Thermochemical heat storage in a lab-scale indirectly operated CaO/Ca(OH)2 reactor - numerical modeling and model validation through inverse parameter estimation

Calcium oxide/Calcium hydroxide can be utilized as a reaction system for thermochemical heat storage. It features a high storage capacity, is cheap, and does not involve major environmental concerns. Operationally, different fixed-bed reactor concepts can be distinguished; direct reactor are characterized by gas flow through the reactive bulk material, while in indirect reactors, the heat-carrying gas flow is separated from the bulk material. This study puts a focus on the indirectly operated fixed-bed reactor setup. The fluxes of the reaction fluid and the heat-carrying flow are decoupled in order to overcome limitations due to heat conduction in the reactive bulk material. The fixed bed represents a porous medium where Darcy-type flow conditions can be assumed. Here, a numerical model for such a reactor concept is presented, which has been implemented in the software DuMux. An attempt to calibrate and validate it with experimental results from the literature is discussed in detail. This allows for the identification of a deficient insulation of the experimental setup. Accordingly, heat-loss mechanisms are included in the model. However, it can be shown that heat losses alone are not sufficient to explain the experimental results. It is evident that another effect plays a role here. Using Bayesian inference, this effect is identified as the reaction rate decreasing with progressing conversion of reactive material. The calibrated model reveals that more heat is lost over the reactor surface than transported in the heat transfer channel, which causes a considerable speed-up of the discharge reaction. An observed deceleration of the reaction rate at progressed conversion is attributed to the presence of agglomerates of the bulk material in the fixed bed. This retardation is represented phenomenologically by modifying the reaction kinetics. After the calibration, the model is validated with a second set of experimental results. To speed up the calculations for the calibration, the numerical model is replaced by a surrogate model based on Polynomial Chaos Expansion and Principal Component Analysis

Experimental study on retardation of a heavy NAPL vapor in partially saturated porous media

Non-aqueous-phase liquid (NAPL) contaminants introduced into the unsaturated zone spread as a liquid phase; however, they can also vaporize and migrate in a gaseous state. Vapor plumes migrate easily and thus pose a potential threat to underlying aquifers. Large-scale column experiments were performed to quantify partitioning processes responsible for the retardation of carbon disulfide (CS2) vapor in partially saturated porous media. The results were compared with a theoretical approach taking into account the partitioning into the aqueous phase as well as adsorption to the solid matrix and to the air–water interface. The experiments were conducted in large, vertical columns (i.d. of 0.109 m) of 2 m length packed with different porous media. A slug of CS2 vapor and the conservative tracer argon was injected at the bottom of the column followed by a nitrogen chase. Different seepage velocities were applied to characterize the transport and to evaluate their impact on retardation. Concentrations of CS2 and argon were measured at the top outlet of the column using two gas chromatographs. The temporal-moment analysis for step input was employed to evaluate concentration breakthrough curves and to quantify dispersion and retardation. The experiments conducted showed a pronounced retardation of CS2 in moist porous media which increased with water saturation. The comparison with an analytical solution helped to identify the relative contributions of partitioning processes to retardation. Thus, the experiments demonstrated that migrating CS2 vapor is retarded as a result of partitioning processes. Moreover, CS2 dissolved in the bulk water is amenable to biodegradation. The first evidence of CS2 decay by biodegradation was found in the experiments. The findings contribute to the understanding of vapor-plume transport in the unsaturated zone and provide valuable experimental data for the transfer to field-like conditions

A study on Darcy versus Forchheimer models for flow through heterogeneous landfills including macropores

Flow through heterogeneous landfills that include macropores may occur under Reynolds numbers higher than those where Darcy’s law is valid. Extensions, such as a Forchheimer approach, may be required to include inertial effects. Our aim is developing predictive models for such landfills that are built from the low-level radioactive waste and debris of dismantled nuclear power plants. It consists of different materials, which after crushing result in a spatially heterogeneous distribution of porous-media properties in the landfills. Rain events or leakage, for example, may wash out radionuclides and transport them with the water flow. We investigate here the water flow and consider an inclusion of macropores. To deal with possibly high velocities, we choose the Forchheimer model and, taking different Forchheimer coefficients into account, compare it to the Darcy model. The focal points of the study are (i) the influence of the macropores on the flow field and (ii) the impact of the choice of the Forchheimer coefficient both on the solution and the computational effort. The results show that dependent on their size, macropores can dominate the flow field. Furthermore, Forchheimer coefficients introducing more inertial effects are associated with considerably higher runtimes

Comparing different coupling and modeling strategies in hydromechanical models for slope stability assessment

