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Articles

Equation-of-state and electrical conductivity of NaCl-bearing fluids in the deep Earth: insights from molecular simulations

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References

  • Berendsen, H.J.C., Grigera, J.R., Straatsma, T.P., 1987. The missing term in effective pair potentials. The Journal of Physical Chemistry, 91(24): 6269-6271.
  • Driesner, T., 2007. The system H2O–NaCl. Part II: Correlations for molar volume, enthalpy, and isobaric heat capacity from 0 to 1000°C, 1 to 5000bar, and 0 to 1 XNaCl. Geochimica et Cosmochimica Acta, 71(20): 4902-4919.
  • Driesner, T., Heinrich, C.A., 2007. The system H2O–NaCl. Part I: Correlation formulae for phase relations in temperature–pressure–composition space from 0 to 1000°C, 0 to 5000bar, and 0 to 1 XNaCl. Geochimica et Cosmochimica Acta, 71(20): 4880-4901.
  • Driesner, T., Seward, T.M., Tironi, I.G., 1998. 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, 62(18): 3095-3107.
  • Guo, H., Keppler, H., Electrical Conductivity of NaCl-Bearing Aqueous Fluids to 900 °C and 5 GPa. Journal of Geophysical Research: Solid Earth, 0(0).
  • Humphrey, W., Dalke, A., Schulten, K., 1996. VMD: visual molecular dynamics. Journal of Molecular Graphics, 14(1): 33-8, 27-8.
  • Kearey, P., Brooks, M., Hill, I., 2013. An introduction to geophysical exploration. John Wiley & Sons.
  • Kennett, B.L.N., Chopping, R., Blewett R.S., 2018. The Australian Continent: A Geophysical Synthesis. ANU Press, Canberra, Australia. 133p. http://press.anu.edu.au/publications/australian-continent
  • Malmberg, C.G., 1965. Electrical conductivity of dilute solutions of “sea water” from 5 to 120 C. Journal of research of the National Bureau of Standards. Section A. Physics and chemistry, 69: 39-43.
  • Mei, Y. et al., 2016. Speciation and thermodynamic properties of zinc in sulfur-rich hydrothermal fluids: Insights from ab initio molecular dynamics simulations and X-ray absorption spectroscopy. Geochimica et Cosmochimica Acta, 179: 32-52.
  • Mei, Y., Liu, W., Brugger, J., Sherman, D.M., Gale, J.D., 2018. The dissociation mechanism and thermodynamic properties of HCl(aq) in hydrothermal fluids (to 700 °C, 60 kbar) by ab initio molecular dynamics simulations. Geochimica et Cosmochimica Acta, 226: 84-106.
  • Mei, Y., Liu, W., Sherman, D.M., Brugger, J., 2014. Metal complexation and ion hydration in low density hydrothermal fluids: Ab initio molecular dynamics simulation of Cu(I) and Au(I) in chloride solutions (25–1000°C, 1–5000bar). Geochimica et Cosmochimica Acta, 131(0): 196-212.
  • Mei, Y., Sherman, D.M., Liu, W., Brugger, J., 2013. Ab initio molecular dynamics simulation and free energy exploration of copper(I) complexation by chloride and bisulfide in hydrothermal fluids. Geochimica et Cosmochimica Acta, 102(0): 45-64.
  • Mei, Y. et al., 2015. Zinc complexation in chloride-rich hydrothermal fluids (25–600°C): A thermodynamic model derived from ab initio molecular dynamics. Geochimica et Cosmochimica Acta, 150(0): 265-284.
  • Refson, K., 2000. Moldy: a portable molecular dynamics simulation program for serial and parallel computers. Computer Physics Communications, 126(3): 310-329.
  • Sanchez-Valle, C., 2013. Structure and thermodynamics of subduction zone fluids from spectroscopic studies. Reviews in Mineralogy and Geochemistry, 76(1): 265-309.
  • Seward, T.M., Barnes, H.L., 1997. Metal transport by hydrothermal ore fluids. In: Barnes, H.L. (Ed.), Geochemistry of Hydrothermal Ore Deposits. Wiley, New York, pp. 435-486.
  • Sherman, D.M., Collings, M.D., 2002. Ion association in concentrated NaCl brines from ambient to supercritical conditions: results from classical molecular dynamics simulations. Geochemical Transactions, 3(11): 102-107.
  • Smith, D.E., Dang, L.X., 1994. Computer simulations of NaCl association in polarizable water. The Journal of Chemical Physics, 100(5): 3757-3766.
  • Tanaka, K., 1978. Self-diffusion coefficients of water in pure water and in aqueous solutions of several electrolytes with 18O and 2H as tracers. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 74(0): 1879-1881.

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