Metal complexation and ion association in hydrothermal fluids: Insights from quantum chemistry and molecular dynamics

Geofluids

Volumn 10, Issue 1-2, 2010, Pages 41-57

  Sherman, David M ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

Ab initio; Au; Complexation; Cu; Hydrothermal; Molecular dynamics; NaCl; Sn; Zn

Indexed keywords

ALGORITHM; COMPLEXATION; COMPUTER SIMULATION; COPPER; GOLD; HYDROTHERMAL FLUID; HYDROTHERMAL SYSTEM; NUMERICAL MODEL; ORE DEPOSIT; QUANTUM MECHANICS; SODIUM CHLORIDE; THERMODYNAMICS; TIN; ZINC;

EID: 77953749543     PISSN: 14688115     EISSN: 14688123     Source Type: Journal    
DOI: 10.1111/j.1468-8123.2009.00269.x     Document Type: Article

References (81)

1. Amira S, Spangberg D, Hermansson K. Distorted five-fold coordination of Cu2+ (aq) from a Car-Parrinello molecular dynamics simulation. Physical Chemistry Chemical Physics 2005, 7:2874-80.
2. Anderko A, Pitzer KS. Equation-of-state representation of phase equilibria and volumetric properties of the system NaCl-H2O above 573 K. Geochimica et Cosmochimica Acta 1993, 57:1657-80.
3. Aranovich LYa, Newton RC. H2O activity in concentrated NaCl solutions at high pressures and temperatures measured by the brucite-periclase equilibrium. Contributions to Mineralogy and Petrology 1996, 125:200-12.
4. Archer DG. Thermodynamic properties of the NaCl+H2O system. 2. Thermodynamic properties of NaCl(aq), NaCl·2H2O(cr), and phase equilibria. Journal of Physical and Chemical Reference Data 1992, 21:793-829.
5. Barnes HL. Solubilities of ore minerals. Geochemistry of Hydrothermal Ore Deposits 1979, 404-60. Barnes HL. 2nd edn, ed, John Wiley, New York
6. Berendsen HJC, Grigera JR, Straatsma TP. The missing term in effective pair potentials. Journal of Physical Chemistry 1987, 91:6269-71.
7. Born M. The hydration heat of ions. Zeitschrift fur Physik 1920, 1:45-8.
8. Bowers TS, Helgeson HC. Calculation of the thermodynamic and geochemical consequences of non-ideal mixing in the system H2O-CO2-NaCl on phase relations in geologic systems: equation of state for H2O-CO2-NaCl fluids at high temperatures and pressures. Geochimica et Cosmochimica Acta 1983, 47:1247-75.
9. Brodholt JP. Molecular dynamics simulations of aqueous NaCl solutions at high pressures and temperatures. Chemical Geology 1998, 151:11-9.
10. Brugger J, Etschmann B, Liu W, Testemale D, Hazemann JL, Emerich H, van Beek WH, Proux O. An XAS study of the structure and thermodynamics of Cu(I) chloride complexes in brines up to high temperature (400°C, 600 bar). Geochimica et Cosmochimica Acta 2007, 71:4920-41.
11. Car R, Parrinello M. Unified approach for molecular dynamics and density functional theory. Physical Review Letters 1985, 55:2471.
12. Chesley JT, Halliday AN, Snee LW, Mezger KS, Shepherd TJ, Scrivener RC. Thermochronology of the Cornubian batholith in southwest England: implications for pluton emplacement and protracted hydrothermal mineralization. Geochimica et Cosmochimica Acta 1993, 57:1817-35.
13. Chialvo AA, Cummings PT, Simonson JE, Mesmer RE. Temperature and density effects on the high temperature ionic speciation in dilute Na+/Cl- aqueous solutions. Journal of Chemical Physics 1996, 105:9248-57.
14. Chialvo AA, Cummings PT, Simonson JE, Mesmer RE. Molecular simulation study of speciation in supercritical aqueous NaCl solutions. Journal of Molecular Liquids 1997, 73-4:361-72.
15. Collings MD. Complexation of Ba and Cu in hydrothermal NaCl brines: insights from EXAFS spectroscopy and molecular dynamics. 2000, 103. PhD Dissertation, University of Bristol, Bristol UK
16. Collings MD, Sherman DM, Ragnarsdottir KV. Complexation of Cu2+ in oxidized NaCl brines from 25°C to 175°C: results from in situ EXAFS spectroscopy. Chemical Geology 2000, 167:65-73.
