Calculation methods for fluid composition and water-rock interaction in the deep Earth based on DEW model—a review

Chunyuan LAN, Lifei ZHANG, Renbiao TAO, Han HU, Lijuan ZHANG, Chao WANG

PDF(2082 KB)
PDF(2082 KB)
Earth Science Frontiers ›› 2024, Vol. 31 ›› Issue (1) : 64-76. DOI: 10.13745/j.esf.sf.2023.12.20

Calculation methods for fluid composition and water-rock interaction in the deep Earth based on DEW model—a review

Author information +
History +

Abstract

Water-rock interactions can lead to changes in the valency and chemical form of elements in fluids and thereby affect the enrichment and mineralization of elements as well as their cycling fluxes. Due to limited availability of deep Earth samples and experimental data, establishing and utilizing models of deep aqueous fluids can effectively enhance our understanding of water-rock interactions in deep Earth. The Deep Earth Water (DEW) model is a database used to describe the thermodynamic properties of aqueous species in deep aqueous fluids, and it can be used together with mineral thermodynamic databases for modeling water-rock interactions in deep Earth. In this review, we discuss the necessity of using the DEW model to describe deep aqueous fluids. We first describe the basic principles of using the DEW model to calculate aqueous species in deep fluids resulting from water-rock interactions in deep Earth. We then introduce “FluidsLab”, a software we developed to calculate aqueous species, and summarize applications of the DEW model in deep Earth researches. Finally we discuss future application of the DEW model and its development directions.

Key words

water-rock interaction / subduction zones / deep Earth fluids / thermodynamic model / DEW model

Cite this article

EndNote

Ris (Procite)

Bibtex

Download Citations
Chunyuan LAN , Lifei ZHANG , Renbiao TAO , et al . Calculation methods for fluid composition and water-rock interaction in the deep Earth based on DEW model—a review. Earth Science Frontiers. 2024, 31(1): 64-76 https://doi.org/10.13745/j.esf.sf.2023.12.20

