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Title: Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling

Abstract

CRC-MD simulations show that nanopores in shales bounded by clay minerals have a strong preference for CO 2 relative to CH 4 .

Authors:
 [1];  [2];  [3]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]
  1. Department of Chemistry, Michigan State University, East Lansing, USA
  2. Department of Chemistry and Biochemistry, St. Mary's College of Maryland, St. Mary's City, USA
  3. Laboratoire SUBATECH (UMR 6457 – Institut Mines-Télécom Atlantique, Université de Nantes, CNRS/IN2P3), Nantes, France
  4. Department of Chemistry, Michigan State University, East Lansing, USA, Department of Earth and Environmental Sciences
  5. Department of Chemistry, Michigan State University, East Lansing, USA, Department of Chemical Engineering
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1499206
Grant/Contract Number:  
FG02-08ER15929; FG02-10ER16128
Resource Type:
Published Article
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 21 Journal Issue: 13; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Loganathan, Narasimhan, Bowers, Geoffrey M., Ngouana Wakou, Brice F., Kalinichev, Andrey G., Kirkpatrick, R. James, and Yazaydin, A. Ozgur. Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP00851A.
Loganathan, Narasimhan, Bowers, Geoffrey M., Ngouana Wakou, Brice F., Kalinichev, Andrey G., Kirkpatrick, R. James, & Yazaydin, A. Ozgur. Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling. United Kingdom. doi:10.1039/C9CP00851A.
Loganathan, Narasimhan, Bowers, Geoffrey M., Ngouana Wakou, Brice F., Kalinichev, Andrey G., Kirkpatrick, R. James, and Yazaydin, A. Ozgur. Wed . "Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling". United Kingdom. doi:10.1039/C9CP00851A.
@article{osti_1499206,
title = {Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling},
author = {Loganathan, Narasimhan and Bowers, Geoffrey M. and Ngouana Wakou, Brice F. and Kalinichev, Andrey G. and Kirkpatrick, R. James and Yazaydin, A. Ozgur},
abstractNote = {CRC-MD simulations show that nanopores in shales bounded by clay minerals have a strong preference for CO 2 relative to CH 4 .},
doi = {10.1039/C9CP00851A},
journal = {Physical Chemistry Chemical Physics},
number = 13,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9CP00851A

Citation Metrics:
Cited by: 1 work
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Works referenced in this record:

Competitive Adsorption of H 2 O and CO 2 in 2-Dimensional Nanoconfinement: GCMD Simulations of Cs- and Ca-Hectorites
journal, June 2018

  • Loganathan, Narasimhan; Bowers, Geoffrey M.; Yazaydin, A. Ozgur
  • The Journal of Physical Chemistry C, Vol. 122, Issue 41
  • DOI: 10.1021/acs.jpcc.8b06602

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

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

Geochemical modeling of CO2 storage in deep reservoirs: The Weyburn Project (Canada) case study
journal, July 2009


Shales at all scales: Exploring coupled processes in mudrocks
journal, March 2017


Hydrocarbon Behavior at Nanoscale Interfaces
journal, January 2013

  • Cole, D. R.; Ok, S.; Striolo, A.
  • Reviews in Mineralogy and Geochemistry, Vol. 75, Issue 1
  • DOI: 10.2138/rmg.2013.75.16

Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics
journal, November 2007

  • Rotenberg, Benjamin; Marry, Virginie; Vuilleumier, Rodolphe
  • Geochimica et Cosmochimica Acta, Vol. 71, Issue 21
  • DOI: 10.1016/j.gca.2007.08.018

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

Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms
journal, March 2019

  • Pouvreau, Maxime; Greathouse, Jeffery A.; Cygan, Randall T.
  • The Journal of Physical Chemistry C, Vol. 123, Issue 18
  • DOI: 10.1021/acs.jpcc.9b00514

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


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

Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO 2 Intercalation Probed by XRD, NMR, and GCMD Simulations
journal, February 2018

  • Loganathan, Narasimhan; Bowers, Geoffrey M.; Yazaydin, A. Ozgur
  • The Journal of Physical Chemistry C, Vol. 122, Issue 8
  • DOI: 10.1021/acs.jpcc.7b12270

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

Analysis and Implications of the Edge Structure of Dioctahedral Phyllosilicates
journal, January 1988


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

Shale gas reservoir treatment by a CO 2 -based technology
journal, September 2015


Swelling Properties of Montmorillonite and Beidellite Clay Minerals from Molecular Simulation: Comparison of Temperature, Interlayer Cation, and Charge Location Effects
journal, August 2015

  • Teich-McGoldrick, Stephanie L.; Greathouse, Jeffery A.; Jové-Colón, Carlos F.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 36
  • DOI: 10.1021/acs.jpcc.5b03253

Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO 2
journal, October 2017

  • Schaef, Herbert T.; Loganathan, Narasimhan; Bowers, Geoffrey M.
  • ACS Applied Materials & Interfaces, Vol. 9, Issue 42
  • DOI: 10.1021/acsami.7b10590

Mechanistic insight into the displacement of CH 4 by CO 2 in calcite slit nanopores: the effect of competitive adsorption
journal, January 2016


