Thermodynamically constrained averaging theory approach for modeling flow and transport phenomena in porous medium systems: 4. Species transport fundamentals

This work is the fourth in a series of papers on the thermodynamically constrained averaging theory (TCAT) approach for modeling flow and transport phenomena in multiscale porous medium systems. The general TCAT framework and the mathematical foundation presented in previous works are built upon by formulating macroscale models for conservation of mass, momentum, and energy, and the balance of entropy for a species in a phase volume, interface, and common curve. In addition, classical irreversible thermodynamic relations for species in entities are averaged from the microscale to the macroscale. Finally, we comment on alternative approaches that can be used to connect species and entity conservation equations to a constrained system entropy inequality, which is a key component of the TCAT approach. The formulations detailed in this work can be built upon to develop models for species transport and reactions in a variety of multiphase systems.     

Thermodynamically constrained averaging theory approach for modeling flow and transport phenomena in porous medium systems: 3. Single-fluid-phase flow

This work is the third in a series of papers on the thermodynamically constrained averaging theory (TCAT) approach to modeling flow and transport phenomena in multiscale porous medium systems. Building upon the general TCAT framework and the mathematical foundation presented in previous works in this series, we demonstrate the TCAT approach for the case of single-fluid-phase flow. The formulated model is based upon conservation equations for mass, momentum, and energy and a general entropy inequality constraint, which is developed to guide model closure. A specific example of a closed model is derived under limiting assumptions using a linearization approach and these results are compared and contrasted with the traditional single-phase-flow model. Potential extensions to this work are discussed. Specific advancements in this work beyond previous averaging theory approaches to single-phase flow include use of macroscale thermodynamics that is averaged from the microscale, the use of derived equilibrium conditions to guide a flux–force pair approach to simplification, use of a general Lagrange multiplier approach to connect conservation equation constraints to the entropy inequality, and a focus on producing complete, closed models that are solvable.     

Thermodynamically constrained averaging theory approach for modeling flow and transport phenomena in porous medium systems: 6. Two-fluid-phase flow

This work is the sixth in a series of papers on the thermodynamically constrained averaging theory (TCAT) approach for modeling flow and transport phenomena in multiscale porous medium systems. Building upon the general TCAT framework and the mathematical foundation presented in previous works, the limiting case of connected two-fluid-phase flow is considered. A constrained entropy inequality is developed based upon a set of primary restrictions. Formal approximations are introduced to deduce a general simplified entropy inequality (SEI). The SEI is used along with secondary restrictions and closure approximations consistent with the SEI to produce a general functional form of a two-phase-flow model. The general model is in turn simplified to yield a hierarchy of models by neglecting common curves and by neglecting both common curves and interfaces. The simplest case considered corresponds to a traditional two-phase-flow model. The more sophisticated models including interfaces and common curves are more physically realistic than traditional models. All models in the hierarchy are posed in terms of precisely defined variables that allow for a rigorous connection with the microscale. The explicit nature of the restrictions and approximations used in developing this hierarchy of models provides a clear means to both understand the limitations of traditional models and to build upon this work to produce more realistic models.     

Thermodynamically constrained averaging theory approach for modeling flow and transport phenomena in porous medium systems: 7. Single-phase megascale flow models

This work is the seventh in a series that introduces and employs the thermodynamically constrained averaging theory (TCAT) for modeling flow and transport in multiscale porous medium systems. This paper expands the previous analyses in the series by developing models at a scale where spatial variations within the system are not considered. Thus the time variation of variables averaged over the entire system is modeled in relation to fluxes at the boundary of the system. This implementation of TCAT makes use of conservation equations for mass, momentum, and energy as well as an entropy balance. Additionally, classical irreversible thermodynamics is assumed to hold at the microscale and is averaged to the megascale, or system scale. The fact that the local equilibrium assumption does not apply at the megascale points to the importance of obtaining closure relations that account for the large-scale manifestation of small-scale variations. Example applications built on this foundation are suggested to stimulate future work.     

Thermodynamically constrained averaging theory approach for modeling flow and transport phenomena in porous medium systems: 2. Foundation

This paper is the second in a series that details the thermodynamically constrained averaging theory (TCAT) approach for modeling flow and transport phenomena in porous medium systems. In this work, we provide the mathematical foundation upon which the theory is based. Elements of this foundation include definitions of mathematical properties of the systems of concern, previously available theorems needed to formulate models, and several theorems and corollaries, introduced and proven here. These tools are of use in producing complete, closed-form TCAT models for single- and multiple-fluid-phase porous medium systems. Future work in this series will rely and build upon the foundation laid in this work to detail the development of sets of closed models.     

