398-5

Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite
journal, March 2013

  • Morrow, Christin P.; Yazaydin, A. Özgür; Krishnan, Marimuthu
  • The Journal of Physical Chemistry C, Vol. 117, Issue 10
  • DOI: 10.1021/jp312286g

Water Structure and Dynamics in Smectites: X-ray Diffraction and 2 H NMR Spectroscopy of Mg–, Ca–, Sr–, Na–, Cs–, and Pb–Hectorite
journal, April 2016

  • Reddy, U. Venkateswara; Bowers, Geoffrey M.; Loganathan, Narasimhan
  • The Journal of Physical Chemistry C, Vol. 120, Issue 16
  • DOI: 10.1021/acs.jpcc.6b03431

Water diffusion in a synthetic hectorite by neutron scattering—beyond the isotropic translational model
journal, February 2008

Structure, Energetics, and Dynamics of Cs + and H 2 O in Hectorite: Molecular Dynamics Simulations with an Unconstrained Substrate Surface
journal, May 2016

  • Loganathan, Narasimhan; Yazaydin, A. Ozgur; Bowers, Geoffrey M.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 19
  • DOI: 10.1021/acs.jpcc.6b01016

Multiscale Water Dynamics within Dense Clay Sediments Probed by 2 H Multiquantum NMR Relaxometry and Two-Time Stimulated Echo NMR Spectroscopy
journal, December 2013

  • Porion, Patrice; Faugère, Anne Marie; Delville, Alfred
  • The Journal of Physical Chemistry C, Vol. 117, Issue 49
  • DOI: 10.1021/jp4093354

Cation and Water Structure, Dynamics, and Energetics in Smectite Clays: A Molecular Dynamics Study of Ca–Hectorite
journal, June 2016

  • Loganathan, Narasimhan; Yazaydin, A. Ozgur; Bowers, Geoffrey M.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 23
  • DOI: 10.1021/acs.jpcc.6b00230

Molecular Simulation of Structure and Diffusion at Smectite–Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores
journal, July 2015

  • Greathouse, Jeffery A.; Hart, David B.; Bowers, Geoffrey M.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 30
  • DOI: 10.1021/acs.jpcc.5b03314

Hydration of Na + , Ni 2+ , and Sm 3+ in the Interlayer of Hectorite: A Quasielastic Neutron Scattering Study
journal, July 2009

  • Sobolev, Oleg; Le Forestier, Lydie; González, Miguel A.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 31
  • DOI: 10.1021/jp903179g

Structural and dynamical relationships of Ca2+ and H2O in smectite/2H2O systems
journal, February 2014

  • Bowers, G. M.; Singer, J. W.; Bish, D. L.
  • American Mineralogist, Vol. 99, Issue 2-3
  • DOI: 10.2138/am.2014.4499

Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study
journal, February 2006

  • Wang, Jianwei; Kalinichev, Andrey G.; Kirkpatrick, R. James
  • Geochimica et Cosmochimica Acta, Vol. 70, Issue 3
  • DOI: 10.1016/j.gca.2005.10.006

Simulations of Clay Mineral Swelling and Hydration:  Dependence upon Interlayer Ion Size and Charge
journal, October 2000

  • Young, Daniel A.; Smith, David E.
  • The Journal of Physical Chemistry B, Vol. 104, Issue 39
  • DOI: 10.1021/jp000146k

Microscopic simulation of structure and dynamics of water and counterions in a monohydrated montmorillonite
journal, August 2002

  • Marry, V.; Turq, P.; Cartailler, T.
  • The Journal of Chemical Physics, Vol. 117, Issue 7
  • DOI: 10.1063/1.1493186

In Situ Molecular Spectroscopic Evidence for CO 2 Intercalation into Montmorillonite in Supercritical Carbon Dioxide
journal, April 2012

  • Loring, John S.; Schaef, Herbert T.; Turcu, Romulus V. F.
  • Langmuir, Vol. 28, Issue 18
  • DOI: 10.1021/la301136w

In Situ Study of CO 2 and H 2 O Partitioning between Na–Montmorillonite and Variably Wet Supercritical Carbon Dioxide
journal, May 2014

  • Loring, John S.; Ilton, Eugene S.; Chen, Jeffrey
  • Langmuir, Vol. 30, Issue 21
  • DOI: 10.1021/la500682t

FT-IR study of CO2 interaction with Na+ exchanged montmorillonite
journal, September 2015

Clay Hydration/dehydration in Dry to Water-saturated Supercritical CO2: Implications for Caprock Integrity
journal, January 2013

Molecular Dynamics Simulations of Carbon Dioxide Intercalation in Hydrated Na-Montmorillonite
journal, May 2013

  • Myshakin, Evgeniy M.; Saidi, Wissam A.; Romanov, Vyacheslav N.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 21
  • DOI: 10.1021/jp312589s

Multiphase Monte Carlo and Molecular Dynamics Simulations of Water and CO 2 Intercalation in Montmorillonite and Beidellite
journal, June 2015

  • Makaremi, Meysam; Jordan, Kenneth D.; Guthrie, George D.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 27
  • DOI: 10.1021/acs.jpcc.5b01754

Molecular Understanding of CO 2 and H 2 O in a Montmorillonite Clay Interlayer under CO 2 Geological Sequestration Conditions
journal, February 2016

Effect of Layer Charge on CO 2 and H 2 O Intercalations in Swelling Clays
journal, October 2016

Carbon Dioxide in Montmorillonite Clay Hydrates: Thermodynamics, Structure, and Transport from Molecular Simulation
journal, August 2010

  • Botan, Alexandru; Rotenberg, Benjamin; Marry, Virginie
  • The Journal of Physical Chemistry C, Vol. 114, Issue 35
  • DOI: 10.1021/jp1043305

