Molecular dynamics simulations of carbon dioxide intercalation in hydrated Na-montmorillonite

Journal of Physical Chemistry C

Volumn 117, Issue 21, 2013, Pages 11028-11039

  Myshakin, Evgeniy M ^a,b   Saidi, Wissam A ^c   Romanov, Vyacheslav N ^a   Cygan, Randall T ^d   Jordan, Kenneth D ^a,e  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b URS CORPORATION   (United States)

^c University of Pittsburgh   (United States)

^d SANDIA NATIONAL LABORATORIES   (United States)

^e UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL FORCE FIELDS; DEGREE OF SWELLING; INITIAL WATER CONTENTS; MOLECULAR DYNAMICS SIMULATIONS; NA-MONTMORILLONITE; POSITIVELY CHARGED; PRESSURE AND TEMPERATURE; STRETCH VIBRATIONS;

CLAY MINERALS; ELECTRIC FIELD EFFECTS; MOLECULAR DYNAMICS; MOLECULES; TRANSPORT PROPERTIES;

CARBON DIOXIDE;

EID: 84878354875     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp312589s     Document Type: Article

References (75)

1. Carbon Storage. www.netl.doe.gov/technologies/carbon-seq/corerd/storage. html (accessed February 15, 2013).
2. Allen, P. A.; Allen, J. R. Basin Analysis: Principles and Applications, 2 nd ed.; Blackwell Pub.: Malden, MA, 2005.
3. Abdou, M. I.; Ahmaed, H. E. Evaluation of Low-Solids Mud Reological Behavior during Drilling Shale Formation and Their Effect on the Pay Zone Productivity Pet. Sci. Technol. 2010, 28, 934-945
4. Fu, M. H.; Zhang, Z. Z.; Low, P. F. Changes in the Properties of a Montmorillonite-Water System during the Adsorption and Desorption of Water: Hysteresis Clays Clay Miner. 1990, 38, 485-492
5. 2 Sequestration Int. J. Greenhouse Gas Control 2012, 8, 73-81
6. 2+ Saturated Montmorillonite (STX-1) Exposed to Anhydrous and Wet Supercritical Carbon Dioxide Int. J. Greenhouse Gas Control 2012, 6, 220-229
7. 2 Int. J. Greenhouse Gas Control 2011, 5, 1081-1092
8. 2. I. Assessment and Calculation of Mutual Solubilities from 12 to 100 C and up to 600 bar Geochim. Cosmochim. Acta 2003, 67, 3015-3031
9. 2 Storage in Sedimentary Rocks Int. J. Greenhouse Gas Control 2010, 4, 73-89
10. Costanzo, P. M. Baseline Studies of the Clay Minerals Society Source Clays: Introduction Clays Clay Miner. 2001, 49, 372-373
11. Martin, R. T. Data Handbook for Clay Materials and Other Non-Metallic Minerals; van Olphen, H.; Fripiat, J. J., Eds.; Pergamon Press: New York, 1979.
12. Cygan, R. T.; Liang, J.-J.; Kalinichev, A. G. Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field J. Phys. Chem. B 2004, 108, 1255-1266
13. Marry, V.; Turq, P.; Cartailler, T.; Levesque, D. Microscopic Simulation of Structure and Dynamics of Water and Counterions in a Monohydrated Montmorillonite J. Chem. Phys. 2002, 117, 3454-3463
14. 2 Environ. Sci. Technol. 2012, 46, 4241-4248
15. 2 Intercalation into Montmorillonite in Supercritical Carbon Dioxide Langmuir 2012, 28, 7125-7128
16. 2 Interaction with Expansive Clay. In Proceedings of the 2010 SEA-CSSJ-CMS Trilateral Meeting on Clays, Seville, Spain, 8-10 June, 2010.
17. 2 Interaction with Geomaterials. In American Geophysical Union Fall Meeting; San Francisco, 13-17 December, 2010, H11J01.
18. Hur, T.-B.; Baltrus, J. P.; Howard, B. H.; Harbert, W. P.; Romanov, V. N. Carbonate Formation in Wyoming Montmorillonite under High Pressure Carbon Dioxide Int. J. Greenhouse Gas Control 2013, 13, 149-155
19. 2 Intercalation in Montmorillonite Int. J. Greenhouse Gas Control 2013, 14, 220-226
20. n Clusters J. Chem. Phys. 2002, 117, 2120-2130
21. m Complexes Chem. Phys. Lett. 2003, 380, 230-236
22. nAr Complexes: Evidence for Unanticipated Intracluster Reactions Can. J. Chem. 2004, 82, 934-946
23. Botan, A.; Rotenberg, B.; Marry, V.; Turq, P.; Noetinger, B. Carbon Dioxide in Montmorillonite Clay Hydrates: Thermodynamics, Structure, and Transport from Molecular Simulation J. Phys. Chem. C 2010, 114, 14962-14969
