Silver speciation in chloride-containing hydrothermal solutions from first principles molecular dynamics simulations

Chemical Geology

Volumn 294-295, Issue , 2012, Pages 103-112

  Liu, Xiandong ^a   Lu, Xiancai ^a   Wang, Rucheng ^a   Zhou, Huiqun ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

Chloride; Complex; First principles molecular dynamics; Ore forming fluids; Silver; Speciation

Indexed keywords

CHLORIDE; COMPLEX; FIRST PRINCIPLES MOLECULAR DYNAMICS; ORE-FORMING FLUID; SPECIATION;

CHLORINE COMPOUNDS; COPPER COMPOUNDS; DYNAMICS; HYDRATION; SILVER; SILVER HALIDES;

MOLECULAR DYNAMICS;

CHLORIDE; HYDRATION; ORE-FORMING FLUID; P-T CONDITIONS; SILVER; SPECIATION (CHEMISTRY);

EID: 84855182843     PISSN: 00092541     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemgeo.2011.11.034     Document Type: Article

References (46)

1. Akinfiev N.N., Zotov A.V. Thermodynamic description of chloride, hydrosulfide, and hydroxo complexes of Ag(I), Cu(I), and Au(I) at temperatures of 25-500°C and pressures of 1-2000bar. Geochemistry International 2001, 39:990-1006.
2. Armunanto R., Schwenk C.F., Rode B.M. Structure and dynamics of hydrated Ag (I): ab initio quantum mechanical-molecular mechanical molecular dynamics simulation. Journal of Physical Chemistry A 2003, 107:3132-3138.
3. Geochemistry of Hydrothermal Ore Deposits 1997, New York, Wiley. third edition. H.L. Barnes (Ed.).
4. Becke A.D. Density-functional exchange-energy approximation with correct asymptotic-behavior. Physical Review A 1988, 38:3098-3100.
5. Blumberger J., Bernasconi L., Tavernelli I., Vuilleumier R., Sprik M. Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction. Journal of the American Chemical Society 2004, 126:3928-3938.
6. Brugger J., Etschmann B., Liu W., Testemale D., Hazemann J.L., Emerich H., van Beek W., Proux O. An XAS study of the structure and thermodynamics of Cu(I) chloride complexes in brines up to high temperature (400°C, 600bar). Geochimica et Cosmochimica Acta 2007, 71:4920-4941.
7. Brugger J., Pring A., Reith F., Ryan C., Etschmann B., Liu W.H., O'Neill B., Ngothai Y. Probing ore deposits formation: new insights and challenges from synchrotron and neutron studies. Radiation Physics and Chemistry 2010, 79:151-161.
8. Car R., Parrinello M. Unified approach for molecular-dynamics and density-functional theory. Physical Review Letters 1985, 55:2471-2474.
9. Chen X., Chu W., Chen D., Wu Z., Marcelli A., Wu Z. Correlation between local structure and molar ratio of Au (III) complexes in aqueous solution: an XAS investigation. Chemical Geology 2009, 268:74-80.
10. Etschmann B.E., Liu W., Testemale D., Muller H., Rae N.A., Proux O., Hazemann J.L., Brugger J. An in situ XAS study of copper(I) transport as hydrosulfide complexes in hydrothermal solutions (25-592°C, 180-600bar): speciation and solubility in vapor and liquid phases. Geochimica et Cosmochimica Acta 2010, 74:4723-4739.
11. Fulton J.L., Kathmann S.M., Schenter G.K., Balasubramanian M. Hydrated structure of Ag(I) ion from symmetry-dependent, K- and L-Edge XAFS multiple scattering and molecular dynamics simulations. Journal of Physical Chemistry A 2009, 113:13976-13984.
12. Gammons C.H., Williams-Jones A.E. Hydrothermal chemistry of electrum: thermodynamic constraints. Economic Geology 1995, 90:420-432.
13. Goedecker S., Teter M., Hutter J. Separable dual-space Gaussian pseudopotentials. Physical Review B 1996, 54:1703-1710.
14. Guiot S. Comparison of chemical properties of silver, halide and thiocyanate ions in solutions of molten acetamide and water at 98 degrees centigrade. Annales de Chimie France 1969, 4:235.
15. Hartwigsen C., Goedecker S., Hutter J. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. Physical Review B 1998, 58:3641-3662.
16. Helgeson H.C. Thermodynamics of hydrothermal systems at elevated temperatures and pressures. American Journal of Science 1969, 267:729-804.
17. Iannuzzi M., Laio A., Parrinello M. Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics. Physical Review Letters 2003, 90:238320.
18. 2O. Journal of Physical and Chemical Reference Data 1984, 13:175-183.
19. Krack M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. Theoretical Chemistry Accounts 2005, 114:145-152.
20. Laio A., Parrinello M. Escaping free-energy minima. Proceedings of the National academy of Sciences of the United States of America 2002, 99:12562-12566.
21. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron-density. Physical Review B 1988, 37:785-789.