References

List( Publishing order | Descend order by publishing year | Descend order by cited within ) Chart analysis
[1]
DONG J J, FISCHER R A, STIXRUDE L P, et al. Water storage capacity of the martian mantle through time[J]. Icarus, 2022, 385: 115113.
本文引用 [1]
[2]
SVERJENSKY D A, STAGNO V, HUANG F. Important role for organic carbon in subduction-zone fluids in the deep carbon cycle[J]. Nature Geoscience, 2014, 7(12): 909-913.
本文引用 [5]
[3]
WANI S P. Natural water remediation: chemistry and technology[J]. Current Science, 2020, 119(12): 2025-2026.
本文引用 [1]
[4]
TANG Y G, YANG C W, FINKELMAN R B, et al. Behavior of minerals and trace elements during cleaning of three coals with moderately high ash yields[J]. Energy and Fuels, 2020, 34(2): 2501-2515.
本文引用 [1]
[5]
YADAV V B, GADI R, KALRA S. Clay based nanocomposites for removal of heavy metals from water: a review[J]. Journal of Environmental Management, 2019, 232: 803-817.
本文引用 [1]
[6]
TONG S, RODRIGUEZ-GONZALEZ L C, PAYNE K A, et al. Effect of pyrite pretreatment, particle size, dose, and biomass concentration on particulate pyrite autotrophic denitrification of nitrified domestic wastewater[J]. Environmental Engineering Science, 2018, 35(8): 875-886.
本文引用 [1]
[7]
GODDERIS Y, ROELANDT C, SCHOTT J, et al. Towards an integrated model of weathering, climate, and biospheric processes[M]//OELKERS E H, SCHOTT J. Thermodynamics and kinetics of water-rock interaction. Toulouse: Mineralogical Society of America, 2009: 411-434.
本文引用 [1]
[8]
SCHOTT J, POKROVSKY O S, OELKERS E H. The link between mineral dissolution/precipitation kinetics and solution chemistry[M]//OELKERS E H, SCHOTT J. Thermodynamics and kinetics of water-rock interaction. Toulouse: Mineralogical Society of America, 2009: 207-258.
本文引用 [1]
[9]
SCHWEDA P, SJOBERG L, SODERVALL U. Near-surface composition of acid-leached labradorite investigated by SIMS[J]. Geochimica et Cosmochimica Acta, 1997, 61(10): 1985-1994.
本文引用 [1]
[10]
WESTRICH H R, CYGAN R T, CASEY W H, et al. The dissolution kinetics of mixed-cation orthosilicate minerals[J]. American Journal of Science, 1993, 293(9): 869-893.
本文引用 [1]
[11]
POKROVSKY O S, SCHOTT J. Experimental study of brucite dissolution and precipitation in aqueous solutions: surface speciation and chemical affinity control[J]. Geochimica et Cosmochimica Acta, 2004, 68(1): 31-45.
本文引用 [1]
[12]
BELKHIRI L, MOUNI L, TIRI A. Water-rock interaction and geochemistry of groundwater from the Ain Azel aquifer, Algeria[J]. Environmental Geochemistry and Health, 2012, 34(1): 1-13.
本文引用 [1]
[13]
STEELE-MACLNNIS M, MANNING C E. Hydrothermal properties of geologic fluids[J]. Elements, 2020, 16(6): 375-380.
本文引用 [1]
[14]
李万财, 倪怀玮. 俯冲带脱水作用与板片流体地球化学[J]. 中国科学: 地球科学, 2020, 50(12): 1770-1784.
本文引用 [1]
[15]
GUO S, CHU X, HERMANN J, et al. Multiple episodes of fluid infiltration along a single metasomatic channel in metacarbonates (Mogok Metamorphic Belt, Myanmar) and implications for CO2 release in orogenic belts[J]. Journal of Geophysical Research: Solid Earth, 2021, 126: e2020JB02098.
本文引用 [1]
[16]
JING X Y, YANG H B, CAO Y Q, et al. Identification of indicators of groundwater quality formation process using a zoning model[J]. Journal of Hydrology, 2014, 514: 30-40.
本文引用 [1]
[17]
CHARLTON S R, PARKHURST D L. Modules based on the geochemical model PHREEQC for use in scripting and programming languages[J]. Computers and Geosciences, 2011, 37(10): 1653-1663.
本文引用 [1]
[18]
MAFFEIS A, FERRANDO S, CONNOLLY J A D, et al. Thermodynamic analysis of HP-UHP fluid inclusions: the solute load and chemistry of metamorphic fluids[J]. Geochimica et Cosmochimica Acta, 2021, 315: 207-229.
