Molecular dynamics simulations of CO2 and brine interfacial tension at high temperatures and pressures

Journal of Physical Chemistry B

Volumn 117, Issue 18, 2013, Pages 5647-5652

  Li, Xuesong ^a   Ross, Daniel A ^a   Trusler, J P Martin ^a   Maitland, Geoffrey C ^a   Boek, Edo S ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

IONS; MOLECULAR DYNAMICS;

DENSITY PROFILE; HIGH TEMPERATURE; MD SIMULATION; MOLALITIES; MOLECULAR DYNAMICS SIMULATIONS; SALT SOLUTION; TEMPERATURE CONDITIONS;

CARBON DIOXIDE;

EID: 84877697508     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp309730m     Document Type: Article

References (40)

1. Shedid, A, S. Influences of Fracture Orientation on Oil Recovery by Water and Polymer Flooding Processes: An Experimental Approach J. Pet. Sci. Eng. 2006, 50, 285-292
2. Blunt, M.; Fayers, F. J.; Orr, F. M., Jr. Carbon Dioxide in Enhanced Oil Recovery Energy Convers. Manage. 1993, 34, 1197-1204
3. 2 Process SPE Reservoir Eval. Eng. 2001, 4, 375-386
4. Blom, S. M. P.; Hagoort, J.; Soetekouw, D. P. N. Relative Permeability at near-Critical Conditions SPE J. 2000, 5, 172-181
5. Blom, S. M. P.; Hagoort, J. The Combined Effect of Near-Critical Relative Permeability and Non-Darcy Flow on Well Impairment by Condensate Drop Out SPE Reservoir Eval. Eng. 1998, 1, 421-429
6. Grattoni, C. A.; Jing, X. D.; Dawe, R. A. Dimensionless Groups for Three-Phase Gravity Drainage Flow in Porous Media J. Pet. Sci. Eng. 2001, 29, 53-65
7. 2-Brine Systems. In SPE/DOE Symposium on Improved Oil Recovery, Tulsa, OK, 2006.
8. 2-Brine systems Environ. Geol. 2008, 54, 1707-1722
9. Jaeger, P. T.; Alotaibi, M. B.; Nasr-El-Din, H. A. Influence of Compressed Carbon Dioxide on the Capillarity of the Gas-Crude Oil-Reservoir Water System J. Chem. Eng. Data 2010, 55, 5246-5251
10. Karimaie, H.; Torsæter, O. Low IFT Gas-Oil Gravity Drainage in Fractured Carbonate Porous Media J. Pet. Sci. Eng. 2010, 70, 67-73
11. 2 Injected Crude Oil + Reservoir Water System J. Chem. Eng. Data 2005, 50, 936-938
12. Yang, D. Y.; Tontiwachwuthikul, P.; Gu, Y. G. Dynamic Interfacial Tension Method for Measuring Gas Diffusion Coefficient and Interface Mass Transfer Coefficient in a Liquid Ind. Eng. Chem. Res. 2006, 45, 4999-5008
13. 2 Systems at Pressures up to 31 MPa and Temperatures of 27 and 58 C J. Chem. Eng. Data 2005, 50, 1242-1249
14. 2 flooding; Society of Petroleum Engineers: Dallas, 2002; Vol. 22.
15. -1 J. Chem. Eng. Data 2012, 57, 1369-1375
16. -1 J. Chem. Eng. Data 2012, 57, 1078-1088
17. M. In Het Panhuis, C. H.; Patterson, R. M, L.-B. a Molecular Dynamics Study of Carbon Dioxide in Water: Diffusion, Structure and Thermodynamics Mol. Phys. 1998, 94, 963-972
18. 2 Interface J. Phys. Chem. B 2001, 105, 12092-12104
19. Zhang, Z.; Duan, Z. An Optimized Molecular Potential for Carbon Dioxide J. Chem. Phys. 2005, 122, 214507-214515
20. Kvamme, B.; Kuznetsova, T.; Hebach, A.; Oberhof, A.; Lunde, E. Measurements and Modelling of Interfacial Tension for Water + Carbon Dioxide Systems at Elevated Pressures Comput. Mater. Sci. 2007, 38, 506-513
21. 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, 064509-8
22. Chen, F. Simulated Surface Tensions of Common Water Models J. Chem. Phys. 2007, 126, 221101
23. 2 Storage Geochim. Cosmochim. Acta 2012, 81, 28-38
24. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
25. Abascal, J. L. F.; Vega, C. a General Purpose Model for the Condensed Phases of Water: TIP4P/2005 J. Chem. Phys. 2005, 123, 234505-12
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 Hydrate Formation in Aqueous Solution: Phase Field Theory and Molecular Dynamics. Nucleation and Growth J. Chem. Phys. 2006, 124, 234710-12
28. 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, 4574-4583
29. Wasserman, E.; Wood, B.; Brodhol, J. the Static Dielectric Constant of Water at Pressures up to 20 kbar and Temperatures to 1273 K: Experiment, Simulations, and Empirical Equations Geochim. Cosmochim. Acta 1995, 59, 1-6
30. 2 Systems up to 10 GPa and 2573.15 K: Molecular Dynamics Simulations with Ab Initio Potential Surface Geochim. Cosmochim. Acta 2006, 70, 2311-2324
31. Vega, C.; de Miguel, E. Surface Tension of the Most Popular Models of Water by Using the Test-Area Simulation Method J. Chem. Phys. 2007, 126, 154707-10
32. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids J. Am. Chem. Soc. 1996, 118, 11225-11236
33. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comp. 2008, 4, 435-447
34. Lemmon, E.; Huber, M. L.; McLinden, M. O. NIST Standard Reference Database 23: Reference Fluid Thermodynamic and Transport Properties-REFPROP; NIST: Gaithersburg, MD, 2010.
35. 2) System at Elevated Pressures and Temperatures J. Chem. Eng. Data 2010, 55, 4168-4175
36. Harris, J. G. Liquid-Vapor Interfaces of Alkane Oligomers: Structure and Thermodynamics from Molecular Dynamics Simulations of Chemically Realistic Models J. Phys. Chem. 1992, 96, 5077-5086
37. 2 Solubility in Pure Water and Aqueous NaCl Solutions from 273 to 533 K and from 0 to 2000 bar Chem. Geol. 2003, 193, 257-271
38. Zhao, L.; Lin, S.; Mendenhall, J. D.; Yuet, P. K.; Blankschtein, D. J. Phys. Chem. B 2011, 115, 6076-6087
39. Watanabe, K.; Okajima, H.; Kato, T.; Hamaguchi, H. J. Chem. Phys. 2012, 136, 014508
40. Al Ghafri, S.; Maitland, G. C.; Trusler, J. P. M. J. Chem. Eng. Data 2012, 57, 1288-1304