University of Bristol -Explore Bristol Research General rightsThis document is made available in accordance with publisher policies. Please cite only the published version using the reference above. Full terms of use are available: http://www.bristol.ac.uk/pure/about/ebr-terms Reactive transport modelling of hydrothermal dolomitisation using the CSMP++GEM coupled code:Effects of temperature and geological heterogeneity AbstractReactive transport simulations using our CSMP++GEM coupled code were applied to study the major controls on replacement dolomitisation and the development of dolomite geobodies in a hydrothermal setting. A series of 2D simulations show how elevated temperature and reactive surface area increase the rate of dolomitisation, and result in a dolomite replacement front that is both sharper and inclined at a higher angle from vertical. This inclination, an effect of gravity segregation, is apparent in thick homogeneous units, but in layered systems the lithological contrast determines the shape of the dolomite front. The increase in permeability resulting from porosity generation upon replacement of calcite by dolomite has a major effect on accelerating the overall progress of dolomitisation. In contrast, the changes in fluid density due to chemical reactions and the pressure dependence of thermodynamic data have a minor influence under simulated conditions. Primary dolomite forms slowly after complete replacement of host calcite, leading to porosity decrease, and is only locally important around the source of the hydrothermal fluid.For a simple layered system, our model results are in excellent agreement * Corresponding author. Present address: ETH Zurich, Institute of Geochemistry and Petrology. E-mail address: alina.yapparova@gmail.comPreprint submitted to Chemical Geology July 6, 2017with those obtained using TOUGHREACT code. They do, however, show the advantage of unstructured triangular over structured rectangular meshes for resolving complex curved/inclined front shapes. Such meshes also offer benefits in simulating fault-controlled hydrothermal dolomitisation. Our simulations predict dolomite geobodies comparable in scale and morphology to natural examples documented at outcrops, and underline the importance of understanding the permeability structure within and around the fault zone.
Reactive transport modelling (RTM) is a powerful tool for understanding subsurface systems where fluid flow and chemical reactions occur simultaneously. RTM has been widely used to understand the formation of dolomite by replacement of calcite, which can be an important control on carbonate reservoir quality. Dolomitisation is a reactive transport process governed by slow dolomite precipitation and cannot be correctly simulated without a kinetic rate model. The new CSMP++GEM coupled RTM code uses the GEMS3K kernel for solving geochemical equilibria by the Gibbs energy minimization method with the CSMP++ framework that implements a hybrid finite element-finite volume method to solve partial differential equations. The unique feature of the new coupling is the mineral reaction kinetics, implemented via additional metastability constraints. CSMP++GEM is able to simulate single-phase flow and solute transport in porous media together with chemical reactions at different pressure, temperature and water salinity conditions. This RTM assures mass conservation which is crucial when simulating transport of solutes with low concentrations over geological time. A full feedback of mineral dissolution/precipitation on the fluid flow is provided via corresponding porosity/permeability evolution and two source terms in the pressure equation. First, the mass source term accounts for the mass of solutes released during mineral dissolution or taken from the solution by mineral precipitation. The second source term attributes to the fact that the solution density is affected by mineral dissolution/precipitation, too. This effect is included
Thermodynamic properties of aqueous species are essential for modeling of fluid-rock interaction processes. The Helgeson-Kirkham-Flowers (HKF) model is widely used for calculating standard state thermodynamic properties of ions and complexes over a wide range of temperatures and pressures. To do this, the HKF model requires thermodynamic and electrostatic models of water solvent. In this study, we investigate and quantify the impact of choosing different models for calculating water solvent volumetric and dielectric properties, on the properties of aqueous species calculated using the HKF model. We identify temperature and pressure conditions at which the choice of different models can have a considerable effect on the properties of aqueous species and on fluid mineral equilibrium calculations. The investigated temperature and pressure intervals are 25–1000°C and 1–5 kbar, representative of upper to middle crustal levels, and of interest for modeling ore-forming processes. The thermodynamic and electrostatic models for water solvent considered are: Haar, Gallagher and Kell (1984), Wagner and Pruß (2002), and Zhang and Duan (2005), to calculate water volumetric properties, and Johnson and Norton (1991), Fernandez and others (1997), and Sverjensky and others (2014), to calculate water dielectric properties. We observe only small discrepancies in the calculated standard partial molal properties of aqueous species resulting from using different water thermodynamic models. However, large differences in the properties of charged species can be observed at higher temperatures (above 500°C) as a result of using different electrostatic models. Depending on the aqueous speciation and the reactions that control the chemical composition, the observed differences can vary. The discrepancy between various electrostatic models is attributed to the scarcity of experimental data at high temperatures. These discrepancies restrict the reliability of the geochemical modeling of hydrothermal and ore formation processes, and the retrieval of thermodynamic parameters from experimental data at elevated temperatures and pressures.
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