391
Views
17
CrossRef citations to date
0
Altmetric
Original Articles

Molecular simulation of swelling and structure for Na-Wyoming montmorillonite in supercritical CO2

&
Pages 1063-1070 | Received 17 Oct 2010, Accepted 09 Dec 2010, Published online: 05 Jul 2011

References

  • van Olphen , H. 1977 . Clay Colloid Chemistry , New York : Wiley .
  • Teng , B.K.G. 1974 . The Chemistry of Clay-Organic Reactions , New York : Wiley .
  • Bleam , W.F. 1993 . Atomic theories of phyllosilicates: Quantum chemistry, statistical mechanics, electrostatic theory, and crystal chemistry . Rev. Geophys. , 31 : 51 – 73 .
  • Chen , B. , Evans , J.RG. , Greenwell , H.C. , Boulet , P. , Coveney , P.V. , Bowden , A.A. and Whiting , A. 2008 . A critical appraisal of polymer–clay nanocomposites . Chem. Soc. Rev. , 37 : 568 – 594 .
  • Serhatkulu , G.K. , Dilek , C. and Gulari , E. 2006 . Supercritical CO2 intercalation of layered silicates . J. Supercrit. Fluids , 39 : 264 – 270 .
  • Podsiadlo , P. , Kaushik , A.K. , Arruda , E.M. , Waas , A.M. , Shim , B.S. , Xu , J. , Nandivada , H. , Pumplin , B.G. , Lahann , J. , Ramamoorthy , A. and Kotov , N.A. 2007 . Ultra-strong and stiff layered polymer nanocomposites . Science , 318 : 80 – 83 .
  • Zeng , H. , Yu , A.B. and Lu , G.Q. 2008 . Multiscale modeling and simulation of polymer nanocomposites . Prog. Polym. Sci. , 33 : 191 – 269 .
  • Naveau , E. , Calberg , C. , Detrembleur , C. , Bourbigot , S. , Jerome , C. and Alexandre , M. 2009 . Supercritical CO2 as an efficient medium for layered silicate organomodification: Preparation of thermally stable organoclays and dispersion in polyamide 6 . Polymer , 50 : 1438 – 1446 .
  • Zerda , A. , Caskey , T.C. and Lesser , A.J. 2003 . Highly concentrated, intercalated silicate nanocomposites: Synthesis and characterization . Macromolecules , 36 : 1603 – 1608 .
  • Zhao , Q. and Samulski , E.T. 2005 . In situ polymerization of poly(methyl methacrylate)/clay nanocomposites in supercritical carbon dioxide . Macromolecules , 38 : 7967 – 7971 .
  • Manitiu , M. , Bellair , R.J. , Horsch , S. , Gulari , E. and Kannan , R.M. 2008 . Supercritical carbon dioxide-processed dispersed polystyrene-clay nanocomposites . Macromolecules , 41 : 8038 – 8046 .
  • Greenwell , H.C. , Jones , W. , Coveney , P.V. and Stackhouse , S. 2006 . On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective . J. Mater. Chem. , 16 : 708 – 723 .
  • Whitley , H.D. and Smith , D.E. 2004 . Free energy, energy, and entropy of swelling in Cs-, Na-, and Sr-montmorillonite clays . J. Chem. Phys. , 120 : 5387 – 5395 .
  • Karaborni , S. , Smit , B. , Heidug , W. , Urai , J. and van Oort , E. 1996 . The swelling of clays: Molecular simulations of the hydration of montmorillonite . Science , 271 : 1102 – 1104 .
  • Chavez-Paez , M. , van Workum , K. , de Pablo , L. and de Pablo , J.J. 2001 . Monte Carlo simulations of Wyoming sodium montmorillonite hydrates . J. Chem. Phys. , 114 : 1405 – 1413 .
  • Liu , X.D. and Lu , X.C. 2006 . A thermodynamic understanding of clay-swelling inhibition by potassium ions . Angew. Chem. Int. Ed. , 45 : 6300 – 6303 .
  • de Pablo , L. , Chavez , M.L. and de Pablo , J.J. 2005 . Stability of Na-, K-, and Ca-montmorillonite at high temperatures and pressures: A Monte Carlo simulation . Langmuir , 21 : 10874 – 10884 .
  • Chavez , M.L. , de Pablo , L. and de Pablo , J.J. 2004 . Monte Carlo molecular simulation of the hydration of K-montmorillonite at 353 K and 625 bar . Langmuir , 20 : 10764 – 10770 .
  • Rutkai , G. and Kristof , T. 2008 . Molecular simulation study of intercalation of small molecules in kaolinite . Chem. Phys. Lett. , 462 : 269 – 274 .
  • Odriozola , G. , Aguilar , J.F. and López-Lemus , J. 2004 . Na-montmorillonite hydrates under ethane rich reservoirs: NPzzT and μPzzT simulations . J. Chem. Phys. , 121 : 4266 – 4275 .
  • Meleshyn , A. and Bunnenberg , C. 2005 . Swelling of Na/Mg-montmorillonites and hydration of interlayer cations: A Monte Carlo study . J. Chem. Phys. , 123 074706