17. Crerar DA, Barnes HL. Ore solution chemistry. V. Solubilities of chalcopyrite and chalcocite assemblages in hydrothermal solution at 200 to 350°C. Economic Geology and the Bulletin of the Society of Economic Geologists 1976, 71:772-94.
18. DeGreve L, da Silva FLB. Detailed microscopic study of 1 M aqueous NaCl solution by computer simulations. Journal of Molecular Liquids 2000, 87:217-32.
19. Driesner T, Seward TM, Tironi IG. Molecular dynamics simulation study of ionic hydration and ion association in dilute and 1 molal aqueous sodium chloride solutions from ambient to supercritical conditions. Geochimica et Cosmochimica Acta 1998, 62:3095-107.
20. Eugster HP. Minerals in hot water. American Mineralogist 1986, 71:655-73.
21. Franz G. The brucite-periclase equilibrium at reduced H2O activities: some information about the system H2O-NaCl. American Journal of Science 1982, 282:1325-39.
22. Fritz JJ. Chloride complexes of CuCl in aqueous solution. Journal of Physical Chemistry 1980, 84:2241-6.
23. Fulton JL, Hoffman MM, Darab JG. An X-ray absorption fine structure study of copper(I) chloride coordination structure in water up to 325°C. Chemical Physics Letters 2000, 330:300-8.
24. Guissani Y, Guillot B. A computer simulation study of the liquid-vapour coexistence curve of water. Journal of Chemical Physics 1993, 98:8221-35.
25. Haar L, Gallagher JS, Kell GS. NBS/NRC Steam Tables 1984, Hemisphere, Bristol, PA
26. Harris DJ, Brodholt JP, Harding JH, Sherman DM. Molecular dynamics simulation of aqueous ZnCl2 solutions. Molecular Physics 2001, 99:825-33.
27. Harris DJ, Brodholt JP, Sherman DM. Zinc complexation in hydrothermal chloride brines: results from ab initio molecular dynamics calculations. Journal of Physical Chemistry A 2003, 107:1050-4.
28. Heinrich CA. The chemistry of hydrothermal tin-tungsten ore deposition. Economic Geology and the Bulletin of the Society of Economic Geologists 1990, 90:705-29.
29. Helgeson HC, Kirkham DH, Flowers GC. Theoretical prediction of the thermodynamics behavior of aqueous electrolytes at high pressures and temperatures IV. Calculation of activity coefficients, osmotic coefficients, and apparent molal and standard and relative partial molal properties to 600°C and 5 kbar. American Journal of Science 1981, 281:1249-516.
30. Ikeda T, Hirata M, Kimura T. Hydration structure of Y3+ and La3+ compared: an application of metadynamics. Journal of Chemical Physics 2005, 122:244507-12.
31. Jackson KJ, Helgeson HC. Chemical and thermodynamic constraints on the hydrothermal transport and deposition of tin. 1. Calculation of the solubility of cassiterite at high-pressures and temperatures. Geochimica et Cosmochimica Acta 1985, 49:1-22.
32. Johnson JW, Oelkers EH, Helgeson HC. SUPCRT92: a software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000 degrees C. Computers and Geosciences 1992, 18:899-947.
33. Jorgensen WL. Revised TIPS model for simulations of liquid water and aqueous solutions. Journal of Chemical Physics 1982, 77:4156-63.
34. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML. Comparison of simple functions for simulating water. Journal of Chemical Physics 1983, 79:926-35.
35. Klamt A. Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena. Journal of Physical Chemistry 1995, 99:2224-35.
36. Klamt A, Jones V. Treatment of the outlying charge in continuum solvation models. Journal of Chemical Physics 1996, 105:9972-81.
37. Klamt A, Schúrmann G. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. Journal of the Chemical Society, Perkin Transactions 2 1993, 799-805.
38. Koneshan S, Rasaiah JC. Computer simulation studies of aqueous sodium chloride solutions at 298 K and 683 K. Journal of Chemical Physics 2000, 113:8125-37.
39. Laasonen K, Pasquarello A, Lee C, Car R, Vanderbilt D. Car-Parrinello molecular dynamics with Vanderbilt's ultrasoft pseudopotentials. Physical Review B 1993, 47:10142-53.
