Ion association in concentrated NaCl brines from ambient to supercritical conditions: Results from classical molecular dynamics simulations

Geochemical Transactions

Volumn 3, Issue , 2002, Pages 102-107

  Sherman, David M ^a   Collings, Matthew D ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BRINE; GEOTHERMAL SYSTEM; HYDROTHERMAL FLUID; LATTICE DYNAMICS; MOLECULAR ANALYSIS; SODIUM CHLORIDE;

EID: 2342507798     PISSN: 14674866     EISSN: None     Source Type: Journal    
DOI: 10.1039/b208671a     Document Type: Article

References (35)

1. E. Roedder, Fluid inclusions as samples of ore fluids, in Geochemistry of hydrothermal ore deposits, ed. H. L. Barnes, Holt, Rinehart, and Winston, Inc., New York, 1967, pp. 515-574.
2. A. S. Quist and W. L. Marshall, Electrical conductances of aqueous sodium chloride solutions from 0 to 800 °C at at pressures up to 4000 bars, J. Phys. Chem., 1968, 72, 684-703.
3. 2O-NaCl, Am. J. Sci., 1982, 282, 1325-1339.
4. 2O activity in concentrated NaCl solutions at high pressures and temperatures measured by the brucite-periclase equilibrium, Contrib. Mineral. Petrol., 1996, 125, 200-212.
5. K. S. Pitzer and J. M. Simonson, Thermodynamics of multicomponent, miscible ionic systems: theory and equations, J. Phys. Chem., 1986, 90, 3005-3009.
6. K. S. Pitzer and D. R. Schrieber, The restricted primitive model of ionic fluids. Properties of the vapor and the critical region, Mol. Phys., 1987, 60, 1067-1078.
7. M. J. Gillan, Liquid-vapour equilibrium in the restricted primitive model for ionic liquids, Mol. Phys., 1983, 49, 421-442.
8. E. H. Oelkers and H. C. Helgeson, Calculation of dissociation constants and the relative stabilities of polynuclear clusters of 1 : 1 electrolytes in hydrothermal solutions at supercritical pressures and temperatures, Geochim. Cosmochim. Acta, 1993, 57, 2673-2697.
9. E. H. Oelkers and H. C. Helgeson, Multiple ion association in supercritical aqueous solutions of single electrolytes, Science, 1993, 261, 888-891.
10. S. Koneshan and J. C. Rasaiah, Computer simulation studies of aqueous sodium chloride solutions at 298 K and 683 K, J. Chem. Phys., 2000, 113, 8125-8137.
11. H. J. C. Berendsen, J. R. Grigera and T. P. Straatsma, The missing termin effective pair potentials, J. Phys. Chem., 1987, 91, 6269-6271.
12. Y. Guissani and B. Guillot, A computer simulation study of the liquid-vapour coexistence curve of water, J. Chem. Phys., 1993, 98, 8221-8235.
13. L. Haar, J. S. Gallagher and G. S. Kell, NBS/NRC Steam Tables, Hemisphere, Bristol, PA, 1984.
14. D. E. Smith and L. X. Dang, Computer simulations of NaCl association in polarizable water, J. Chem. Phys., 1994, 100, 3757-3766.
15. - in aqueous solution-an experimental determination of G(ClH)(R) and G(ClO)(R), J. Phys.: Condens. Matter, 1993, 5, 5723-5730.
16. -3, J. Phys. Chem., A, 2002, 106, 1409-1418.
17. J. P. Brodholt and B. J. Wood, Simulations of the structure and thermodynamic properties of water at high pressures and temperatures, J. Geophys. Res., 1993, 98, 519-536.
18. J. P. Brodholt and B. J. Wood, Measurements of the PVT properties of water to 25 kbars and 1600 °C from synthetic fluid inclusions in corundum, Geochim. Cosmochim. Acta, 1994, 58, 2143-2148.
19. - aqueous solutions, J. Chem. Phys., 1996, 105, 9248-9257.
20. A. A. Chialvo, P. T. Cummings, J. M. Simonson and R. E. Mesmer, Molecular simulation study of speciation in supercritical aqueous NaCl solutions, J. Mol. Liq., 1997, 73-4, 361-372.
21. T. Driesner, T. M. Seward and I. G. Tironi, Molecular dynamics simulation study of ionic hydration and ion association in dilute and 1 molal aqueous sodium chloride solutions from ambient to supercritical conditions, Geochim. Cosmochim. Acta, 1998, 62, 3095-3107.
22. L. Degreve and F. L. B. da Silva, Detailed microscopic study of 1 M aqueous NaCl solution by computer simulations, J. Mol. Liq., 2000, 87, 217-232.
23. J. P. Brodholt, Molecular dynamics simulations of aqueous NaCl solutions at high pressures and temperatures, Chem. Geol., 1998, 151, 11-19.
24. 2O(cr), and phase equilibria, J. Phys. Chem. Ref. Data, 1992, 21, 793-829.
25. 2O above 573 K, Geochim. Cosmochim. Acta, 1993, 57,1657-1680.
26. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, 1987, Clarendon Press, Oxford.
27. K. Refson, Moldy: a portable molecular dynamics simulation program for serial and parallel computers, Comput. Phys. Commun., 2000, 126, 310-329.
28. M. Parrinello and A. Rahman, Polymorphic transitions in single crystals: a new molecular dynamics method, J. Appl. Phys., 1981, 52, 7182-7190.
29. A. K. Soper, F. Bruni and M. A. Ricci, Site-site pair correlation functions of water from 25 to 400 °C: Analysis of new and old diffraction data, J. Chem. Phys., 1997, 106, 247-254.
30. S. Zhu and G. W. Robinson, Molecular-dynamics computer simulation of an aqueous NaCl solution: Structure, J. Chem. Phys., 1992, 97, 4336-4348.
31. E. H. Oelkers and H. C. Helgeson, Triple-ion anions and polynuclear complexing in supercritical electrolyte solutions, Geochim. Cosmochim. Acta, 1990, 54, 727-738.
32. E. H. Oelkers and E. H. H. C. Helgeson, Calculation of activity coefficients and degrees of formation of neutral ion pairs in supercritical electrolyte solutions, Geochim. Cosmochim. Acta, 1991, 55, 1235-1251.
33. A. P. Lyubartsev and A. Laaksonen, Concentration effects in aqueous NaCl solutions. A molecular dynamics simulation, J. Phys. Chem., 1996, 100, 16410-16418.
34. A. V. Sharygin, R. H. Wood, G. H. Zimmerman and V. N. Balashov, Multiple ion association versus redissociation in aqueous NaCl and KCl at high temperatures, J. Phys. Chem. B, 2002, 106, 7121-7134.
35. P. W. Atkins, Physical Chemistry, WH Freeman, San Francisco, CA, 1978, 1032.