Molecular dynamics investigation of the various atomic force contributions to the interfacial tension at the supercritical CO2-water interface

Journal of Physical Chemistry B

Volumn 115, Issue 19, 2011, Pages 6076-6087

  Zhao, Lingling ^a,b   Lin, Shangchao ^a   Mendenhall, Jonathan D ^a   Yuet, Pak K ^c   Blankschtein, Daniel ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b SOUTHEAST UNIVERSITY   (China)

^c DALHOUSIE UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ATMOSPHERIC COMPOSITION; ATOMS; CALCIUM CHLORIDE; DISTRIBUTION FUNCTIONS; FLUIDS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; MOLECULES; PHASE INTERFACES; PROBABILITY DISTRIBUTIONS; SUPERCRITICAL FLUID EXTRACTION;

ATOMIC FORCE; BOND-STRETCHING; COMPLEX FUNCTIONS; DEPLETED RESERVOIRS; DIVIDING SURFACES; DOMINANT CONTRIBUTIONS; ENVIRONMENTAL CONDITIONS; EXPERIMENTAL MEASUREMENTS; GEOLOGICAL FORMATION; INTERFACIAL TENSIONS; LENNARD JONES; MECHANICAL DEFINITIONS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR ORDERING; PURE LIQUIDS; REFERENCE STATE; RESERVOIR CONDITIONS; RESERVOIR FLUID; SUPERCRITICAL CO; SYSTEM EQUILIBRIUM; WATER INTERFACE; WATER MOLECULE; WATER SYSTEM;

CARBON DIOXIDE;

EID: 79956146792     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp201190g     Document Type: Article

References (66)