Molecular Simulation Study of Montmorillonite in Contact with Variably Wet Supercritical Carbon Dioxide
journal, March 2017

  • Kadoura, Ahmad; Narayanan Nair, Arun Kumar; Sun, Shuyu
  • The Journal of Physical Chemistry C, Vol. 121, Issue 11
  • DOI: 10.1021/acs.jpcc.7b01027

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Effect of water on methane and carbon dioxide sorption in clay minerals by Monte Carlo simulations
journal, November 2014


Diffusion in Lennard‐Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV‐GCMD)
journal, May 1994

  • Heffelfinger, Grant S.; Swol, Frank van
  • The Journal of Chemical Physics, Vol. 100, Issue 10
  • DOI: 10.1063/1.466849

Capillary rise of water in hydrophilic nanopores
journal, June 2009


Methane and carbon dioxide adsorption in clay-like slit pores by Monte Carlo simulations
journal, December 2013


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

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

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

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

PLUMED 2: New feathers for an old bird
journal, February 2014

  • Tribello, Gareth A.; Bonomi, Massimiliano; Branduardi, Davide
  • Computer Physics Communications, Vol. 185, Issue 2
  • DOI: 10.1016/j.cpc.2013.09.018

Atomic-scale structures of interfaces between phyllosilicate edges and water
journal, March 2012


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

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

Chemical and Hydrodynamic Mechanisms for Long-Term Geological Carbon Storage
journal, June 2014

  • Altman, Susan J.; Aminzadeh, Behdad; Balhoff, Matthew T.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 28
  • DOI: 10.1021/jp5006764

Molecular simulation of preferential adsorption of CO 2 over CH 4 in Na-montmorillonite clay material
journal, November 2015


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


Molecular Dynamics Study of CO 2 and H 2 O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite
journal, October 2017

  • Loganathan, Narasimhan; Yazaydin, A. Ozgur; Bowers, Geoffrey M.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 44
  • DOI: 10.1021/acs.jpcc.7b06825

A Cannibalistic Approach to Grand Canonical Crystal Growth
journal, March 2018

  • Karmakar, Tarak; Piaggi, Pablo M.; Perego, Claudio
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 5
  • DOI: 10.1021/acs.jctc.8b00191

Supercritical fluid behavior at nanoscale interfaces: Implications for CO 2 sequestration in geologic formations
journal, March 2010


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

Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation
journal, January 2017

  • Ozcan, Aydin; Perego, Claudio; Salvalaglio, Matteo
  • Chemical Science, Vol. 8, Issue 5
  • DOI: 10.1039/C6SC04978H

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

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

Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals
journal, March 2016

  • Okhotnikov, Kirill; Charpentier, Thibault; Cadars, Sylvian
  • Journal of Cheminformatics, Vol. 8, Issue 1
  • DOI: 10.1186/s13321-016-0129-3

Molecular insight into the micro-behaviors of CH 4 and CO 2 in montmorillonite slit-nanopores
journal, May 2017


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 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

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

Molecular Insights into the Enhanced Shale Gas Recovery by Carbon Dioxide in Kerogen Slit Nanopores
journal, May 2017


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

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

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

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

Preferential Adsorption from Liquid Water–Ethanol Mixtures in Alumina Pores
journal, June 2014

  • Phan, Anh; Cole, David R.; Striolo, Alberto
  • Langmuir, Vol. 30, Issue 27
  • DOI: 10.1021/la501177t

Aqueous Methane in Slit-Shaped Silica Nanopores: High Solubility and Traces of Hydrates
journal, February 2014

  • Phan, Anh; Cole, David R.; Striolo, Alberto
  • The Journal of Physical Chemistry C, Vol. 118, Issue 9
  • DOI: 10.1021/jp500081t

Carbon dioxide storage potential of shales
journal, July 2008

  • Busch, A.; Alles, S.; Gensterblum, Y.
  • International Journal of Greenhouse Gas Control, Vol. 2, Issue 3
  • DOI: 10.1016/j.ijggc.2008.03.003

Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores
journal, July 2016


Molecular dynamics simulations of solutions at constant chemical potential
journal, April 2015

  • Perego, C.; Salvalaglio, M.; Parrinello, M.
  • The Journal of Chemical Physics, Vol. 142, Issue 14
  • DOI: 10.1063/1.4917200

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

Simulation to Enhance Shale Gas Recovery Using Carbon Dioxide in Silica Nanopores with Different Sizes
journal, July 2017


Ab Initio Study of Sorption on Pyrophyllite:  Structure and Acidity of the Edge Sites
journal, March 2006

  • Churakov, Sergey V.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 9
  • DOI: 10.1021/jp053874m

NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review
journal, July 2015

  • Kirkpatrick, R. James; Kalinichev, Andrey G.; Bowers, Geoffrey M.
  • American Mineralogist, Vol. 100, Issue 7
  • DOI: 10.2138/am-2015-5141

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


Adsorption properties of CH 4 and CO 2 in quartz nanopores studied by molecular simulation
journal, January 2016

  • Sun, Haoyang; Sun, Wenchao; Zhao, Hui
  • RSC Advances, Vol. 6, Issue 39
  • DOI: 10.1039/C6RA05083B