40. Lee HS, Tuckerman ME. Structure of water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit. Journal of Chemical Physics 2006, 125:154507.
41. Liao A, Gervasio FL. Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science. Reports on Progress in Physics 2008, 71:126601.
42. Linnen RL, Williams-Jones AE. The evolution of pegmatite hosted Sn-W mineralization at Nong Sua, Thailand: evidence from fluid inclusions and stable isotopes. Geochimica et Cosmochimica Acta 1994, 58:735-47.
43. Liu W, McPhail DC, Brugger J. An experimental study of copper(I)-chloride and copper(I)-acetate complexing in hydrothermal solutions between 50 degrees C and 250 degrees C and vapor-saturated pressure. Geochimica et Cosmochimica Acta 2001, 65:2937-48.
44. Liu W, Brugger J, McPhail DC, Spiccia L. A spectrophotometric study of aqueous copper(I)-chloride complexes in LiCl solutions between 100 degrees C and 250 degrees C. Geochimica et Cosmochimica Acta 2002a, 66:3615-33.
45. Liu W, Sakane S, Wood RH, Doren DJ. The hydration free energy of aqueous Na+ and Cl- at high temperatures predicted by ab initio/classical free energy perturbation: 973 K with 0.535 g/cm3 and 573 K with 0.725 g/cm3. J. Phys. Chem. A 2002b, 106:1409-18.
46. Liu W, Joël Brugger J, Etschmann B, Testemale D, Hazemann JL. The solubility of nantokite (CuCl(s)) and Cu speciation in low-density fluids near the critical isochore: An in-situ XAS study. Geochimica et Cosmochimica Acta 2008, 72:4094-106.
47. Lyubartsev AP, Laaksonen A. Concentration effects in aqueous NaCl solutions. A molecular dynamics simulation. Journal of Physical Chemistry 1996, 100:16410-8.
48. Manning CE. The chemistry of subduction zone fluid. Earth and Planetary Science Letters 2004, 223:1-16.
49. Marini GW, Texler NR, Rode BM. Monte Carlo simulations of Zn(II) in water including three-body effects. Journal of Physical Chemistry-US 1996, 100:6808-13.
50. Matsuoka O, Clementi E, Yoshimine M. CI study of the water dimer potential surface. Journal of Chemical Physics 1976, 64:1351-61.
51. Muller B, Seward TM. Spectrophotometric determination of the stability of tin(II) chloride complexes in aqueous solution up to 300 degrees C. Geochimica et Cosmochimica Acta 2001, 65:4187-99.
52. Oelkers EH, Benezeth P, Pokrovski GS. Thermodynamic databases for water-rock interaction. Thermodynamics and Kinetics of Water-Rock Interaction: Reviews in Mineralogy and Geochemistry 2009, 70:1-46. Oelkers EH, Schott J, eds
53. Parr RG, Yang W. Density-Functional Theory of Atoms and Molecules 1994, Oxford University Press, New York
54. Pasquarello A, Petri I, Salmon PS, Parisel O, Car R, Toth E, Powell DH, Fischer HE, Helm L, Merbach AE. First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination. Science 2001, 291:856-9.
55. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters 1996, 77:3865-8.
56. Pitzer KS, Peiper JC, Busey RH. Thermodynamic properties of aqueous sodium-chloride solutions. Journal of Physical and Chemical Reference Data 1984, 13:1-102.
57. Powell DH, Neilson GW, Enderby GW. The structure of Cl- in aqueous solution - an experimental determination of G(ClH)(R) and G(ClO)(R). Journal of Physics: Condensed Matter 1993, 5:5723-30.
58. Quist AS, Marshall WL. Electrical conductances of aqueous sodium chloride solutions from 0 to 800°C at pressures up to 4000 bars. Journal of Physical Chemistry 1968, 72:684-703.
59. Rode BM, Islam SM. Structure of aqueous copper chloride solutions - results from Monte-Carlo simulations at various concentrations. Journal of the Chemical Society, Faraday Transactions 1992, 88:417-22.
60. Roedder E. Fluid inclusions as samples of ore fluids. Geochemistry of Hydrothermal Ore Deposits 1967, 515-74. Barnes HL. ed, Holt, Rinehart, and Winston, Inc., New York
