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

Molecular Simulation

Volumn 37, Issue 13, 2011, Pages 1063-1070

  Yang, Nannan ^a   Yang, Xiaoning ^a  

^a NANJING TECH UNIVERSITY   (China)

Author keywords

Molecular simulation; Montmorillonite clay; Structure; Supercritical CO2; Swelling

Indexed keywords

CLAY SURFACES; CLAY SWELLING; GIBBS ENSEMBLE MONTE CARLO SIMULATIONS; IN-VACUUM; INTERLAYER STRUCTURE; MECHANICAL SPACING; MOLECULAR SIMULATIONS; MONTMORILLONITE CLAY; NA-MONTMORILLONITE; SODIUM CATIONS; SUPERCRITICAL CO; SWELLING BEHAVIOUR;

ATMOSPHERIC PRESSURE; CLAY MINERALS; DRIERS (MATERIALS); MOLECULAR STRUCTURE; STRUCTURE (COMPOSITION); SWELLING;

CARBON DIOXIDE;

EID: 81255209251     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2010.547939     Document Type: Article

References (45)

1. H. van Olphen, Clay Colloid Chemistry, Wiley, New York, 1977.
2. B.K.G. Teng, The Chemistry of Clay-Organic Reactions, Wiley, New York, 1974.
3. W.F. Bleam, Atomic theories ofphyllosilicates: Quantum chemistry, statistical mechanics, electrostatic theory, and crystal chemistry, Rev. Geophys. 31 (1993), pp. 51-73. (Pubitemid 23383422)
4. B. Chen, J.RG. Evans, H.C. Greenwell, P. Boulet, P.V. Coveney, A.A. Bowden, and A. Whiting, A critical appraisal of polymer-clay nanocomposites, Chem. Soc. Rev. 37 (2008), pp. 568-594.
5. 2 intercalation of layered silicates, J. Supercrit Fluids 39 (2006), pp. 264-270. (Pubitemid 44636152)
6. P. Podsiadlo, A.K. Kaushik, E.M. Arruda, A.M. Waas, B.S. Shim, J. Xu, H. Nandivada, B.G. Pumplin, J. Lahann, A. Ramamoorthy, and N.A. Kotov, Ultra-strong and stifflayered polymernano composites, Science 318 (2007), pp. 80-83.
7. H. Zeng, A.B. Yu, and G.Q. Lu, Multiscale modeling and simulation of polymer nanocomposites, Prog. Polym. Sci. 33 (2008), pp. 191-269. (Pubitemid 351625299)
8. 2 as an efficient medium for layered silicate organomodification: Preparation ofthermally stable organoclays and dispersion in polyamide 6, Polymer 50 (2009), pp. 1438-1446.
9. A. Zerda, T.C. Caskey, and A.J. Lesser, Highly concentrated, intercalated silicate nanocomposites: Synthesis and characteriz-ation, Macromolecules 36 (2003), pp. 1603-1608.
10. Q. Zhao and E.T. Samulski, In situ polymerization of poly(methyl methacrylate)/clay nanocomposites in supercritical carbon dioxide, Macromolecules 38 (2005), pp. 7967-7971. (Pubitemid 41396678)
11. M. Manitiu, R.J. Bellair, S. Horsch, E. Gulari, and R.M. Kannan, Supercritical carbon dioxide-processed dispersed polystyrene-clay nanocomposites, Macromolecules 41 (2008), pp. 8038-8046.
12. H.C. Greenwell, W. Jones, P.V. Coveney, and S. Stackhouse, On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective, J. Mater. Chem. 16 (2006), pp. 708-723. (Pubitemid 43255787)
13. H.D. Whitley and D.E. Smith, Free energy, energy, and entropy of swelling in Cs-, Na-, and Sr-montmorillonite clays, J. Chem. Phys. 120 (2004), pp. 5387-5395.
14. S. Karaborni, B. Smit, W. Heidug, J. Urai, and E. van Oort, The swelling of clays: Molecular simulations of the hydration of montmorillonite, Science 271 (1996), pp. 1102-1104.
15. M. Chavez-Paez, K. van Workum, L. de Pablo, and J.J. de Pablo, Monte Carlo simulations of Wyoming sodium montmorillonite hydrates, J. Chem. Phys. 114 (2001), pp. 1405-1413. (Pubitemid 32137026)
16. X.D. Liu and X.C. Lu, A thermodynamic understanding of clay-swelling inhibition by potassium ions, Angew. Chem. Int. Ed. 45 (2006), pp. 6300-6303.
17. L. de Pablo, M.L. Chavez, and J.J. de Pablo, Stability of Na-, K-, and Ca-montmorillonite at high temperatures and pressures: A Monte Carlo simulation, Langmuir 21 (2005), pp. 10874-10884. (Pubitemid 41692176)
18. M.L. Chavez, L. de Pablo, and J.J. de Pablo, Monte Carlo molecular simulation of the hydration ofK-montmorillonite at 353 K and 625 bar, Langmuir 20 (2004), pp. 10764-10770.
19. G. Rutkai and T. Kristof, Molecular simulation study of intercalation of small molecules in kaolinite, Chem. Phys. Lett. 462 (2008), pp. 269-274.
20. zzT simulations, J. Chem. Phys. 121 (2004), pp. 4266-4275.
21. A. Meleshyn and C. Bunnenberg, Swelling of Na/Mg-montmor-illonites and hydration of interlayer cations: A Monte Carlo study, J. Chem. Phys. 123 (2005), 074706.