本文引用 [1]
[19]
DUAN Z H, MOLLER N, WEARE J H. An equation of state for the CH4-CO2-H2O style.1. Pure systems from 0 ℃ to 1000 ℃ and 0 to 8000 bar[J]. Geochimica et Cosmochimica Acta, 1992, 56(7): 2605-2617.
本文引用 [1]
[20]
DUAN Z H, MOLLER N, WEARE J H. An equation of state for the CH4-CO2-H2O style.2. Mixtures from 50 ℃ to 1000oC and 0 to 1000 bar[J]. Geochimica et Cosmochimica Acta, 1992, 56(7): 2619-2631.
本文引用 [1]
[21]
CONNOLLY J A D. Phase-diagram methods for graphitic rocks and application to the system C-O-H-FeO-TiO2-SiO2[J]. Contributions to Mineralogy and Petrology, 1995, 119(1): 94-116.
本文引用 [1]
[22]
OHMOTO H, KERRICK D. Devolatilization equilibria in graphitic systems[J]. American Journal of Science, 1977, 277(8): 1013-1044.
本文引用 [1]
[23]
FRENCH B M. Some geological implications of equilibrium between graphite and a C-H-O gas phase at high temperatures and pressures[J]. Reviews of Geophysics, 1966, 4(2): 223-253.
本文引用 [1]
[24]
HUIZENGA J M. Thermodynamic modelling of a cooling C-O-H fluid-graphite system: implications for hydrothermal graphite precipitation[J]. Mineralium Deposita, 2011, 46(1): 23-33.
本文引用 [1]
[25]
HUIZENGA J M. Thermodynamic modelling of C-O-H fluids[J]. Lithos, 2001, 55(1/2/3/4): 101-114.
本文引用 [3]
[26]
FREZZOTTI M L, SELVERSTONE J, SHARP Z D, et al. Carbonate dissolution during subduction revealed by diamond-bearing rocks from the Alps[J]. Nature Geoscience, 2011, 4(10): 703-706.
本文引用 [2]
[27]
FACQ S, DANIEL I, MONTAGNAC G, et al. In situ Raman study and thermodynamic model of aqueous carbonate speciation in equilibrium with aragonite under subduction zone conditions[J]. Geochimica et Cosmochimica Acta, 2014, 132: 375-390.
本文引用 [2]
[28]
张志刚, 张驰, 耿明. 地幔条件下富水流体状态方程[J]. 中国科学: 地球科学, 2016, 46(5): 569-581.
本文引用 [1]
[29]
TUMIATI S, TIRABOSCHI C, MIOZZI F, et al. Dissolution susceptibility of glass-like carbon versus crystalline graphite in high-pressure aqueous fluids and implications for the behavior of organic matter in subduction zones[J]. Geochimica et Cosmochimica Acta, 2020, 273: 383-402.
本文引用 [1]
[30]
MANNING C E, FREZZOTTI M L. Subduction-zone fluids[J]. Elements, 2020, 16(6): 395-400.
本文引用 [1]
[31]
SVERJENSKY D A, HARRISON B, AZZOLINI D. Water in the deep Earth: the dielectric constant and the solubilities of quartz and corundum to 60 kb and 1200 ℃[J]. Geochimica et Cosmochimica Acta, 2014, 129: 125-145.
本文引用 [2]
[32]
WOLERY T J. EQ3/6: a software package for geochemical modeling of aqueous systems: package overview and installation guide (version 7.0)[M]. Livermore: Lawrence Livermore National Laboratory, 1992.
本文引用 [1]
[33]
CONNOLLY J A D, GALVEZ M E. Electrolytic fluid speciation by Gibbs energy minimization and implications for subduction zone mass transfer[J]. Earth and Planetary Science Letters, 2018, 501: 90-102.
本文引用 [2]
[34]
HELGESON H C. Thermodynamics of hydrothermal systems at elevated temperatures and pressures[J]. American Journal of Science, 1969, 267(7): 729-804.
本文引用 [1]
[35]
HELGESON H C, KIRKHAM D H, FLOWERS G C. Theoretical prediction of the thermodynamic behavior of aqueous-electrolytes at high-pressures and temperatures.4. Calculation of activity-coefficients, osmotic coefficients, and apparent molal and standard and relative partial molal properties to 600 ℃ and 5 kb[J]. American Journal of Science, 1981, 281(10): 1249-1516.
本文引用 [5]
[36]
HELGESON H C, KIRKHAM D H. Theoretical prediction of thermodynamic properties of aqueous electrolytes at high-pressures and temperatures.3. Equation of state for aqueous species at infinite dilution[J]. American Journal of Science, 1976, 276(2): 97-240.
本文引用 [1]
[37]