22. 2+: tetra-, penta- or hexa-coordinated?. Physical Chemistry Chemical Physics 2010, 12:10801-10804.
23. 3+ in aqueous solution. Geochimica et Cosmochimica Acta 2010, 74:510-516.
24. Liu X.D., Lu X.C., Wang R.C., Zhou H.Q., Xu S.J. Speciation of gold in hydrosulphide-rich ore-forming fluids: insights from first-principles molecular dynamics simulations. Geochimica et Cosmochimica Acta 2011, 75:185-194.
25. 2+ in hydrothermal fluids with ab initio molecular dynamics. Physical Chemistry Chemical Physics 2011, 13:13305-13309.
26. Loucks R.R., Mavrogenes J.A. Gold solubility in supercritical hydrothermal brines measured in synthetic fluid inclusions. Science 1999, 284:2159-2163.
27. Neilson G.W., Enderby J.E. The coordination of metal aquaions. Advances in Inorganic Chemistry 1989, 34:195-218.
28. Palmer D.A., Simonson J.M., Jensen J.P. Partitioning of electrolytes to steam and their solubilities in steam. Aqueous Systems at Elevated Temperatures and Pressures 2004, 409-439. Elsevier. D.A. Palmer, R. Fernandez-Prini, A.H. Harvey (Eds.).
29. Pasquarello A., Petri I., Salmon P.S., Parisel O., Car R., Toth E., Powell D.H., Fischer H.E., Helm L., Merbach A. First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination. Science 2001, 291:856.
30. Pearson R.G. Hard and soft acids and bases. Journal of the American Chemical Society 1963, 85:3533-3539.
31. Pokrovski G.S., Tagirov B.R., Schott J., Bazarkina E.F., Hazermann J.L., Proux O. An in situ X-ray absorption spectroscopy study of gold-chloride complexing in hydrothermal fluids. Chemical Geology 2009, 259:17-29.
32. Pokrovski G.S., Tagirov B.R., Schott J., Hazemann J.L., Proux O. A new view on gold speciation in sulfur-bearing hydrothermal fluids from in situ X-ray absorption spectroscopy and quantum-chemical modeling. Geochim Cosmochimica Acta 2009, 73:5406-5427.
33. Seward T.M. Thio complexes of gold and the transport of gold in hydrothermal ore solutions. Geochimica et Cosmochimica Acta 1973, 37:379-399.
34. Seward T.M. Stability of chloride complexes of silver in hydrothermal solutions up to 350°C. Geochimica et Cosmochimica Acta 1976, 40:1329-1341.
35. Seward T.M., Henderson C.M.B., Charnock J.M., Dobson B.R. An X-ray absorption (EXAFS) spectroscopic study of aquated Ag+ in hydrothermal solutions to 350°C. Geochimica et Cosmochimica Acta 1996, 60:2273-2282.
36. Sherman D.M. Quantum chemistry and classical simulations of metal complexes in aqueous solutions. Reviews in Mineralogy and Geochemistry 2001, 42:273-317. Mineralogical Society of America. R.T. Cygan, J.D. Kubicki (Eds.).
37. + in hydrothermal NaCl brines: ab initio molecular dynamics and energetics. Geochimica et Cosmochimica Acta 2007, 71:714-722.
38. Sherman D.M. Metal complexation and ion association in hydrothermal fluids: insights from quantum chemistry and molecular dynamics. Geofluids 2010, 10:41-57.
39. Stefánsson A., Seward T.M. Experimental determination of the stability and stoichiometery of sulphide complexes of silver(I) in hydrothermal solutions to 400°C and 500bar. Geochimica et Cosmochimica Acta 2003, 67:1395-1413.
40. Usher A., McPhail D.C., Brugger J. A spectrophotometric study of aqueous Au(III) halide-hydroxide complexes at 25-80°C. Geochimica et Cosmochimica Acta 2009, 73:3359-3380.
41. Vuilleumier R., Sprik M. Electronic properties of hard and soft ions in solution: aqueous Na+ and Ag+ compared. Journal of Chemical Physics 2001, 115:3454-3468.
42. Wagner W., Cooper J.R., Dittmann A., Kijima J., Kretzschmar H.-J., Kruse A., Mareš R., Oguchi K., Sato H., Stöcker I., Šifner O., Tanishita I., Trübenbach J., Willkommen T. The IAPWS industrial formulation 1997 for the thermodynamic properties of water and steam. ASME Journal of Engineering for Gas Turbines and Power 2000, 122:150-182.
43. Williams-Jones A.E., Bowell R.J., Migdisov A.A. Gold in solution. Elements 2009, 5:281-287.
44. 2 solutions from 200 to 350°C. Economic Geology 1987, 82:1864-1887.
45. Yamaguchi T., Johannsson G., Homberg B., Maeda M., Ohtaki H. The coordination and complex formation of silver(I) in aqueous perchlorate, nitrate and iodide solutions. Acta Chemica Scandinavica. Series A 1984, 38:437-451.
46. Yamaguchi T., Lindquist O., Boyce I.B., Claeson T. Determination of the hydration structure of silver ions in aqueous silver perchlorate and nitrate solutions from EXAFS using synchrotron radiation. Acta Chemica Scandinavica. Series A 1984, 38:423-428.