1. 2 Int. J. Greenh. Gas Control 2010, 4 (1) 102-107
2. Ennis-King, J.; Paterson, L. Role of convective mixing in the long-term storage of carbon dioxide in deep saline formations SPE J. 2005, 10 (3) 349-356 (Pubitemid 41448477)
3. Seo, J. G.; Mamora, D. D. Experimental and simulation studies of sequestration of supercritical carbon dioxide in depleted gas reservoirs J. Energy Res. Technol. 2005, 127 (1) 1-6 (Pubitemid 40690058)
4. 2 sequestration Science 2003, 300 (5626) 1677-1678 (Pubitemid 36712551)
5. Schrag, D. P. Preparing to capture carbon Science 2007, 315 (5813) 812-813
6. 2 sequestration J. Fluid Mech. 2009, 640, 441-452
7. Farajzadeh, R.; Andrianov, A.; Zitha, P. L. J. Investigation of Immiscible and Miscible Foam for Enhancing Oil Recovery Ind. Eng. Chem. Res. 2010, 49 (4) 1910-1919
8. 2 injection in fractured oil reservoirs Environ. Sci. Technol. 2008, 42 (15) 5473-5479
9. Orr, F. M.; Taber, J. J. Use of Carbon-Dioxide in Enhanced Oil-Recovery Science 1984, 224 (4649) 563-569
10. Haszeldine, R. S. Carbon Capture and Storage: How Green Can Black Be? Science 2009, 325 (5948) 1647-1652
11. Xu, X. F.; Chen, S. Y.; Zhang, D. X. Convective stability analysis of the long-term storage of carbon dioxide in deep saline aquifers Adv. Water Resour. 2006, 29 (3) 397-407
12. Kaszuba, J. P.; Janecky, D. R.; Snow, M. G. Carbon dioxide reaction processes in a model brine aquifer at 200 degrees C and 200 bar: implications for geologic sequestration of carbon Appl. Geochem. 2003, 18 (7) 1065-1080 (Pubitemid 36573191)
13. 2-water interface Langmuir 2000, 16 (8) 3690-3695
14. -1 J. Chem. Eng. Data 2009, 54 (3) 765-775
15. 2 storage Adv. Water Resour. 2009, 32 (1) 98-109
16. 2 geological storage conditions: Influence of cation valence on interfacial tension Adv. Water Resour. 2010, 33 (6) 691-697
17. 2 -brine interfacial tension on aquifer pressure, temperature and water salinity Energy Proc. 2009, 1, 3157-3164
18. 2 Storage in Deep Saline Aquifers Oil Gas Sci. Technol. 2010, 65 (4) 541-555
19. Marcus, Y. Effect of Ions on the Structure of Water: Structure Making and Breaking Chem. Rev. 2009, 109 (3) 1346-1370
20. 2 systems at pressures up to 31 MPa and temperatures of 27 degrees C and 58 degrees C J. Chem. Eng. Data 2005, 50 (4) 1242-1249
21. 2 geological storage Energy Convers. Manage. 2007, 48 (3) 736-744 (Pubitemid 46123755)
22. Kvamme, B.; Kuznetsova, T.; Hebach, A.; Oberhof, A.; Lunde, E. Measurements and modelling of interfacial tension for water plus carbon dioxide systems at elevated pressures Comput. Mater. Sci. 2007, 38 (3) 506-513 (Pubitemid 44880643)
23. Tewes, F.; Boury, F. Thermodynamic and dynamic interfacial properties of binary carbon dioxide-water systems J. Phys. Chem. B 2004, 108 (7) 2405-2412
24. 2 interface J. Phys. Chem. B 2001, 105 (48) 12092-12104 (Pubitemid 35344167)
25. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91 (24) 6269-6271
26. Harris, J.; H., Y. K. Carbon Dioxides Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model J. Phys. Chem. 1995, 99, 12021-12024
27. Lindahl, E.; Edholm, O. Spatial and energetic-entropic decomposition of surface tension in lipid bilayers from molecular dynamics simulations J. Chem. Phys. 2000, 113 (9) 3882-3893
28. Ghoufi, A.; Goujon, F.; Lachet, V.; Malfreyt, P. Expressions for local contributions to the surface tension from the virial route Phys. Rev. E 2008, 77 (3) 031601
29. Biscay, F.; Ghoufi, A.; Lachet, V.; Malfreyt, P. Monte Carlo calculation of the methane-water interfacial tension at high pressures J. Chem. Phys. 2009, 131 (12) 124707
30. Ghoufi, A.; Goujon, F.; Lachet, V.; Malfreyt, P. Surface tension of water and acid gases from Monte Carlo simulations J. Chem. Phys. 2008, 128 (15) 154718
31. Allen, M. P.; Tildesley, D. J., Computer simulation of liquids. Clarendon Press: Oxford, 1987; p xix, 385 p.
32. Guillot, B. A reappraisal of what we have learnt during three decades of computer simulations on water J. Mol. Liq. 2002, 101 (1-3) 219-260
33. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of Simple Potential Functions for Simulating Liquid Water J. Chem. Phys. 1983, 79 (2) 926-935
34. Wallqvist, A.; Mountain, R. D., Molecular Models of Water: Derivation and Description. John Wiley & Sons, Inc.: New York, 2007; p 183-247.
35. Berendsen, H. J. C.; Vanderspoel, D.; Vandrunen, R. Gromacs-a Message-Passing Parallel Molecular-Dynamics Implementation Comput. Phys. Commun. 1995, 91 (1-3) 43-56
36. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theor. Comput. 2008, 4 (3) 435-447
37. Levitt, M.; Hirshberg, M.; Sharon, R.; Laidig, K. E.; Daggett, V. Calibration and testing of a water model for simulation of the molecular dynamics of proteins and nucleic acids in solution J. Phys. Chem. B 1997, 101 (25) 5051-5061 (Pubitemid 127617309)
