Contaminant transport with non‐equilibrium processes in unsaturated soils and implicit characteristic Galerkin scheme

A non‐equilibrium sorption—advection—diffusion model to simulate miscible pollutant transport in saturated–unsaturated soils is presented. The governing phenomena modelled in the present simulation are: convection, molecular diffusion, mechanical dispersion, sorption, immobile water effect and degradation, including both physical and chemical non‐equilibrium processes. A finite element procedure, based on the characteristic Galerkin method with an implicit algorithm is developed to numerically solve the model equations. The implicit algorithm is formulated by means of a combination of both the precise and the traditional numerical integration procedures. The stability analysis of the algorithm shows that the unconditional stability of the present implicit algorithm is enhanced as compared with that of the traditional implicit numerical integration procedure. The numerical results illustrate good performance of the present algorithm in stability and accuracy, and in simulating the effects of all the mentioned phenomena governing the contaminant transport and the concentration distribution. Copyright © 2000 John Wiley & Sons, Ltd.     

环境中氡运移理论与计算方法研究

本文根据氡运移的扩散与对流理论建立了任意形状介质中氡运移方程、大地岩石、土壤中氡的运移方程和大地—大气氡交换理论模型。通过模型实验研究了介质中氡运移规律并验证所建立的氡运移的理论公式。运用大地—大气氡交换模型计算了江西临川市某住宅区空气中氡浓度,取得了初步的应用效果。     

非饱和土中热−湿−盐耦合作用的稳态分析

以多孔介质理论为基础,研究了稳态条件下非饱和土中温度?水分?盐分多场耦合问题。考虑非饱和土的孔隙被液态水、溶解的盐分、水蒸气和干燥气体等填充,在质量和能量守恒的基础上获得了非饱和土中水分、气体、盐分的质量守恒方程以及能量守恒方程。考虑一维稳态问题,选取温度、孔隙气压、孔隙水压和盐溶液浓度以及它们的导数作为状态变量,得到了问题的状态方程组。在给定的边界条件下,采用打靶法求解了该强耦合的非线性变系数微分方程组,通过与已有的试验结果相比较,验证了模型的有效性。基于数值算例,参数分析了含水率、温度边界、孔隙率等条件对非饱和土中温度场、水分场和盐分场分布的影响规律。     

Modeling coupled THM processes of geological porous media with multiphase flow: Theory and validation against laboratory and field scale experiments

A FEM model for analysis of fully coupled multiphase flow, thermal transport and stress/deformation in geological porous media was developed based on the momentum, mass and energy conservation laws of the continuum mechanics and the averaging approach of the mixture theory over a three phase (solid–liquid–gas) system. Six processes (i.e. stress–strain, water flow, gas flow, vapor flow, heat transport and porosity evolution processes) and their coupling effects are considered, which not only makes the problem well-defined, but renders the governing PDEs closed, complete, compact and compatible. Displacements, pore water pressure, pore gas pressure, pore vapor pressure, temperature and porosity are selected as basic unknowns. The physical phenomena such as phase transition, gas solubility in liquid, thermo-osmosis, moisture transfer and moisture swelling are modeled. As a result, the relative humidity and other related variables in porous media can be evaluated on a sounder physical basis. A three dimensional computer code, THYME3D, was developed, with eight degrees of freedom at each node. The laboratory CEA Mock-up test and the field scale FEBEX benchmark test on bentonite performance assessment for underground nuclear waste repositories were used to validate the numerical model and the software. The coupled THM behaviors of the bentonite barriers were satisfactorily simulated, and the effects and impacts of the governing equations, constitutive relations and property parameters on the coupled THM processes were understood in terms of more straightforward interpretation of physical processes at microscopic scale of the porous media. The work developed enables further in-depth research on fully coupled THM or THMC processes in porous media.     

