Thermodynamic modeling of non-ideal mineral–fluid equilibria in the system Si–Al–Fe–Mg–Ca–Na–K–H–O–Cl at elevated temperatures and pressures: Implications for hydrothermal mass transfer in granitic rocks

Dolejš, David; Wagner, Thomas

doi:10.1016/j.gca.2007.10.022

Cited by 80 publications

(28 citation statements)

References 163 publications

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“…Such a process would be likely for a fluid that would cool under fluidbuffered conditions (i.e., without re-equilibration with wall rock assemblages). This is because the general increase in dielectrical constant of the water solvent with decreasing temperature would promote substantial dissociation of HCl 0 and production of H + ions (e.g., Tagirov et al 1997;Dolejs and Wagner 2008). Therefore, fluid cooling along even a small temperature gradient would likely result in precipitation of quartz-kyanite assemblages through the enhancing effects of temperature dependent solubility decrease and fluid pH decrease.…”

Section: Mineral Solubility and Reaction-path Modelingmentioning

confidence: 99%

Formation of kyanite–quartz veins of the Alpe Sponda, Central Alps, Switzerland: implications for Al transport during regional metamorphism

Beitter

Wagner

Markl

2008

Contrib Mineral Petrol

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In this study, we have investigated the formation of quartz-kyanite veins of the Alpe Sponda, Central Alps, Switzerland. We have integrated field observations, fluid inclusion and stable isotope data and combined this with numerical geochemical modeling to constrain the chemical processes of aluminum transport and deposition. The estimated P-T conditions of the quartz-kyanite veins, based on conventional geothermometry (garnet-biotite, white mica solvus and quartz-kyanite oxygen isotope thermometry) and fluid inclusion data, are 550 ± 30°C at 5.0 ± 0.5 kbar. Geochemical modeling involved construction of aqueous species predominance diagrams, calculation of kyanite and quartz solubility, and reactionpath simulations. The results of the modeling demonstrate that (1) for the given chemical composition of the veinforming fluids mixed Al-Si aqueous species are dominant in transporting Al, and that (2) fluid cooling along a small temperature gradient coupled with a pH decrease is able to explain the precipitation of the quartz-kyanite assemblages in the proportions that are observed in the Alpe Sponda veins. We conclude that sufficient amounts of Al can be transported in typical medium-to high-grade regional metamorphic fluids and that immobile behavior of Al is not very likely in advection-dominanted fluid-rock systems in the upper and middle crust.

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Section: Mineral Solubility and Reaction-path Modelingmentioning

confidence: 99%

Formation of kyanite–quartz veins of the Alpe Sponda, Central Alps, Switzerland: implications for Al transport during regional metamorphism

Beitter

Wagner

Markl

2008

Contrib Mineral Petrol

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“…In addition, GEM calculations can directly account for processes of phase immiscibility such as liquid-vapor equilibria and solid-solid exsolution that are very important for modeling natural fluid-rock systems (e.g., [15]). Volumes of all phases in the reactive system can be found when the standard molar volumes for their components and volumes of mixing are provided.…”

Section: Introductionmentioning

confidence: 99%

GEM-Selektor geochemical modeling package: revised algorithm and GEMS3K numerical kernel for coupled simulation codes

Kulik

Wagner

Dmytrieva³

et al. 2012

Comput Geosci

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350

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Reactive mass transport (RMT) simulation is a powerful numerical tool to advance our understanding of complex geochemical processes and their feedbacks in relevant subsurface systems. Thermodynamic equilibrium defines the baseline for solubility, chemical kinetics, and RMT in general. Efficient RMT simulations can be based on the operator-splitting approach, where the solver of chemical equilibria is called by the mass transport part for each control volume whose composition, temperature, or pressure has changed. Modeling of complex natural systems requires consideration of multiphase-multicomponent geochemical models that include nonideal solutions (aqueous electrolytes, fluids, gases, solid solutions, and melts). Direct Gibbs energy minimization (GEM) methods have numerous advantages for the realistic geochemical modeling of such fluid-rock systems. Substantial improvements and extensions to the revised GEM interior point method algorithm based on Karpov's convex programming approach are described, as implemented in the GEMS3K C/C++ code, which is also the numerical kernel of GEM-Selektor v.3 package (http://gems.web.psi.ch). GEMS3K is presented in the context of the essential criteria of chemical plausibility, robustness of results, mass balance accuracy, numerical stability, speed, and portability to high-performance computing systems. The stand-alone GEMS3K code can treat very complex chemical systems with many nonideal solution phases accurately. It is fast, delivering chemically plausible and accurate results with the same or better mass balance precision as that of conventional speciation codes. GEMS3K is already used in several coupled RMT codes (e.g., OpenGeoSys-GEMS) capable of high-performance computing.

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“…For example, oxygenated water flowing into aquifers advects U and V towards zones of reduction in the subsurface, forming sandstonehosted ore deposits. Seward (1984) and compilations by Holland and Powell (1998), Sverjensky et al (1997) and Dolejs and Wagner (2008).…”

Section: Rock Buffering and Fluid-chemical Master Variablesmentioning

confidence: 99%

Fluids and Ore Formation in the Earth's Crust

Heinrich

Candela

2014

Treatise on Geochemistry

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Thermodynamic modeling of non-ideal mineral–fluid equilibria in the system Si–Al–Fe–Mg–Ca–Na–K–H–O–Cl at elevated temperatures and pressures: Implications for hydrothermal mass transfer in granitic rocks

Cited by 80 publications

References 163 publications

Formation of kyanite–quartz veins of the Alpe Sponda, Central Alps, Switzerland: implications for Al transport during regional metamorphism

Formation of kyanite–quartz veins of the Alpe Sponda, Central Alps, Switzerland: implications for Al transport during regional metamorphism

GEM-Selektor geochemical modeling package: revised algorithm and GEMS3K numerical kernel for coupled simulation codes

Fluids and Ore Formation in the Earth's Crust

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