24. Smith, D. Molecular Computer Simulations of the Swelling Properties and Interlayer Structure of Cesium Montmorillonite Langmuir 1998, 14, 5959-5967
25. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Intermolecular Forces; Pullmann, B., Ed.; Reidel: Dordrecht, The Netherlands, 1981.
26. Harris, J. G.; Yung, K. H. Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model J. Phys. Chem. 1995, 99, 12021-12024
27. 2 Phys. Chem. Chem. Phys. 2011, 13, 282-290
28. Yang, X.; Zhang, C. Structure and Diffusion Behavior of Dense Carbon Dioxide Fluid in Clay-like Slit Pores by Molecular Dynamics Simulation Chem. Phys. Lett. 2005, 407, 427-432
29. Peng, X.; Zhao, J.; Cao, D. J. Adsorption of Carbon Dioxide of 1-Site and 3-Site Models in Pillared Clays: A Gibbs Ensemble Monte Carlo Simulation Colloid Interface Sci. 2007, 310, 391-401
30. 2 Sequestration in Geologic Formations Phil. Magazine 2010, 90, 2339-2363
31. Cygan, R. T.; Greathouse, J. A.; Heinz, H.; Kalinichev, A. G. Molecular Models and Simulations of Layered Materials J. Mater. Chem. 2009, 19, 2470-2481
32. Sholl, D.; Steckel, J. A. Density Functional Theory: A Practical Introduction; John Wiley & Sons, Inc.: Hoboken, NJ, 2009.
33. CP2K program suite. www.cp2k.org (accessed February 15, 2013).
34. Marx, D.; Hutter, J. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods; Cambridge University Press: Cambridge, U.K., 2009.
35. Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
36. Krack, M. Pseudopotentials for H to Kr Optimized for Gradient-Corrected Exchange-Correlation Functionals Theor. Chem. Acc. 2005, 114, 145-152
37. VandeVondele, J.; Hutter, J. Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases J. Chem. Phys. 2007, 127, 114105-114109
38. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
39. Voora, V. K.; Al-Saidi; Jordan, K. D. Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions J. Phys. Chem. A 2011, 115, 9695-9703
40. Zhang, G.; Al-Saidi, W. A.; Myshakin, E. M.; Jordan, K. D. Dispersion-Corrected Density Functional Theory and Classical Force Field Calculations of Water Loading on a Pyrophyllite(001) Surface J. Phys. Chem. C 2012, 116, 17134-17141
41. Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
42. Tkatchenko, A.; Scheffler, M. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005-1-073005-4
43. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, U.K., 1987.
44. Lee, J. H.; Guggenheim, S. Single Crystal X-ray Refinement of Pyrophyllite-1T c Am. Mineral. 1981, 66, 350-357
45. van der Spoel, D.; Lindahl, E.; Hess, B.; van Buuren, A. R.; Apol, E.; Meulenhoff, P. J.; Tieleman, D. P.; Sijbers, A. L. T. M.; Feenstra, K. A.; van Drunen, R.; Berendsen, H. J. C. Gromacs User Manual, version 4.5.4. www.gromacs.org (accessed February 15, 2013).
46. Cygan, R. T.; Romanov, V. N.; Myshakin, E. M. Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field J. Phys. Chem. C 2012, 116, 13079-13091
47. van Gunsteren, W. F.; Berendsen, H. J. C. A Leap-frog Algorithm for Stochastic Dynamics Mol. Simul. 1988, 1, 173-185
48. Parrinello, M.; Rahman, A. Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method J. Appl. Phys. 1981, 52, 7182-7190
49. Nóse, S.; Klein, M. L. Constant Pressure Molecular Dynamics for Molecular Systems Mol. Phys. 1983, 50, 1055-1076
50. Nóse, S. A Molecular Dynamics Method for Simulations in the Canonical Ensemble Mol. Phys. 1984, 52, 255-268
51. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695-1697
52. Ferrage, E.; Lanson, B.; Sakharov, B. A.; Drits, V. A. Investigation of Smectite Hydration Properties by Modeling of X-ray Diffraction Profiles. Part 1. Montmorillonite Hydration Properties Am. Mineral. 2005, 90, 1358-1374
53. Sato, T.; Watanabe, T.; Otsuka, R. Effects of Layer Charge, Charge Location, and Energy Change on Expansion Properties of Dioctahedral Smectites Clays Clay Miner. 1992, 40, 103-113