22. G. Rutkai, É. Makó, and T. Kristóf, Simulation and experimental study of intercalation of urea in kaolinite, J. Colloid Interface Sci. 334 (2009), pp. 65-69.
23. M. Chávez-Páez, L. de pablo, and J.J. de Pablo, Monte Carlo simulations of Ca-montmorillonite hydrates, J. Chem. Phys. 114 (2001), pp. 10948-10953. (Pubitemid 32611188)
24. N.T. Skipper, F.-R.C. Chang, and G. Sposito, Monte Carlo simulations of interlayer molecular structure in swelling clay minerals. 1. Methodology, Clays Clay Miner. 43 (1995), pp. 285-293. (Pubitemid 26457135)
25. N.T. Skipper, F.-R.C. Chang, and G. Sposito, Monte Carlo simulations of interlayer molecular structure in swelling clay minerals. 2, Monolayer hydrates, Clays Clay Miner. 43 (1995), pp. 294-303. (Pubitemid 26457136)
26. H.P. He, J. Galy, and J.-F. Gerard, Molecular simulation of the interlayer structure and the mobility of alkyl chains in HDTMA + / montmorillonite hybrids, J. Phys. Chem. B 109 (2005), pp. 13301-13306. (Pubitemid 41048737)
27. R.T. Cygan, J.J. Liang, and A.G. Kalinichev, Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a generalforcefield, J. Phys. Chem. B 108 (2004), pp. 1255-1266.
28. J.G. Harris and K.H. Yung, Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model, J. Phys. Chem. 99 (1995), pp. 12021-12024.
29. G. Chatzis and J. Samios, Binary mixtures of supercritical carbon dioxide with methanol. A molecular dynamics simulation study, Chem. Phys. Lett. 374 (2003), pp. 187-193. (Pubitemid 36613952)
30. J.W. Jiang and S.I. Sandler, Nitrogen adsorption on carbon nanotube bundles: Role of the external surface, Phys. Rev. B 68 (2003), 245412.
31. S.C. Mcgrother and K.E. Gubbins, Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores, Mol. Phys. 97 (1999), pp. 955-965. (Pubitemid 129707769)
32. R.J. Sadus, Molecular Simulation of Fluids Theory, Algorithms and Object-Orientation, Elsevier, Amsterdam, 1999.
33. A.Z. Panagiotopoulos, Direct determination ofphase coexistence properties of Fluids by Monte Carlo simulation in a new ensemble, Mol. Phys. 61 (1987), pp. 813-826.
34. A.R. Leach, Molecular Modelling Principles and Applications, Longman, London, 1996.
35. L.L. Liu, X.N. Yang, and Z.J. Xu, Gibbs ensemble Monte Carlo simulation of adsorption for model surfactant solution in confined slitpores, J. Chem. Phys. 128 (2008), 184712.
36. B. Smit, S. Karaborni, and J.L. Siepmann, Computer simulations of vapor-liquid phase equilibria of n-alkanes, J. Chem. Phys. 102 (1995), pp. 2126-2140.
37. R.M. Shroll and D.E. Smith, Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling, J. Chem. Phys. 111 (1999), pp. 9025-9033. (Pubitemid 129579760)
38. T.J. Tambach, E.J.M. Hensen, and B. Smit, Molecular simulations of swelling clay minerals, J. Phys. Chem. B 108 (2004), pp. 7586-7596.
39. E.S. Boek, P.V. Coveney, and N.T. Skipper, Molecular modeling of clay hydration: A study of hysteresis loops in the swelling curves of sodium montmorillonites, Langmuir 11 (1995), pp. 4629-4631.
40. G. Odriozola and F.deJ. Guevara-Rodŕguez, Na-Montmorillonite hydrates under basin conditions: Hybrid Monte Carlo and molecular dynamics simulations, Langmuir 20 (2004), pp. 2010-2016.
41. M.H. Fu, Z.Z. Zhang, and P.F. Low, Changes in the properties of a montmorillonite-water system during the adsorption and desorption of water: Hysteresis, Clays Clay Miner. 38 (1990), pp. 485-492.
42. D.E. Smith, Molecular computer simulations of the swelling properties and interlayer structure of cesium montmorillonite, Langmuir 14 (1998), pp. 5959-5967. (Pubitemid 128612913)
43. J.A. Greathouse and E.W. Storm, Calcium hydration on montmorillonite clay surfaces studied by Monte Carlo simulation, Mol. Sci. 28 (2002), pp. 633-647. (Pubitemid 44115162)
44. R.T. Cygan, S. Guggenheim, and A.F.K. van Groos, Molecular models for the intercalation of methane hydrate complexes in montmorillonite clay, J. Phys. Chem. B 108 (2004), pp. 15141-15149.
45. J. Pires, M. Bestilleiro, M. Pinto, and A. Gil, Selective adsorption of carbon dioxide, methane and ethane by porous clays hetero-structures, Sep. Purif. Technol. 61 (2008), pp. 161-167. (Pubitemid 351608951)