Thermodynamically Constrained Averaging Theory Approach for Modeling Flow and Transport Phenomena in Porous Medium Systems: 8. Interface and Common Curve Dynamics

This work is the eighth in a series that develops the fundamental aspects of the thermodynamically constrained averaging theory (TCAT) that allows for a systematic increase in the scale at which multiphase transport phenomena is modeled in porous medium systems. In these systems, the explicit locations of interfaces between phases and common curves, where three or more interfaces meet, are not considered at scales above the microscale. Rather, the densities of these quantities arise as areas per volume or length per volume. Modeling of the dynamics of these measures is an important challenge for robust models of flow and transport phenomena in porous medium systems, as the extent of these regions can have important implications for mass, momentum, and energy transport between and among phases, and formulation of a capillary pressure relation with minimal hysteresis. These densities do not exist at the microscale, where the interfaces and common curves correspond to particular locations. Therefore, it is necessary for a well-developed macroscale theory to provide evolution equations that describe the dynamics of interface and common curve densities. Here we point out the challenges and pitfalls in producing such evolution equations, develop a set of such equations based on averaging theorems, and identify the terms that require particular attention in experimental and computational efforts to parameterize the equations. We use the evolution equations developed to specify a closed two-fluid-phase flow model.     

Thermodynamically constrained averaging theory approach for modeling flow and transport phenomena in porous medium systems: 1. Motivation and overview

We give several examples of weaknesses in classical, empirically derived models of transport phenomena in porous medium systems. We also place recent attempts to develop improved multiscale porous medium models using averaging theory in context and note deficiencies in these approaches. These deficiencies are found to arise in part from the manner in which thermodynamics is introduced into a constrained entropy inequality, which is used to guide the formation of closed models. Because of this, we briefly examine several established thermodynamic approaches and outline a framework to develop macroscale models that retain consistency with microscale physics and thermodynamics. This framework will be detailed and applied in future papers in this series.     

TCAT Analysis of Capillary Pressure in Non-equilibrium, Two-fluid-phase, Porous Medium Systems

Standard models of flow of two immiscible fluids in a porous medium make use of an expression for the dependence of capillary pressure on the saturation of a fluid phase. Data to support the mathematical expression is most often obtained through a sequence of equilibrium experiments. In addition to such expressions being hysteretic, recent experimental and theoretical studies have suggested that the equilibrium functional forms obtained may be inadequate for modeling dynamic systems. This situation has led to efforts to express relaxation of a system to an equilibrium capillary pressure in relation to the rate of change of saturation. Here, based on insights gained from the thermodynamically constrained averaging theory (TCAT) we propose that dynamic processes are related to changes in interfacial area between phases as well as saturation. A more complete formulation of capillary pressure dynamics is presented leading to an equation that is suitable for experimental study.     

Analytical Solutions for Water Flow and Solute Transport in the Unsaturated Zone

Analytical solutions for the water flow and solute transport equations in the unsaturated zone are presented. We use the Broadbridge and White nonlinear model to solve the Richards’ equation for vertical flow under a constant infiltration rate. Then we extend the water flow solution and develop an exact parametric solution for the advection-dispersion equation. The method of characteristics is adopted to determine the location of a solute front in the unsaturated zone. The dispersion component is incorporated into the final solution using a singular perturbation method. The formulation of the analytical solutions is simple, and a complete solution is generated without resorting to computationally demanding numerical schemes. Indeed, the simple analytical solutions can be used as tools to verify the accuracy of numerical models of water flow and solute transport. Comparison with a finite-element numerical solution indicates that a good match for the predicted water content is achieved when the mesh grid is one-fourth the capillary length scale of the porous medium. However, when numerically solving the solute transport equation at this level of discretization, numerical dispersion and spatial oscillations were significant.     