61. Seward TS. Metal complex formation in aqueous solutions at elevated temperatures and pressures. Chemistry and Geochemistry of Solutions at High Temperatures and Pressures: Physics and Chemistry of the Earth 1981, 13/14:113-32. Rickard DWickman F. eds, Pergamon Press, New York
62. Seward TM, Barnes HL. Metal transport by hydrothermal ore fluids. Geochemistry of Hydrothermal Ore deposits 1997, 435-86. Barnes HL, 3rd edn, ed, John-Wiley and Sons, Hoboken, NJ
63. Sharygin AV, Wood RH, Zimmerman GH, Balashov VN. Multiple ion association versus redissociation in aqueous NaCl and KCl at high temperatures. Journal of Physical Chemistry B 2002, 106:7121-34.
64. Sherman DM. Complexation of Cu+ in hydrothermal NaCl brines: ab initio molecular dynamics and energetics. Geochimica et Cosmochimica Acta 2007, 71:714-22.
65. Sherman DM, Collings MD. Ion association in concentrated NaCl brines under ambient to supercritical conditions: results from classical molecular dynamics simulations. Geochemical Transactions 2002, 3:102-7.
66. Sherman DM, Ragnarsdottir KV, Oelkers EH, Collins CR. Speciation of tin (Sn2+ and (Sn4+) in aqueous Cl solutions from 25 degrees C to 350 degrees C: an in situ EXAFS study. Chemical Geology 2000, 167:169-76.
67. Shock EL, Helgeson HC. Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures; correlation algorithms for ionic species and equation of state predictions to 5 kb and 1000 °C. Geochimica et Cosmochimica Acta 1988, 54:915-45.
68. Smith DE, Dang LX. Computer simulations of NaCl association in polarizable water. Journal of Chemical Physics 1994, 100:3757-66.
69. Soper AK. The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa. Chemical Physics 2000, 258:121-37.
70. Soper AK, Bruni F, Ricci MA. Site-site pair correlation functions of water from 25 to 400°C: revised analysis of new and old diffraction data. Journal of Chemical Physics 1997, 106:247-54.
71. Sverjensky DA, Shock EL, Helgeson HC. Prediction of thermodynamic properties of aqueous metal complexes to 1000°C and 5 kb. Geochimica et Cosmochimica Acta 1997, 61:1359-412.
72. Texler NR, Rode BM. Monte Carlo simulations of copper chloride solutions at various concentrations including full 3-body terms. Chemical Physics 1997, 222:281-8.
73. Texler NR, Holdway S, Neilson GW, Rode BM. Monte Carlo simulations and neutron diffraction studies of the peptide forming system 0.5 mol kg(-1) CuCl2-5 mol kg(-1) NaCl-H2O at 293 and 353 K. Journal of the Chemical Society Faraday Transactions 1998, 94:59-65.
74. Todorova T, Seitsonen AP, Hutter J, Kuo IFW, Mundy CJ. Molecular dynamics simulation of liquid water: hybrid density functionals. Journal of Physical Chemistry B 2006, 110:3685-91.
75. Tossell JA. Calculations of the structures, stabilities, and Raman and Zn NMR-spectra of ZnCln(OH2)a2-n species in aqueous-solution. Journal of Physical Chemistry 1991, 95:366-71.
76. Usher A, McPhail DC, Brugger J. A spectrophotometric study of Au(III) halide-hydroxide complexes at 25-80°C. Geochimica Cosmochimica Acta 2009, 77:3359-80.
77. Var'yash LN. Cu(I) complexing in NaCl solutions at 300 and 350°C. Geochemistry International 1992, 29:84-92.
78. te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T. Chemistry with ADF. Journal of Computational Chemistry 2001, 22:931-67.
79. Xiao Z, Gammons CH, Williams-Jones AE. Experimental study of copper(I) complexing in hydrothermal solutions at 40 to 300°C and saturated water vapour pressure. Geochimica et Cosmochimica Acta 1998, 62:2949-64.
80. Yongyai Y, Kokpol S, Rode BM. Microstructure and species distribution of aqueous zinc-chloride solutions - results from Monte-Carlo simulations. Journal of the Chemical Society, Faraday Transactions 1992, 88:1537-40.
81. Zhu S, Robinson GW. Molecular-dynamics computer simulation of an aqueous NaCl solution: structure. Journal of Chemical Physics 1992, 97:4336-48.