Moisture Transport Through Sprayed Concrete Tunnel Linings

Waterproofing of permanent sprayed concrete tunnel linings with sprayed membranes in a continuous sandwich structure has been attempted since 2000 and has seen increased use in some countries. The main function of a sprayed membrane from a waterproofing perspective is to provide crack bridging and hence prevent flow of liquid water into the tunnel through cracks and imperfections in the concrete material. However, moisture can migrate through the concrete and EVA-based membrane materials by capillary and vapor diffusion mechanisms. These moisture transport mechanisms can have an influence on the degree of saturation, and may influence the pore pressures in the concrete material as well as risk of freeze–thaw damage of the concrete and membrane. The paper describes a detailed study of moisture transport material parameters, moisture condition in tunnel linings and climatic conditions tunnels in hard rock in Norway. These data have been included in a hygrothermal simulation model in the software WUFI for moisture transport to substantiate moisture transport and long-term effects on saturation of the concrete and membrane material. The findings suggest that EVA-based membranes exhibit significant water absorption and vapor transport properties although they are impermeable to liquid water flow. State-of-the-art sprayed concrete material applied with the wet mix method exhibits very low hydraulic conductivities, lower than 10^?14 m/s, thus saturated conductive water flow is a very unlikely dominant transport mechanism. Moisture transport through the lining structure by capillary flow and vapor diffusion are calculated to approximately 3 cm³/m² per day for lining thicknesses in the range of 25–35 cm and seasonal Nordic climate variations. The calculated moisture contents in the tunnel linings from the hygrothermal simulations are largely in agreement with the measured moisture contents in the tunnel linings. The findings also indicate that the concrete material exhibits a reduction of saturation on the immediate inside of the membrane. Near the location of the waterproofing membrane on either side, the concrete material exhibits degrees of capillary saturation between 85 and 95 %. Moisture content in the membrane is found to be consistently in the range of 12–17 % by weight, corresponding to a degree of saturation of 30–35 %. Possible effects of such moisture contents are lower risk of freezing degradation, higher tensile bonding strengths at the membrane interfaces, and a reduced risk of pore pressure in the concrete material.     

Hydro‐mechanical modeling of cohesive crack propagation in multiphase porous media using the extended finite element method

In this paper, a numerical model is developed for the fully coupled hydro‐mechanical analysis of deformable, progressively fracturing porous media interacting with the flow of two immiscible, compressible wetting and non‐wetting pore fluids, in which the coupling between various processes is taken into account. The governing equations involving the coupled solid skeleton deformation and two‐phase fluid flow in partially saturated porous media including cohesive cracks are derived within the framework of the generalized Biot theory. The fluid flow within the crack is simulated using the Darcy law in which the permeability variation with porosity because of the cracking of the solid skeleton is accounted. The cohesive crack model is integrated into the numerical modeling by means of which the nonlinear fracture processes occurring along the fracture process zone are simulated. The solid phase displacement, the wetting phase pressure and the capillary pressure are taken as the primary variables of the three‐phase formulation. The other variables are incorporated into the model via the experimentally determined functions, which specify the relationship between the hydraulic properties of the fracturing porous medium, that is saturation, permeability and capillary pressure. The spatial discretization is implemented by employing the extended finite element method, and the time domain discretization is performed using the generalized Newmark scheme to derive the final system of fully coupled nonlinear equations of the hydro‐mechanical problem. It is illustrated that by allowing for the interaction between various processes, that is the solid skeleton deformation, the wetting and the non‐wetting pore fluid flow and the cohesive crack propagation, the effect of the presence of the geomechanical discontinuity can be completely captured. Copyright © 2012 John Wiley & Sons, Ltd.     

饱和多孔介质中水力-力学-传质耦合过程的混合有限元法

对饱和多孔介质提出了一个含溶混污染物输运（传质）过程的混合元方法,其中污染物输运过程数学模型包含了对流、机械逸散、分子弥散和吸附等机制。固相位移、应变和有效应力,孔隙水压力、压力空间梯度和Darcy速度,污染物浓度、浓度空间梯度和浓度流量在单元内均为独立变量分别插值。基于胡海昌-Washizu三变量广义变分原理,结合可以滤掉虚假振荡的特征线方法,推导出饱和土中水力-力学-传质耦合问题控制方程的单元弱形式,并导出了混合元计算公式。数值模拟证明了所提出的方法可以提供与传统4点积分方案同样精度,同时能够提高计算效率。     

Multi‐species diffusion analysis in porous media under various dry density and temperature conditions: molecular dynamics simulation,homogenization analysis,and finite element method