HELGESON H C, KIRKHAM D H. Theoretical prediction of thermodynamic behavior of aqueous electrolytes at high pressures and temperatures.2. Debye-Huckel parameters for activity-coefficients and relative partial molal properties[J]. American Journal of Science, 1974, 274(10): 1199-1261.
本文引用 [1]
[38]
HELGESON H C, KIRKHAM D H. Theoretical prediction of thermodynamic behavior of aqueous electrolytes at high pressures and temperatures.1. Summary of thermodynamic-electrostatic properties of solvent[J]. American Journal of Science, 1974, 274(10): 1089-1198.
本文引用 [1]
[39]
SHOCK E L, SASSANI D C, WILLIS M, et al. Inorganic species in geologic fluids: correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes[J]. Geochimica et Cosmochimica Acta, 1997, 61(5): 907-950.
本文引用 [1]
[40]
SHOCK E L, HELGESON H C, SVERJENSKY D A. Calculation of the thermodynamic and transport-properties of aqueous species at high-pressures and temperatures - standard partial molal properties of inorganic neutral species[J]. Geochimica et Cosmochimica Acta, 1989, 53(9): 2157-2183.
本文引用 [1]
[41]
TANGER J C, HELGESON H C. Calculation of the thermodynamic and transport-properties of aqueous species at high-pressures and temperatures - revised equations of state for the standard partial molal properties of ions and electrolytes[J]. American Journal of Science, 1988, 288(1): 19-98.
本文引用 [1]
[42]
SHOCK E L, HELGESON H C. 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 ℃[J]. Geochimica et Cosmochimica Acta, 1988, 52(8): 2009-2036.
本文引用 [1]
[43]
SVERJENSKY D A. Thermodynamic modelling of fluids from surficial to mantle conditions[J]. Journal of the Geological Society, 2019, 176(2): 348-374.
本文引用 [4]
[44]
PAN D, SPANU L, HARRISON B, et al. Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth[J]. Proceedings of the National Academy of Sciences of the United States of America, 2013, 110(17): 6646-6650.
本文引用 [1]
[45]
HUANG F, SVERJENSKY D A. Extended deep Earth water model for predicting major element mantle metasomatism[J]. Geochimica et Cosmochimica Acta, 2019, 254: 192-230.
本文引用 [2]
[46]
GALVEZ M E, MANNING C E, CONNOLLY J A D, et al. The solubility of rocks in metamorphic fluids: a model for rock-dominated conditions to upper mantle pressure and temperature[J]. Earth and Planetary Science Letters, 2015, 430: 486-498.
本文引用 [2]
[47]
ZHANG C, DUAN Z H. A model for C-O-H fluid in the Earth's mantle[J]. Geochimica et Cosmochimica Acta, 2009, 73(7): 2089-2102.
本文引用 [1]
[48]
CONNOLLY J A D. Computation of phase equilibria by linear programming: a tool for geodynamic modeling and its application to subduction zone decarbonation[J]. Earth and Planetary Science Letters, 2005, 236(1/2): 524-541.
本文引用 [1]
[49]
SHVAROV Y V. HCh: new potentialities for the thermodynamic simulation of geochemical systems offered by windows[J]. Geochemistry International, 2008, 46(8): 834-839.
本文引用 [1]
[50]
ZHONG R C, LI Y X, ETSCHMANN B, et al. HighPGibbs, a practical tool for fluid-rock thermodynamic simulation in deep earth and its application on calculating nitrogen speciation in subduction zone fluids[J]. Geochemistry, Geophysics, Geosystems, 2020, 21(5). DOI: 10.1029/2020gc008973.
本文引用 [1]
[51]
SZLACHTA V, VLASOV K, KEPPLER H. On the stability of acetate in subduction zone fluids[J]. Geochemical Perspectives Letters, 2022, 21: 28-31.
本文引用 [1]
[52]
LAN C, TAO R, ZHANG L, et al. Carbon releasing mechanisms and flux estimation in subducting slabs: problems and progress[J]. Acta Petrologica Sinica, 2022, 38(5): 1523-1540.
本文引用 [1]
[53]
CACIAGLI N C, MANNING C E. The solubility of calcite in water at 6-16 kbar and 500-800 ℃[J]. Contributions to Mineralogy and Petrology, 2003, 146(3): 275-285.