The dynamic interaction between subsurface flow and soil mechanics is often simplified in the stability assessment of variably saturated landslide-prone hillslopes. The aim of this study is to analyze the impact of conventional simplifications in coupling and modeling strategies on stability assessment of such hillslopes in response to precipitation using the local factor of safety (LFS) concept. More specifically, it investigates (1) the impact of neglecting poroelasticity, (2) transitioning from full coupling between hydrological and mechanical models to sequential coupling, and (3) reducing the two-phase flow system to a one-phase flow system (Richards’ equation). Two rainfall scenarios, with the same total amount of rainfall but two different relatively high (4 mm h-1) and low (1 mm h-1) intensities are considered. The simulation results of the simplified approaches are compared to a comprehensive, fully coupled poroelastic hydromechanical model with a two-phase flow system. It was found that the most significant difference from the comprehensive model occurs in areas experiencing the most transient changes due to rainfall infiltration in all three simplified models. Among these simplifications, the transformation of the two-phase flow system to a one-phase flow system showed the most pronounced impact on the simulated local factor of safety (LFS), with a maximum increase of +21.5% observed at the end of the high-intensity rainfall event. Conversely, using a rigid soil without poroelasticity or employing a sequential coupling approach with no iteration between hydromechanical parameters has a relatively minor effect on the simulated LFS, resulting in maximum increases of +2.0% and +1.9%, respectively. In summary, all three simplified models yield LFS results that are reasonably consistent with the comprehensive poroelastic fully coupled model with two-phase flow, but simulations are more computationally efficient when utilizing a rigid porous media and one-phase flow based on Richards’ equation.German Ministry of Education and Research (BMBF)framework of the R&D program GEOTECHNOLOGIENproject ‘Characterization, monitoring and modelling of landslide-prone hillslopes (CMM-SLIDE)’German Ministry of Economic Affairs and Climate (BMWK)German Aerospace Center for the AssimEO projec

Experimental methods and imaging for enzymatically induced calcite precipitation in a microfluidic cell

Enzymatically induced calcite precipitation (EICP) in porous media can be used as an engineering option to achieve precipitation in the pore space, for example, aiming at a targeted sealing of existing flow paths. This is accomplished through a porosity and consequent permeability alteration. A major source of uncertainty in modeling EICP is in the quantitative description of permeability alteration due to precipitation. This report presents methods for investigating experimentally the time‐resolved effects of growing precipitates on porosity and permeability on the pore scale, in a poly‐di‐methyl‐siloxane microfluidic flow cell. These methods include the design and production of the microfluidic cells, the preparation and usage of the chemical solutions, the injection strategy, and the monitoring of pressure drops for given fluxes for the determination of permeability. EICP imaging methods are explained, including optical microscopy and X‐ray microcomputed tomography (XRCT), and the corresponding image processing and analysis. We present and discuss a new experimental procedure using a microfluidic cell, as well as the general perspectives for further experimental and numerical simulation studies on induced calcite precipitation. The results of this study show the enormous benefits and insights achieved by combining both light microscopy and XRCT with hydraulic measurements in microfluidic chips. This allows for a quantitative analysis of the evolution of precipitates with respect to their size and shape, while monitoring their influence on permeability. We consider this to be an improvement of the existing methods in the literature regarding the interpretation of recorded data (pressure, flux, and visualization) during pore morphology alteration.Deutsche Forschungsgemeinschaft (DFG)Projekt DEA

A new simulation framework for soil-root interaction, evaporation, root growth, and solute transport

We have developed a general model concept and a flexible software framework for the description of plant-scale soil-root interaction processes including the essential fluid mechanical processes in the vadose zone. The model was developed in the framework of non-isothermal, multiphase, multicomponent flow and transport in porous media. The software is an extension of the open-source porous media flow and transport simulator DuMux to embedded mixed-dimensional coupled schemes. Our coupling concept allows us to describe all processes in a strongly coupled form and adapt the complexity of the governing equations in favor of either accuracy or computational efficiency. We have developed the necessary numerical tools to solve the strongly coupled nonlinear partial differential equation systems that arise with a locally mass conservative numerical scheme even in the context of evolving root architectures. We demonstrate the model concept and its features, discussing a virtual hydraulic lift experiment including evaporation, root tracer uptake on a locally refined grid, the simultaneous simulation of root growth and root water uptake, and an irrigation scenario comparing different models for flow in unsaturated soil. We have analyzed the impact of evaporation from soil on the soil water distribution around a single plant’s root system. Moreover, we have shown that locally refined grids around the root system increase computational efficiency while maintaining accuracy. Finally, we demonstrate that the assumptions behind the Richards equation may be violated under certain conditions

A new simulation framework for soil-root interaction, evaporation, root growth, and solute transport

We have developed a general model concept and a flexible software framework for the description of plant-scale soil-root interaction processes including the essential fluid mechanical processes in the vadose zone. The model was developed in the framework of non-isothermal, multiphase, multicomponent flow and transport in porous media. The software is an extension of the open-source porous media flow and transport simulator DuMux to embedded mixed-dimensional coupled schemes. Our coupling concept allows us to describe all processes in a strongly coupled form and adapt the complexity of the governing equations in favor of either accuracy or computational efficiency. We have developed the necessary numerical tools to solve the strongly coupled nonlinear partial differential equation systems that arise with a locally mass conservative numerical scheme even in the context of evolving root architectures. We demonstrate the model concept and its features, discussing a virtual hydraulic lift experiment including evaporation, root tracer uptake on a locally refined grid, the simultaneous simulation of root growth and root water uptake, and an irrigation scenario comparing different models for flow in unsaturated soil. We have analyzed the impact of evaporation from soil on the soil water distribution around a single plant’s root system. Moreover, we have shown that locally refined grids around the root system increase computational efficiency while maintaining accuracy. Finally, we demonstrate that the assumptions behind the Richards equation may be violated under certain conditions