Modeling of thermodynamic properties of mixed-solvent
electrolyte
solutions is challenging. Reliable experimental data are essential
for any model development and parametrization. In this work, a benchmark
database for (water + methanol/ethanol + alkali halide) mixed-solvent
electrolyte solutions is presented. The available experimental data
of mean ionic activity coefficient (MIAC) and vapor–liquid
equilibrium (VLE) are comprehensively collected and critically evaluated
for 61 data sets of 23 solutions. The resulting benchmark database
includes 1413 data records from 32 data sets for 13 solutions. The
evaluated data sets of the relevant aqueous electrolyte solutions
are also presented. A consistent E-NRTL model that satisfies the Gibbs–Duhem
equation is utilized for analyzing the data, reconciling the MIAC
and VLE data. Based on the database, recommended parameters are obtained
for the E-NRTL model.
Most industrial and field studies of transport processes in Discrete Fracture Networks (DFNs) involve strong simplifying assumptions, especially at the meshing stage. High-accuracy simulations are therefore required for validating these simplified models and their domain of validity. The present paper proposes an efficient workflow based on open-source software to obtain transport simulations. High-quality computational meshes for DFNs are first generated using the conforming meshing approach FraC. Then, a tracer transport model implemented in the open-source code DuMux is used for simulating tracer transport driven by the advection-dispersion equation. We adopt the box method, a vertex-centered finite volume scheme for spatial discretization, which ensures concentration continuity and mass conservation at intersections between fractures. Numerical results on simple networks for validation purposes and on complex realistic DFNs are presented. An a-posteriori convergence study of the discretization method shows an order of convergence O(h) for tracer concentration with h the mesh size.
The buoyancy- and capillary-driven counter-current flow of $\text{CO}_{2}$ and brine through and around a semi-permeable layer is studied both numerically and theoretically. The continuities of the capillary pressure and the total flux at the interface between the permeable matrix and layer control the $\text{CO}_{2}$ saturation discontinuity at the interface and the balance between the buoyant and capillary diffusion fluxes on each side of the interface. This interface process is first studied in a one-dimensional (1-D) vertical column geometry using the concept of extended capillary pressure and a graphical representation of the continuity conditions in the ($S_{L}$, $S_{U}$) plane, where $S_{L}$ and $S_{U}$ are the lower and upper saturation traces at the interface, respectively. In two dimensions, we heuristically extend the two-phase gravity current model to the case where the current is bounded by a semi-permeable layer. Consequently, the current is not saturated with $\text{CO}_{2}$, and its saturation and shape are derived from the flux and capillary pressure continuity conditions at the interface. This simplified model, which depends on $\text{CO}_{2}$ saturation only, is compared to fine grid simulations in the capillary-free and gravity-dominant cases. A good agreement is obtained in the second case; the current geometrical characteristics are accurately described. In the capillary-free case, we demonstrate that the local total velocity, which is, on average, zero because the flow is counter-current, must be considered in the total flux at the interface to obtain the same level of agreement.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.