In porous media, chemical species that dissolve in pore water can be transported via diffusion mechanisms or advective fluxes, close to or far away from where precipitation occurs. In the case of a high‐level radioactive waste disposal system, compacted bentonite is used in a buffer material in an engineering barrier system to minimize the amount of specific nuclides that breach into the surrounding host rock. To minimize breaching, it is very important to understand the transport mechanism of multiple chemical species in porous media. In the following research, we introduced FEM analysis methods using the results of the molecular dynamics simulation and homogenization analysis (MD/HA) method. First, the diffusion coefficients of ions (Cl^?, I^?, and Na⁺) in different water layers of Na‐beidellite were calculated using the MD/HA procedure under various dry density (1.2, 1.6, and 2.0 Mg/m³) and temperature (293, 323, and 363 K) conditions. Next, using FEM analysis that used the MD/HA results as input parameters, the diffusion behaviors of ions in porous media were calculated. The results indicate that the diffusion coefficients of the interlayer water in Na‐beidellite are different from the diffusion coefficients under dry density conditions. Further, the concentration profiles (C_t/C₀) of iodine and chloride are proportional to temperature but inversely proportional to dry density. Copyright © 2014 John Wiley & Sons, Ltd.     

Numerical estimation of effective diffusion coefficients for charged porous materials based on micro-scale analyses

In order to describe diffusive transport of solutes through a porous material, estimation of effective diffusion coefficients is required. It has been shown theoretically that in the case of uncharged porous materials the effective diffusion coefficient of solutes is a function of the pore morphology of the material and can be described by the tortuosity (tensor) (Bear, 1988 [1]). Given detailed information of the pore geometry at the micro-scale the tortuosity of different materials can be accurately estimated using homogenization procedures. However, many engineering materials (e.g., clays and shales) are characterized by electrical surface charges on particles of the porous material which strongly affect the (diffusive) transport properties of ions. For these type of materials, estimation of effective diffusion coefficients have been mostly based on phenomenological equations with no link to underlying micro-scale properties of these charged materials although a few recent studies have used alternative methods to obtain the diffusion parameters (Jougnot et al., 2009; Pivonka et al., 2009; Revil and Linde, 2006 2, 3 and 4). In this paper we employ a recently proposed up-scaled Poisson–Nernst–Planck type of equation (PNP) and its micro-scale counterpart to estimate effective ion diffusion coefficients in thin charged membranes. We investigate a variety of different pore geometries together with different surface charges on particles. Here, we show that independent of the charges on particles, a (generalized) tortuosity factor can be identified as function of the pore morphology only using the new PNP model. On the other hand, all electro-static interactions of ions and charges on particles can consistently be captured by the ratio of average concentration to effective intrinsic concentration in the macroscopic PNP equations. Using this formulation allows to consistently take into account electrochemical interactions of ions and charges on particles and so excludes any ambiguity generally encountered in phenomenological equations.     

Numerical Analysis of Space–Time Finite Element Formulations for Miscible Displacements

A finite element formulation is proposed to approximate a nonlinear system of partial differential equations, composed by an elliptic subsystem for the pressure–velocity and a transport equation (convection–diffusion) for the concentration, which models the incompressible miscible displacement of one fluid by another in a rigid porous media. The pressure is approximated by the classical Galerkin method and the velocity is calculated by a post-processing technique. Then, the concentration is obtained by a Galerkin/least-squares space–time (GLS/ST) finite element method. A numerical analysis is developed for the concentration approximation. Then, stability, convergence and numerical results are presented confirming the a priori error estimates.     

A micromechanics model for molecular diffusion in materials with complex pore structure

Molecular diffusion in fully saturated porous materials is strongly influenced by the pore space, which, in general, is characterized by a complex topological structure. Hence, information on macroscopic diffusion properties requires up‐scaling of transport processes within nano‐pores and micro‐pores over several spatial scales. A new model in the framework of continuum micromechanics is proposed for predicting the effective molecular diffusivity in porous materials. Considering a representative volume element, characterizing a porous material without any information about the pore space microstructure complexity, the uniform flux is perturbed by recursively embedding shape information hierarchically in the form of the ESHELBY matrix‐inclusion morphology to obtain the effective diffusivity as a function of the recurrence level and the porosity. The model predicts a threshold value for the porosity, below which no molecular diffusion can occur because of the presence of isolated pore clusters that are not connected and unavailable for transport. The maximum porosity, below which no molecular transport is possible, is predicted as one‐third for spherical inclusions. The model allows for extensions to more complex morphologies of the inclusions. We also identify, that the effects of the micro‐structure on molecular transport are characterized by porosity dependent long‐range and short‐range interactions. The developed framework is extended to incorporate realistic pore size distributions across several spatial scales by means of a distribution function within the hierarchical homogenization scheme. Available experimental results assert the model predictions. Copyright © 2015 John Wiley & Sons, Ltd.     