本文引用 [1]
[54]
LI W C, WANG Q X. In situ determination of magnesite solubility and carbon speciation in water and NaCl solutions under subduction zone conditions[J]. Solid Earth Sciences, 2022, 7(3): 200-214.
本文引用 [2]
[55]
FARSANG S, LOUVEL M, ZHAO C S, et al. Deep carbon cycle constrained by carbonate solubility[J]. Nature Communications, 2021, 12: 4311.
本文引用 [3]
[56]
FARSANG S, LOUVEL M, ROSA A D, et al. Effect of salinity, pressure and temperature on the solubility of smithsonite (ZnCO3) and Zn complexation in crustal and upper mantle hydrothermal fluids[J]. Chemical Geology, 2021, 578: 120320.
本文引用 [2]
[57]
LAN C Y, TAO R B, HUANG F, et al. High-pressure experimental and thermodynamic constraints on the solubility of carbonates in subduction zone fluids[J]. Earth and Planetary Science Letters, 2023, 603: 117989.
本文引用 [2]
[58]
TUMIATI S, TIRABOSCHI C, SVERJENSKY D A, et al. Silicate dissolution boosts the CO2 concentrations in subduction fluids[J]. Nature Communications, 2017, 8: 616.
本文引用 [1]
[59]
ZHANG L J, ZHANG L F, TANG M, et al. Massive abiotic methane production in eclogite during cold subduction[J]. National Science Review, 2022, 10: nwac207.
本文引用 [1]
[60]
WANG C, TAO R B, WALTERS J B, et al. Favorable p-T-fO2 conditions for abiotic CH4 production in subducted oceanic crusts: a comparison between CH4-bearing ultrahigh- and CO2-bearing high-pressure eclogite[J]. Geochimica et Cosmochimica Acta, 2022, 336: 269-290.
本文引用 [1]
[61]
BROVARONE A V, MARTINEZ I, ELMALEH A, et al. Massive production of abiotic methane during subduction evidenced in metamorphosed ophicarbonates from the Italian Alps[J]. Nature Communications, 2017, 8: 14134.
本文引用 [1]
[62]
PENG W G, ZHANG L F, TUMIATI S, et al. Abiotic methane generation through reduction of serpentinite-hosted dolomite: implications for carbon mobility in subduction zones[J]. Geochimica et Cosmochimica Acta, 2021, 311: 119-140.
本文引用 [1]
[63]
BROVARONE A V, SVERJENSKY D A, PICCOLI F, et al. Subduction hides high-pressure sources of energy that may feed the deep subsurface biosphere[J]. Nature Communications, 2020, 11: 3880.
本文引用 [1]
[64]
HU H, BROVARONE A V, ZHANG L F, et al. Retrograde carbon sequestration in orogenic complexes: a case study from the Chinese southwestern Tianshan[J]. Lithos, 2021, 392/393: 106151.
本文引用 [1]
[65]
PENG W G, ZHANG L F, MENZEL M D, et al. Multistage CO2 sequestration in the subduction zone: insights from exhumed carbonated serpentinites, SW Tianshan UHP belt, China[J]. Geochimica et Cosmochimica Acta, 2020, 270: 218-243.
本文引用 [1]
[66]
HUANG F, SVERJENSKY D A. Mixing of carbonatitic into saline fluid during panda diamond formation[J]. Geochimica et Cosmochimica Acta, 2020, 284: 1-20.
本文引用 [1]
[67]
SVERJENSKY D A, HUANG F. Diamond formation due to a pH drop during fluid-rock interactions[J]. Nature Communications, 2015, 6: 8702.
本文引用 [1]
[68]
POKROVSKI G S, KOKH M A, GUILLAUME D, et al. Sulfur radical species form gold deposits on Earth[J]. Proceedings of the National Academy of Sciences of the United States of America, 2015, 112(44): 13484-13489.
本文引用 [1]
[69]
POKROVSKI G S, DUBESSY J. Stability and abundance of the trisulfur radical ion S3- in hydrothermal fluids[J]. Earth and Planetary Science Letters, 2015, 411: 298-309.
本文引用 [1]
[70]
LI J L, SCHWARZENBACH E M, JOHN T, et al. Uncovering and quantifying the subduction zone sulfur cycle from the slab perspective[J]. Nature Communications, 2020, 11: 514.
本文引用 [1]

Comments

PDF(2082 KB)

Accesses

Citation

Detail
Sections
Recommended
Copyright © Earth Science Frontiers, All Rights Reserved.
Powered by Beijing Magtech Co. Ltd.

/

〈 〉