38. Lopez-Lemus, J.; Chapela, G. A.; Alejandre, J. Effect of flexibility on surface tension and coexisting densities of water J. Chem. Phys. 2008, 128 (17) 174703
39. Yuet, P. K.; Blankschtein, D. Molecular Dynamics Simulation Study of Water Surfaces: Comparison of Flexible Water Models J. Phys. Chem. B 2010, 114 (43) 13786-13795
40. Nieto-Draghi, C.; de Bruin, T.; Perez-Pellitero, J.; Avalos, J. B.; Mackie, A. D. Thermodynamic and transport properties of carbon dioxide from molecular simulation J. Chem. Phys. 2007, 126 (6) 064509
41. - Ions J. Am. Chem. Soc. 1984, 106 (4) 903-910 (Pubitemid 14552412)
42. Aqvist, J. Ion Water Interaction Potentials Derived from Free-Energy Perturbation Simulations J. Phys. Chem. 1990, 94 (21) 8021-8024
43. Darden, T.; York, D.; Pedersen, L. Particle Mesh Ewald-an N ·Log(N) Method for Ewald Sums in Large Systems J. Chem. Phys. 1993, 98 (12) 10089-10092
44. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G.; Smooth, A. Particle Mesh Ewald Method J. Chem. Phys. 1995, 103 (19) 8577-8593
45. Gullingsrud, J.; Schulten, K. Lipid bilayer pressure profiles and mechanosensitive channel gating Biophys. J. 2004, 86 (6) 3496-3509 (Pubitemid 38780232)
46. Ismail, A. E.; Grest, G. S.; Stevens, M. J. Capillary waves at the liquid-vapor interface and the surface tension of water J. Chem. Phys. 2006, 125 (1) 014702
47. Klauda, J. B.; Wu, X. W.; Pastor, R. W.; Brooks, B. R. Long-range Lennard-Jones and electrostatic interactions in interfaces: Application of the isotropic periodic sum method J. Phys. Chem. B 2007, 111 (17) 4393-4400 (Pubitemid 46787633)
48. Lague, P.; Pastor, R. W.; Brooks, B. R. Pressure-based long-range correction for Lennard-Jones interactions in molecular dynamics simulations: Application to alkanes and interfaces J. Phys. Chem. B 2004, 108 (1) 363-368
49. Bussi, G.; Donadio, D.; Parrinello, M. Canonical sampling through velocity rescaling J. Chem. Phys. 2007, 126 (1) 014101
50. Berendsen, H. J. C.; Postma, J. P. M.; Vangunsteren, W. F.; Dinola, A.; Haak, J. R. Molecular-Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81 (8) 3684-3690
51. Hockney, R. W.; Goel, S. P.; Eastwood, J. W. Quiet High-Resolution Computer Models of a Plasma J. Comput. Phys. 1974, 14 (2) 148-158
52. Verlet, L. Computer Experiments on Classical Fluids.I. Thermodynamical Properties of Lennard-Jones Molecules Phys. Rev. 1967, 159 (1) 98
53. Alejandre, J.; Tildesley, D. J.; Chapela, G. A. Molecular-Dynamics Simulation of the Orthobaric Densities and Surface-Tension of Water J. Chem. Phys. 1995, 102 (11) 4574-4583
54. Senapati, S.; Berkowitz, M. L. Computer simulation study of the interface width of the liquid/liquid interface Phys. Rev. Lett. 2001, 8717 (17) 176101
55. Rowlinson, J. S.; Widom, B., Molecular theory of capillarity. Clarendon Press: Oxford, U.K., 1982; p xi, 327 pp.
56. Hansen, J.-P.; McDonald, I. R., Theory of simple liquids. Academic Press: London, 1976; p xv, 395 pp.
57. Leach, A. R., Molecular modelling: principles and applications, 2 nd ed.; Prentice Hall: Harlow, England, 2001; p xxiv, 744 pp [16 p of plates].
58. Lee, C. Y.; Mccammon, J. A.; Rossky, P. J. The Structure of Liquid Water at an Extended Hydrophobic Surface J. Chem. Phys. 1984, 80 (9) 4448-4455
59. Giovambattista, N.; Rossky, P. J.; Debenedetti, P. G. Effect of Temperature on the Structure and Phase Behavior of Water Confined by Hydrophobic, Hydrophilic, and Heterogeneous Surfaces J. Phys. Chem. B 2009, 113 (42) 13723-13734
60. Eisenthal, K. B. Liquid interfaces probed by second-harmonic and sum-frequency spectroscopy Chem. Rev. 1996, 96 (4) 1343-1360 (Pubitemid 126639358)
61. Du, Q.; Superfine, R.; Freysz, E.; Shen, Y. R. Vibrational Spectroscopy of Water at the Vapor Water Interface Phys. Rev. Lett. 1993, 70 (15) 2313-2316
62. 2O mixtures and molecular dynamics simulations J. Phys. Chem. B 2003, 107 (2) 546-556
63. Fan, Y. B.; Chen, X.; Yang, L. J.; Cremer, P. S.; Gao, Y. Q. On the Structure of Water at the Aqueous/Air Interface J. Phys. Chem. B 2009, 113 (34) 11672-11679
64. Tian, C. S.; Shen, Y. R. Sum-frequency vibrational spectroscopic studies of water/vapor interfaces Chem. Phys. Lett. 2009, 470, 1-6
65. Morita, A.; Hynes, J. T. A theoretical analysis of the sum frequency generation spectrum of the water surface. II. Time-dependent approach J. Phys. Chem. B 2002, 106 (3) 673-685 (Pubitemid 35276186)
66. Galamba, N.; Cabral, B. J. C. The Changing Hydrogen-Bond Network of Water from the Bulk to the Surface of a Cluster: A Born-Oppenheimer Molecular Dynamics Study J. Am. Chem. Soc. 2008, 130, 17955-17960