Theoretical study and simulation of moisture transport in unsaturated porous media by periodic homogenization

In this work, the macroscopic Richards equation for moisture transport is established in unsaturated porous media using periodic homogenization. By performing dimensional analysis on microscopic equations of moisture transfer, dimensional numbers characterizing moisture transport appear. The application of the asymptotic homogenization leads to the classical Richards equation, which is justified rigorously this way. Moreover, we obtain an accurate definition of the homogenized diffusion tensor of moisture involving the geometric properties of the microstructure and known transport properties of the material. A different behavior for the transport of water vapor between hygroscopic and super‐hygroscopic region is revealed. Finally, a simple 2D example where an analytical solution exists is addressed. Copyright © 2014 John Wiley & Sons, Ltd.     

Heterogeneous modelling behaviour at an interface in porous media

The fluid flow induced by an incident wave at a discontinuity separating two porous media is governed by the hydraulic permeabilities of both media and that of the interface. In the context of Biot’s theory, we derive the time-harmonic Green’s function for the two half-space problem allowing incident fast and slow dilatational waves to assess the heterogeneous modelling behaviour for diverse hydraulic conditions. It is found that when at least one of the media is permeated with inviscid fluids, heterogeneous modelling simulates open boundary conditions. On the other hand, when the model is saturated with viscous fluids, the modelling reproduces restrained fluid flow whose values correspond to sealed pore interface conditions, in agreement with the theoretical results. Therefore the numerical technique models correctly the wave diffusion and propagation phenomena attendant at the boundary.     

A coupled model for heating and hydratation in unsaturated clays

Knowledge of transport processes of heat and moisture in soils of arid zones is vital to understanding the environmental and economic impacts of many activities: agriculture, waste disposal, geoenvironmental practices and earth sciences. Through extensive review and study on the different aspects of coupled transfer processes in swelling porous media, a general mathematical model for coupled heat, moisture, air flow and deformation problems in clayey soils is proposed in a consistent and unified manner. The model is characterized by the presence of a deformable solid matrix filled with two fluid phases (liquid water and air). In the proposed model, both pore water and air transfers are assumed to be governed by the generalized Darcy’s law. Fully coupled, non-linear partial differential equations are established and then solved by using a Galerkin weighted residual approach in space domain and an implicit integrating scheme in time domain. The obtained model has been finally validated by means of some case tests for the prediction of the thermo-hydro-mechanical behaviour of unsaturated swelling soils. The calculated relative errors between experimental and numerical results are 3% for temperature and 7% for stresses. Consequently, the developed numerical model predicts satisfactory results, compared to experimental test measures. The model is applicable to two-dimensional problems with various initial and boundary conditions; non-linear soil parameters can be easily included in this model.     

Macroscopic diffusivity in concrete determined by computational homogenization

Effective moisture and chloride ion diffusivity coefficients for concrete are determined by computational homogenization, where concrete is modeled on the mesoscale as a heterogenous three‐phase composite material. By imposing moisture and chloride ion gradients on a representative volume element, effective macroscale properties are obtained through finite element analysis. A parametric study of the effects of the ballast content was carried out. The numerical results correspond well with an estimate of the Hashin–Shtrikman type available in the literature. The computational homogenization strategy proposed here also includes the interfacial transition zone, and its influence on the effective diffusivity coefficients is assessed. Copyright © 2012 John Wiley & Sons, Ltd.     