54. Ferrage, E.; Kirk, C. A.; Cressey, G.; Cuadros, J. Dehydration of Ca-montmorillonite at the Crystal Scale. Part I: Structure Evolution Am. Mineral. 2007, 92, 994-100
55. Myshakin, E. M.; Voora, V. K.; Saidi, W. A.; Jordan, K. D., unpublished results.
56. 2) Solutions J. Colloid Interface Sci. 2011, 360, 701-715
57. 2: Silica, Mica, and Calcite. In Nanoscale Control of Geologic CO2 Fall Symposium, Lawrence Berkeley National Laboratory, Berkeley, CA, October 3-4, 2011.
58. van der Spoel, D.; van Maaren, P. J.; Larsson, P.; Timneanu, N. Thermodynamics of Hydrogen Bonding in Hydrophilic and Hydrophobic Media J. Phys. Chem. B 2006, 110, 4393-4398
59. Marry, V.; Malikova, N.; Cadene, A.; Dubois, E.; Durand-Vidal, S.; Turq, P.; Breu, J.; Longeville, S.; Zanotti, J.-M. Water Diffusion in a Synthetic Hectorite by Neutron Scattering-beyond the Isotropic Translational Model J. Phys.: Condens. Matter 2008, 10, 104205
60. Marry, V.; Dubois, E.; Malikova, N.; Durand-Vidal, S.; Longeville, S.; Breu, J. Water Dynamics in Hectorite Clays: Influence of Temperature Studied by Coupling Neutron Spin Echo and Molecular Dynamics Environ. Sci. Technol. 2011, 45, 2850-2855
61. Malikova, N.; Cadene, A.; Dubois, E.; Marry, V.; Durand-Vidal, S.; Turq, P.; Breu, J.; Zanotti, J.-M.; Longeville, S. Water Diffusion in a Synthetic Hectorite Clay Studied by Quasi-elastic Neutron Scattering J. Phys. Chem. C 2007, 111, 17603-17611
62. Thomas, W.; Adams, M. Measurement of the Diffusion Coefficients of Carbon Dioxide and Nitrous Oxide in Water and Aqueous Solutions of Glycerol Trans. Faraday Soc. 1965, 61, 668-673
63. 2 Energy Convers. Manage. 1997, 38, S229-S234
64. Kozaki, T.; Fujishima, A.; Sato, S.; Ohashi, H. Self-Diffusion of Sodium Ions in Compacted Sodium Montmorillonite Nucl. Technol. 1998, 121, 63-69
65. Kozaki, T.; Liu, J.; Sato, S. Diffusion Mechanism of Sodium Ions in Compacted Montmorillonite under Different NaCl Concentration Phys. Chem. Earth 2008, 33, 957-961
66. Papousek, D.; Aliev, M. R. Molecular Vibrational-Rotational Spectra: Theory and Applications of High Resolution Infrared, Microwave and Raman Spectroscopy of Polyatomic Molecules; Elsevier Science, Ltd.: New York, 1982.
67. 2 in Porous Vycor Glass Phys. Rev. B 1999, 59, 13258-13266
68. Schaffert, J.; Cottin, M. C.; Sonntag, A.; Karacuban, H.; Bobisch, C. A.; Lorente, N.; Gauyac, J.-P.; Möller, R. Imaging the Dynamics of Individually Adsorbed Molecules Nat. Mater. Lett. 2013, 12, 223-227
69. Kono, H.; Ziv, A. R.; Lin, S. H. Theoretical Studies of Molecules Adsorbed on Solid Surfaces: I. Electronic Spectra Surf. Sci. 1983, 134, 614-638
70. Kumar, P. P.; Kalinichev, A. G.; Kirkpatrick, R. G. Hydrogen-Bonding Structure and Dynamics of Aqueous Carbonate Species from Car-Parrinello Molecular Dynamics Simulations J. Phys. Chem. B 2009, 113, 794-802
71. Garden, A. L.; Lane, J. R.; Kjaergaard, H. G. Counterpoise Corrected Geometries of Hydrated Complexes J. Chem. Phys. 2006, 125, 144317/1-144317/6
72. de Lange, K. M.; Joseph, R.; Lane, J. R. Explicit Correlation and Intermolecular Interactions: Investigating Carbon Dioxide Complexes with the CCSD(T)-F12 Method J. Chem. Phys. 2011, 134, 034301/1-034301/9
73. Vlcek, L.; Chialvo, A. A.; Cole, D. R. Optimized Unlike-Pair Interactions for Water-Carbon Dioxide Mixtures Described by the SPC/E and EPM2Models J. Phys. Chem. B 2011, 115, 8775-8784
74. Garrett-Roe, S.; Hamm, P. Purely Absorptive Three-Dimensional Infrared Spectroscopy J. Chem. Phys. 2009, 130, 164510-164519
75. Moin, S. T.; Pribil, A. B.; Lim, L. H. V.; Hofer, T. S.; Randolf, B. R.; Rode, B. M. Carbon Dioxide in Aqueous Environment-A Quantum Mechanical Charge Field Molecular Dynamics Study Int. J. Quantum Chem. 2011, 111, 1370-1378