Modeling Variably Saturated Multispecies Reactive Groundwater Solute Transport with MODFLOW‐UZF and RT3D

A numerical model was developed that is capable of simulating multispecies reactive solute transport in variably saturated porous media. This model consists of a modified version of the reactive transport model RT3D (Reactive Transport in 3 Dimensions) that is linked to the Unsaturated‐Zone Flow (UZF1) package and MODFLOW. Referred to as UZF‐RT3D, the model is tested against published analytical benchmarks as well as other published contaminant transport models, including HYDRUS‐1D, VS2DT, and SUTRA, and the coupled flow and transport modeling system of CATHY and TRAN3D. Comparisons in one‐dimensional, two‐dimensional, and three‐dimensional variably saturated systems are explored. While several test cases are included to verify the correct implementation of variably saturated transport in UZF‐RT3D, other cases are included to demonstrate the usefulness of the code in terms of model run‐time and handling the reaction kinetics of multiple interacting species in variably saturated subsurface systems. As UZF1 relies on a kinematic‐wave approximation for unsaturated flow that neglects the diffusive terms in Richards equation, UZF‐RT3D can be used for large‐scale aquifer systems for which the UZF1 formulation is reasonable, that is, capillary‐pressure gradients can be neglected and soil parameters can be treated as homogeneous. Decreased model run‐time and the ability to include site‐specific chemical species and chemical reactions make UZF‐RT3D an attractive model for efficient simulation of multispecies reactive transport in variably saturated large‐scale subsurface systems.     

Lattice Boltzmann Models for Flow and Transport in Saturated Karst

Flow and transport simulation in karst aquifers remains a significant challenge for the ground water modeling community. Darcy's law–based models cannot simulate the inertial flows characteristic of many karst aquifers. Eddies in these flows can strongly affect solute transport. The simple two-region conduit/matrix paradigm is inadequate for many purposes because it considers only a capacitance rather than a physical domain. Relatively new lattice Boltzmann methods (LBMs) are capable of solving inertial flows and associated solute transport in geometrically complex domains involving karst conduits and heterogeneous matrix rock. LBMs for flow and transport in heterogeneous porous media, which are needed to make the models applicable to large-scale problems, are still under development. Here we explore aspects of these future LBMs, present simple examples illustrating some of the processes that can be simulated, and compare the results with available analytical solutions. Simulations are contrived to mimic simple capacitance-based two-region models involving conduit (mobile) and matrix (immobile) regions and are compared against the analytical solution. There is a high correlation between LBM simulations and the analytical solution for two different mobile region fractions. In more realistic conduit/matrix simulation, the breakthrough curve showed classic features and the two-region model fit slightly better than the advection-dispersion equation (ADE). An LBM-based anisotropic dispersion solver is applied to simulate breakthrough curves from a heterogeneous porous medium, which fit the ADE solution. Finally, breakthrough from a karst-like system consisting of a conduit with inertial regime flow in a heterogeneous aquifer is compared with the advection-dispersion and two-region analytical solutions.     

Thermodynamics and constitutive theory for multiphase porous-media flow considering internal geometric constraints

This paper provides the thermodynamic approach and constitutive theory for closure of the conservation equations for multiphase flow in porous media. The starting point for the analysis is the balance equations of mass, momentum, and energy for two fluid phases, a solid phase, the interfaces between the phases and the common lines where interfaces meet. These equations have been derived at the macroscale, a scale on the order of tens of pore diameters. Additionally, the entropy inequality for the multiphase system at this scale is utilized. The internal energy at the macroscale is postulated to depend thermodynamically on the extensive properties of the system. This energy is then decomposed to provide energy forms for each of the system components. To obtain constitutive information from the entropy inequality, information about the mechanical behavior of the internal geometric structure of the phase distributions must be known. This information is obtained from averaging theorems, thermodynamic analysis, and from linearization of the entropy inequality at near equilibrium conditions. The final forms of the equations developed show that capillary pressure is a function of interphase area per unit volume as well as saturation. The standard equations used to model multiphase flow are found to be very restricted forms of the general equations, and the assumptions that are needed for these equations to hold are identified.     

General conservation equations for multi-phase systems: 3. Constitutive theory for porous media flow

Equations which describe single phase fluid flow and transport through an elastic porous media are obtained by applying constitutive theory to a set of general multiphase mass, momentum, energy, and entropy equations. Linearization of these equations yields a set of equations solvable upon specification of the material coefficients which arise. Further restriction of the flow to small velocities proves that Darcy's law is a special case of the general momentum balance.     