Molecular dynamics modeling of carbon dioxide, water and natural organic matter in Na-hectorite
journal, January 2015

  • Yazaydin, A. Ozgur; Bowers, Geoffrey M.; Kirkpatrick, R. James
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 36
  • DOI: 10.1039/C5CP03552J

Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling
journal, November 1999

  • Shroll, Robert M.; Smith, David E.
  • The Journal of Chemical Physics, Vol. 111, Issue 19
  • DOI: 10.1063/1.480245

Fehlordnung bei Smectiten in Abhängigkeit vom Zwischenschichtkation
journal, March 2003

  • Breu, Josef; Seidl, Wolfgang; Stoll, Alexander
  • Zeitschrift für anorganische und allgemeine Chemie, Vol. 629, Issue 3
  • DOI: 10.1002/zaac.200390083

Geometry and Dynamics of Intercalated Water in Na-Fluorhectorite Clay Hydrates
journal, January 2008

  • Tenório, Rômulo P.; Alme, Lars Ramstad; Engelsberg, Mario
  • The Journal of Physical Chemistry C, Vol. 112, Issue 2
  • DOI: 10.1021/jp0766407

Grand canonical molecular dynamics
journal, December 2003

  • Boinepalli, Sharada; Attard, Phil
  • The Journal of Chemical Physics, Vol. 119, Issue 24
  • DOI: 10.1063/1.1629079

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
journal, February 2015

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
  • DOI: 10.1021/jp0363287

Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field
journal, June 2012

  • Cygan, Randall T.; Romanov, Vyacheslav N.; Myshakin, Evgeniy M.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 24
  • DOI: 10.1021/jp3007574

Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
journal, April 2004

CO2-H2O mixtures in the geological sequestration of CO2. I. Assessment and calculation of mutual solubilities from 12 to 100°C and up to 600 bar
journal, August 2003

  • Spycher, Nicolas; Pruess, Karsten; Ennis-King, Jonathan
  • Geochimica et Cosmochimica Acta, Vol. 67, Issue 16, p. 3015-3031
  • DOI: 10.1016/S0016-7037(03)00273-4

A New Two-Constant Equation of State
journal, February 1976

  • Peng, Ding-Yu; Robinson, Donald B.
  • Industrial & Engineering Chemistry Fundamentals, Vol. 15, Issue 1
  • DOI: 10.1021/i160057a011

Structure, Energetics, and Dynamics of Water Adsorbed on the Muscovite (001) Surface:  A Molecular Dynamics Simulation
journal, August 2005

  • Wang, Jianwei; Kalinichev, Andrey G.; Kirkpatrick, R. James
  • The Journal of Physical Chemistry B, Vol. 109, Issue 33
  • DOI: 10.1021/jp045299c

On the Hydrogen Bonding Structure at the Aqueous Interface of Ammonium-Substituted Mica: A Molecular Dynamics Simulation
journal, February 2013

  • Loganathan, Narasimhan; Kalinichev, Andrey G.
  • Zeitschrift für Naturforschung A, Vol. 68, Issue 1-2
  • DOI: 10.5560/zna.2012-0101

Hydrogen-bond kinetics in liquid water
journal, January 1996

  • Luzar, Alenka; Chandler, David
  • Nature, Vol. 379, Issue 6560
  • DOI: 10.1038/379055a0

Dynamics of Halide Ion−Water Hydrogen Bonds in Aqueous Solutions:  Dependence on Ion Size and Temperature
journal, May 2006

  • Chowdhuri, Snehasis; Chandra, Amalendu
  • The Journal of Physical Chemistry B, Vol. 110, Issue 19
  • DOI: 10.1021/jp057544d

Resolving the hydrogen bond dynamics conundrum
journal, December 2000

  • Luzar, Alenka
  • The Journal of Chemical Physics, Vol. 113, Issue 23
  • DOI: 10.1063/1.1320826

Metal Cation Complexation with Natural Organic Matter in Aqueous Solutions: Molecular Dynamics Simulations and Potentials of Mean Force
journal, October 2010

  • Iskrenova-Tchoukova, Eugenia; Kalinichev, Andrey G.; Kirkpatrick, R. James
  • Langmuir, Vol. 26, Issue 20
  • DOI: 10.1021/la102535n

Smectite fluorination and its impact on interlayer water content and structure: A way to fine tune the hydrophilicity of clay surfaces?
journal, November 2013

Molecular Simulations of Carbon Dioxide and Water: Cation Solvation
journal, July 2012

  • Criscenti, Louise J.; Cygan, Randall T.
  • Environmental Science & Technology, Vol. 47, Issue 1
  • DOI: 10.1021/es301608c

Structure and dynamics of hydrated ions
journal, May 1993

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
journal, June 2017

  • Pouvreau, Maxime; Greathouse, Jeffery A.; Cygan, Randall T.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 27
  • DOI: 10.1021/acs.jpcc.7b05362
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling
    journal, January 2019

    • Loganathan, Narasimhan; Bowers, Geoffrey M.; Ngouana Wakou, Brice F.
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 13
    • DOI: 10.1039/c9cp00851a
      Sort by:
      [ × clear filter / sort ]

      Figures / Tables found in this record:

      Figure 1 (p. 43)figure
      Figure 2 (p. 44)figure
      Figure 3 (p. 45)figure
      Figure 4 (p. 46)figure
      Figure 5 (p. 47)figure
      Figure 6 (p. 48)figure
      Figure 7 (p. 49)figure
      Figure 8 (p. 53)figure
        [ × clear filter / sort ]
        Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

        Similar Records in DOE PAGES and OSTI.GOV collections: