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Structures and transport properties of supercritical SiO2-H2O and NaAlSi3O8-H2O fluids

  • Yicheng Sun ORCID logo , Xiandong Liu ORCID logo and Xiancai Lu
Published/Copyright: October 4, 2023
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American Mineralogist
From the journal American Mineralogist Volume 108 Issue 10

Abstract

Speciation and transport properties of supercritical fluids is critical for understanding their behavior in the Earth’s interior. Here, we report a systematic first principles molecular dynamics simulation study of the structure, speciation, self-difusivity (D), and viscosity (η) of SiO2 melt, NaAlSi3O8 melt, SiO2-H2O and NaAlSi3O8-H2O fluids at 2000–3500 K with 0–70 wt% H2O. Our calculations show that as the water content increases, the proportion of Q0 species (Qn species, where n is the number of bridging oxygens in an individual Si/Al-O polyhedra) increases while Q4 decreases. The proportions of Q1, Q2, and Q3 species first increase and then decrease with increasing water content. The diffusivity sequence for the supercritical SiO2-H2O fluids is DH >DO >DSi, and for the supercritical NaAlSi3O8-H2O fluids, on the whole, is DNa ≈ DH >DO >DAl ≈ DSi. The viscosities of the two systems decrease drastically at the beginning of the increase in water content, and then decrease slowly. We demonstrate that the exponential decrease in the viscosity of polymerized silicate melt with increasing water content is due to a sharp decrease in the proportion of Q4 species and increase in Si-O-H. The typical structural feature of supercritical fluid is that it contains a large amount of easy-to-flow partially polymerized or depolymerized protonated silicate units, which leads to a low viscosity while being enriched in silicate. This feature provides supercritical fluids the potential to transport elements that are hard to migrate in aqueous fluids or hydrous silicate melts, such as high field strength elements.

Keywords: Supercritical fluid; SiO2-H2O; NaAlSi3O8-H2O; first principles; speciation; transport properties

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Received: 2022-07-23
Accepted: 2022-10-31
Published Online: 2023-10-04
Published in Print: 2023-10-26

© 2023 by Mineralogical Society of America

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  2. Compositional trends in Ba-, Ti-, and Cl-rich micas from metasomatized mantle rocks of the Gföhl Unit, Bohemian Massif, Austria
  3. Experimental determination of quartz solubility in H2O-CaCl2 solutions at 600–900 °C and 0.6–1.4 GPa
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https://doi.org/10.2138/am-2022-8724
Keywords for this article
Supercritical fluid; SiO2-H2O; NaAlSi3O8-H2O; first principles; speciation; transport properties

Articles in the same Issue

  1. Heavy halogen compositions of lamprophyres derived from metasomatized lithospheric mantle beneath eastern North China Craton
  2. Compositional trends in Ba-, Ti-, and Cl-rich micas from metasomatized mantle rocks of the Gföhl Unit, Bohemian Massif, Austria
  3. Experimental determination of quartz solubility in H2O-CaCl2 solutions at 600–900 °C and 0.6–1.4 GPa
  4. The use of boron nitride to impose reduced redox conditions in experimental petrology
  5. Structures and transport properties of supercritical SiO2-H2O and NaAlSi3O8-H2O fluids
  6. Hydrologic regulation of clay-mineral transformations in a redoximorphic soil of subtropical monsoonal China
  7. Witness to strain: Subdomain boundary length and the apparent subdomain boundary density in large strained olivine grains
  8. Libyan Desert Glass: New evidence for an extremely high-pressure-temperature impact event from nanostructural study
  9. Crystal vs. melt compositional effects on the partitioning of the first-row transition and high field strength elements between clinopyroxene and silicic, alkaline, aluminous melts
  10. Microbially induced clay weathering: Smectite-to-kaolinite transformation
  11. Hydrous wadsleyite crystal structure up to 32 GPa
  12. Multiple fluid sources in skarn systems: Oxygen isotopic evidence from the Haobugao Zn-Fe-Sn deposit in the southern Great Xing’an Range, NE China
  13. Crocobelonite, CaFe23+(PO4)2O, a new oxyphosphate mineral, the product of pyrolytic oxidation of natural phosphides
  14. Tetrahedrite-(Ni), Cu6(Cu4Ni2)Sb4S13, the first nickel member of tetrahedrite group mineral from Luobusa chromite deposits, Tibet, China
  15. New Mineral Names: Heavy metal and minerals from China
  16. Book Review
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