Studying the Flow Dynamics of a Karst Aquifer System with an Equivalent Porous Medium Model

The modeling of groundwater flow in karst aquifers is a challenge due to the extreme heterogeneity of its hydraulic parameters and the duality in their discharge behavior, that is, rapid response of highly conductive karst conduits and delayed drainage of the low‐permeability fractured matrix after recharge events. There are a number of different modeling approaches for the simulation of the karst groundwater dynamics, applicable to different aquifer as well as modeling problem types, ranging from continuum models to double continuum models to discrete and hybrid models. This study presents the application of an equivalent porous model approach (EPM, single continuum model) to construct a steady‐state numerical flow model for an important karst aquifer, that is, the Western Mountain Aquifer Basin (WMAB), shared by Israel and the West‐Bank, using MODFLOW2000. The WMAB was used as a catchment since it is a well‐constrained catchment with well‐defined recharge and discharge components and therefore allows a control on the modeling approach, a very rare opportunity for karst aquifer modeling. The model demonstrates the applicability of equivalent porous medium models for the simulation of karst systems, despite their large contrast in hydraulic conductivities. As long as the simulated saturated volume is large enough to average out the local influence of karst conduits and as long as transport velocities are not an issue, EPM models excellently simulate the observed head distribution. The model serves as a starting basis that will be used as a reference for developing a long‐term dynamic model for the WMAB, starting from the pre‐development period (i.e., 1940s) up to date.     

New equations for binary gas transport in porous media,: Part 1: equation development

A rigorous understanding of the mass and momentum conservation equations for gas transport in porous media is vital for many environmental and industrial applications. We utilize the method of volume averaging to derive Darcy-scale, closure-level coupled equations for mass and momentum conservation. The up-scaled expressions for both the gas-phase advective velocity and the mass transport contain novel terms which may be significant under flow regimes of environmental significance. New terms in the velocity expression arise from the inclusion of a slip boundary condition and closure-level coupling to the mass transport equation. A new term in the mass conservation equation, due to the closure-level coupling, may significantly affect advective transport. Order of magnitude estimates based on the closure equations indicate that one or more of these new terms will be significant in many cases of gas flow in porous media.     

A stationary principle for non conservative systems

A stationary principle is described to yield governing integral formulations for dissipative systems. Variation is applied on selective terms of energy or momentum functionals resulting with force or mass balance equations respectively. Applying the principle for a motion of a viscous fluid yields the Navier-Stokes equations as an approximation of the functional (i.e. equating to zero part of the integrand). When a Darcy's flow regime in a porous media is considered, implementing a space averaging method on the resultant integral derived by the principle, Forchheimer's law for energy accumulation and solute transport equation for momentum assembling are yielded in differential form approximation of a more extended functional formulation.     

Interpolation between Darcy–Weisbach and Darcy for laminar and turbulent flows

An equation describing flow in an open channel with obstacles is derived, following the conservation of momentum approach used by Bélanger and St. Venant. When the obstacles are all submerged the result yields the Darcy–Weisbach equation for turbulent flow in pipes and open channels. When the obstacles are only partially submerged the result leads to the governing equation in a porous medium. If the flow is turbulent the square of the velocity is proportional to the hydraulic gradient and if the flow is laminar, which is the usual case, the velocity is proportional to the hydraulic gradient. This last result is in agreement with Darcy’s law in porous media. Thus our equation interpolates between and reduces to, the two fundamental results of Darcy. In general our equation should prove useful in practice for open flow in a channel with both submerged and emerging obstacles.     

基于水文-地球物理模型的地下水污染磁电阻率异常动态监测仿真

We present a forward-modeling investigation of time-dependent ground magnetometric resistivity （MMR） anomalies associated with transient leachate transport in groundwater systems. Numerical geo-electrical models are constructed based on the hydrological simulation results of leachate plumes from a highly conceptualized landfill system and the resultant MMR responses are computed using a modified finite difference software MMR2DFD. Three transmitter configurations （i.e., single source, MMR-TE, and MMR-TM modes） and two hydrological models （i.e., uniform and faulted porous media） are considered. Our forward modeling results for the uniform porous medium indicates that the magnetic field components perpendicular to the dominant current flow contain the most information of the underground targets and the MMR-TE mode is an appropriate configuration for detecting contaminant plumes. The modeling experiments for the faulted porous medium also confirm that the MMR method is capable of mapping and monitoring the extent of contaminant plumes in aroundwater systems.