A reconstruction method for three‐dimensional pore space using multiple‐point geology statistic based on statistical pattern recognition and microstructure characterization

To predict the macroscopic properties (e.g., transport, electromagnetic, and mechanical properties) of porous media, it is necessary to have a three‐dimensional (3D) representation of porous media. We reconstruct the geologically realistic 3D structure of Fontainebleau sandstone based on the two‐dimensional (2D) thin sections by using the multiple‐point statistics method. For this method, the size of template is an important parameter that reflects the perceived scale of spatial structure of porous media. In this paper, we take advantage of entropy method to obtain the appropriate size of the template, which is proven to be correct and feasible. The reconstruction method proposed by us combines successive 2D MPS simulations as well as 3D MPS simulation, which takes account into the pore structure information (e.g., heterogeneity and connectivity) both intralayer and interlayer. This reconstruction method is tested on Fontainebleau sandstone for which 3D images from micro‐CT scanning are available. Applying local percolation theory analysis, this new approach can depict the expected patterns of geological heterogeneities. In addition, it also can well reproduce a high degree of connectivity of the pore space better than other reconstruction methods based on lower‐order statistics. Copyright © 2011 John Wiley & Sons, Ltd.     

Two-dimensional horizontal modeling of fine-sediment transport at the South Channel–North Passage of the partially mixed Changjiang River estuary,China

Tidal flow and fine-sediment transport at the South Channel–North Passage of the partially-mixed Changjiang River estuary were studied using a two-dimensional horizontal (2DH) numerical model. This 2DH model was achieved by depth-integrating the momentum and convection–diffusion equations. The Alternating Direction Implicit scheme was used to solve the governing equations. The iterative method was adopted for the calculation of convection and diffusion terms of momentum equation. Comparisons between calculated and measured results (tidal elevations and depth-averaged velocities) have shown reasonable agreement. Horizontal distributions of tidal current velocity and suspended sediment concentration were qualitatively consistent with observations. Those modeled results were analyzed to elucidate the mechanisms for the formation of the turbidity maximum and intratidal variations in fine-sediment transport processes.     

多孔介质中含均相/非均相反应传质过程数值模拟

结合化学反应方程式,并应用多孔多相介质溶混污染物输运过程的数值模型,对多孔多相介质中含均相/非均相化学反应传质过程进行了数值模拟。化学反应主要包含均相快速/慢速和非均相快速/慢速等5种化学反应过程,溶质输运行为的控制机制主要考虑对流、扩散及降解、吸附等。基于原有的隐式特征线Galerkin离散化的有限元方法,求解模型控制方程的边值初值问题,求解过程中把均相化学反应物质中按照反应物和生成物分开,非均相反应物质按照固相和液相分开,对均相反应物及非均相液相物质浓度耦合求解,而均相生成物和非均相固相物质独立求解。使方程组按照其不同类型进行分类,同时可减少未知数的个数。对于含有非线性内状态变量的右端项进行迭代求解。数值例题结果验证了所提出的数值方法的有效性、计算精度和稳定性。     

介质润湿性和非均质性对重非水相运移影响孔隙尺度机制研究

重非水相(DNAPLs)是地下水常见的有机污染物,理解其运移机制对于污染物修复具有重要意义.为解释实验中多孔介质润湿性对DNAPL的流动速度及残余饱和度的影响,使用多相流相场法,在构造的二维孔隙中模拟DNAPL液滴的下落过程.结果表明:模拟能准确刻画多相流界面的不稳定性,重现与实验室尺度相似的现象.文章提出的双界面模型...     

Numerical modeling of strongly coupled microscale multiphase flow and solid deformation

When fluid flows in porous media under subsurface conditions, significant deformation can occur. Such deformation is dependent on structural and phase characteristics. In this paper, we investigate the effect of multiphase flow on the deformation of porous media at the pore scale by implementing a strongly coupled partitioned solver discretized with finite volume (FV) technique. Specifically, the role of capillary forces on grain deformation in porous media is investigated. The fluid and solid subdomains are meshed using unstructured independent grids. The model is applied for solving multiphase coupled equations and is capable of capturing pore scale physics during primary drainage by solving the Navier-Stokes equation and advecting fluid indicator function using volume of fluid (VOF) while the fluid is interacting with a nonlinear elastic solid matrix. The convergence of the coupled solver is accelerated by Aitken underrelaxation. We also reproduce geomechanical stress conditions, at the pore scale, by applying uniaxial stress on the solid while simultaneously solving the multiphase fluid-solid interaction problem to investigate the effect of external stress on fluid occupancy, velocity-field distribution, and relative permeability. We observe that the solid matrix exhibits elasto-capillary behavior during the drainage sequence. Relative permeability endpoints are shifted on the basis of the external stress exerted.