  • Rutkai , G. , Makó , É. and Kristóf , T. 2009 . Simulation and experimental study of intercalation of urea in kaolinite . J. Colloid Interface Sci. , 334 : 65 – 69 .
  • Chávez-Páez , M. , de pablo , L. and de Pablo , J.J. 2001 . Monte Carlo simulations of Ca-montmorillonite hydrates . J. Chem. Phys. , 114 : 10948 – 10953 .
  • Skipper , N.T. , Chang , F.-R.C. and Sposito , G. 1995 . Monte Carlo simulations of interlayer molecular structure in swelling clay minerals. 1. Methodology . Clays Clay Miner. , 43 : 285 – 293 .
  • Skipper , N.T. , Chang , F.-R.C. and Sposito , G. 1995 . Monte Carlo simulations of interlayer molecular structure in swelling clay minerals. 2 . Monolayer hydrates, Clays Clay Miner. , 43 : 294 – 303 .
  • He , H.P. , Galy , J. and Gerard , J.-F. 2005 . Molecular simulation of the interlayer structure and the mobility of alkyl chains in HDTMA+/montmorillonite hybrids . J. Phys. Chem. B , 109 : 13301 – 13306 .
  • Cygan , R.T. , Liang , J.J. and Kalinichev , A.G. 2004 . Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field . J. Phys. Chem. B , 108 : 1255 – 1266 .
  • Harris , J.G. and Yung , K.H. 1995 . Carbon dioxide's liquid–vapor coexistence curve and critical properties as predicted by a simple molecular model . J. Phys. Chem. , 99 : 12021 – 12024 .
  • Chatzis , G. and Samios , J. 2003 . Binary mixtures of supercritical carbon dioxide with methanol. A molecular dynamics simulation study . Chem. Phys. Lett. , 374 : 187 – 193 .
  • Jiang , J.W. and Sandler , S.I. 2003 . Nitrogen adsorption on carbon nanotube bundles: Role of the external surface . Phys. Rev. B , 68 245412
  • Mcgrother , S.C. and Gubbins , K.E. 1999 . Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores . Mol. Phys. , 97 : 955 – 965 .
  • Sadus , R.J. 1999 . Molecular Simulation of Fluids Theory, Algorithms and Object-Orientation , Amsterdam : Elsevier .
  • Panagiotopoulos , A.Z. 1987 . Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble . Mol. Phys. , 61 : 813 – 826 .
  • Leach , A.R. 1996 . Molecular Modelling Principles and Applications , London : Longman .
  • Liu , L.L. , Yang , X.N. and Xu , Z.J. 2008 . Gibbs ensemble Monte Carlo simulation of adsorption for model surfactant solution in confined slit pores . J. Chem. Phys. , 128 184712
  • Smit , B. , Karaborni , S. and Siepmann , J.L. 1995 . Computer simulations of vapor-liquid phase equilibria of n-alkanes . J. Chem. Phys. , 102 : 2126 – 2140 .
  • Shroll , R.M. and Smith , D.E. 1999 . Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling . J. Chem. Phys. , 111 : 9025 – 9033 .
  • Tambach , T.J. , Hensen , E.J.M. and Smit , B. 2004 . Molecular simulations of swelling clay minerals . J. Phys. Chem. B , 108 : 7586 – 7596 .
  • Boek , E.S. , Coveney , P.V. and Skipper , N.T. 1995 . Molecular modeling of clay hydration: A study of hysteresis loops in the swelling curves of sodium montmorillonites . Langmuir , 11 : 4629 – 4631 .
  • Odriozola , G. and Guevara-Rodríguez , F.deJ. 2004 . Na-Montmorillonite hydrates under basin conditions: Hybrid Monte Carlo and molecular dynamics simulations . Langmuir , 20 : 2010 – 2016 .
  • Fu , M.H. , Zhang , Z.Z. and Low , P.F. 1990 . Changes in the properties of a montmorillonite-water system during the adsorption and desorption of water: Hysteresis . Clays Clay Miner. , 38 : 485 – 492 .
  • Smith , D.E. 1998 . Molecular computer simulations of the swelling properties and interlayer structure of cesium montmorillonite . Langmuir , 14 : 5959 – 5967 .
  • Greathouse , J.A. and Storm , E.W. 2002 . Calcium hydration on montmorillonite clay surfaces studied by Monte Carlo simulation . Mol. Sci. , 28 : 633 – 647 .
  • Cygan , R.T. , Guggenheim , S. and van Groos , A.F.K. 2004 . Molecular models for the intercalation of methane hydrate complexes in montmorillonite clay . J. Phys. Chem. B , 108 : 15141 – 15149 .
  • Pires , J. , Bestilleiro , M. , Pinto , M. and Gil , A. 2008 . Selective adsorption of carbon dioxide, methane and ethane by porous clays heterostructures . Sep. Purif. Technol. , 61 : 161 – 167 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.