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1.
The empirical Darcy's law of water transport in porous media, Fick's law of chemical diffusion, and Fourier's law of thermal transport have been widely used in geophysics/geochemistry for over 150 years. However, the strong couplings between water, temperature, and chemicals in a membrane porous medium have made these laws inapplicable and present a significant hurdle to the understanding of multiphase flow in such a material. Extensive experiments over the past century have observed chemical osmosis and thermal osmosis, but a model for understanding their underlying physicochemical basis has remained unavailable, because of the highly cross‐disciplinary and multiscale‐multiphase nature of the coupling. Based on the fundamental principles of nonequilibrium thermodynamics and mixture coupling theory, a rigorously theoretical and mathematical framework is proposed and a general model accounting for all of the coupled influences is developed. This leads to a simple and robust mathematical matrix for studying multiphase couplings in a membrane porous medium when all chemical components are electrically neutral. 相似文献
2.
Modeling reactive transport in porous media, using a local chemical equilibrium assumption, leads to a system of advection–diffusion
PDEs coupled with algebraic equations. When solving this coupled system, the algebraic equations have to be solved at each
grid point for each chemical species and at each time step. This leads to a coupled non-linear system. In this paper, a global
solution approach that enables to keep the software codes for transport and chemistry distinct is proposed. The method applies
the Newton–Krylov framework to the formulation for reactive transport used in operator splitting. The method is formulated
in terms of total mobile and total fixed concentrations and uses the chemical solver as a black box, as it only requires that
one be able to solve chemical equilibrium problems (and compute derivatives) without having to know the solution method. An
additional advantage of the Newton–Krylov method is that the Jacobian is only needed as an operator in a Jacobian matrix times
vector product. The proposed method is tested on the MoMaS reactive transport benchmark. 相似文献
3.
The Simpevarp area is one of the alternative sites being considered for the deep geological disposal of high level radioactive waste in Sweden. In this paper, a coupled regional groundwater flow and reactive solute transport model of the Simpevarp area is presented that integrates current hydrogeological and hydrochemical data of the area. The model simulates the current hydrochemical pattern of the groundwater system in the area. To that aim, a conceptual hydrochemical model was developed in order to represent the dominant chemical processes. Groundwater flow conditions were reproduced by taking into account fluid-density-dependent groundwater flow and regional hydrogeologic boundary conditions. Reactive solute transport calculations were performed on the basis of the velocity field so obtained. The model was calibrated and sensitivity analyses were carried out in order to investigate the effects of heterogeneities of hydraulic conductivity in the subsurface medium. Results provided by the reactive transport model are in good agreement with much of the measured hydrochemical data. This paper emphasizes the appropriateness of the use of reactive solute transport models when water-rock interaction reactions are involved, and demonstrates what powerful tools they are for the interpretation of hydrogeological and hydrochemical data from site geological repository characterization programs, by providing a qualitative framework for data analysis and testing of conceptual assumptions in a process-oriented approach. 相似文献
4.
Earthquake-related hydrochemical changes in thermal springs have been widely observed; however, quantitative modeling of the reactive transport process is absent. In the present study, we apply reactive transport simulation to capture the hydrochemical responses in a thermal spring following the Wenchuan Ms 8.0 and Lushan Ms 7.0 earthquakes. We first constrain deep reservoir geothermal fluid compositions and temperature by multicomponent geothermometry, and then a reactive geochemical transport model is constructed to reproduce the hydrochemical evolution process. The results show that the recharge from the shallow aquifer increases gradually until it reaches a peak because of the permeability enhancement caused by the Lushan earthquake, which may be the mechanism to explain the earthquake-related hydrochemical responses. In contrast to the postseismic effect of the Wenchuan earthquake, the chemical evolution can be considered as hydrochemical anomalies related to the Lushan earthquake. This study proves that the efficient simulation of reactive transport processes is useful for investigating earthquake-related signals in hydrochemical time series. 相似文献
5.
Performance-based design of landfill liners 总被引：6，自引：0，他引：6
Factors affecting chemical transport in geomembrane, clay and composite liners are reviewed, and a simplified performance-based method for evaluating landfill bottom liners is presented. For single geomembrane liners, mass transport of inorganic chemicals is calculated from the leakage rate from holes for an assumed frequency of hole occurrence. Transport of organic chemicals is obtained by accounting for molecular diffusion through the intact geomembrane. Migration of inorganic and organic chemicals in compacted clay liners is calculated using a solution of the 1D advection–dispersion-reaction equation. For composite liners consisting of a geomembrane and a clay liner, 3D flow and transport of inorganic chemicals is approximated using an equivalent 1D model for transport through an effective area of transport. The approximation is based on results from 3D analyses that have been conducted for a variety of cases. Migration of organic chemicals through composite liners is calculated using a 1D diffusion model. Applicability of the method is illustrated by using it to evaluate the relative performance of several different liner systems. 相似文献
6.
Prediction of the coupled chemo-mechanical behaviours of porous media is an important problem in many areas, i.e., expansive clays in geotechnical and petroleum engineering, engineered barriers in the underground storage of nuclear wastes, and biological tissues in biological engineering. A further complex condition occurs when the voids are not fully saturated by liquid, such that capillary effects cannot be neglected a priori and might play an important role. Focusing on the modelling of expansive clays in the geotechnical field and based on the modified mixture theory, the work presented in this paper contributes to the construction of a theoretical framework used to model such complex coupling behaviours. The Clausius–Duhem inequality, which governs the dissipation associated with mechanical work, phase transformation, mass transport and thermal transport, is rigorously derived. Based on this theoretical framework, a chemo-poro-elastic unsaturated model is developed. The model is subsequently used to simulate the salt solution infiltration process through an unsaturated expansive clayey soil that induces changes in the mechanical and hydraulic field quantities. The logical tendencies are obtained and provide a preliminary demonstration of the capabilities of the newly developed theoretical framework. 相似文献
7.
A new laboratory set-up for measurements of electrical, hydraulic, and osmotic fluxes in clays 总被引：4，自引：0，他引：4
Katja Heister Pieter J. Kleingeld Thomas J.S. Keijzer J.P. Gustav Loch 《Engineering Geology》2005,77(3-4):295-303
If clays are subjected to flows of fluid, electrical charge, chemicals, or heat, in most cases, flows of different types occur simultaneously, even if only one driving force is acting. These are so-called coupled flows. Examples of coupling phenomena are streaming potential and electroosmosis, induced by the flows of fluid and electrical charge, respectively.
Since the 1960s, laboratory devices have been constructed to measure streaming potentials and/or electroosmosis in clays or clayey soils. Due to their mechanical and hydraulic properties, clays are not easy to work with. Consequently, laboratory devices have to deal with various complications. A new design for an experimental set-up is proposed. Contrary to earlier devices, the clay sample is mounted in a flexible wall permeameter, which avoids sidewall leakage caused by the possible swell or shrink of the clay. Gold-coated gauze electrodes completely cover the surfaces of the sample, which are in contact with the solution reservoirs that ensure one-dimensional flow. In addition, the thickness of the sample is monitored during the experiment. The chemical composition of the reservoir fluids is controlled during the experiment. The device is flexible with respect to changing the solutions of both reservoirs independently, applying different hydraulic gradients, and measuring or applying electrical potentials. Finally, it is possible to mount undisturbed clay samples in the set-up, keeping them in situ during the whole experiment.
With this set-up, an extensive program of measurements of coupling phenomena like streaming potentials, electroosmosis, and membrane potentials in a sodium montmorillonite is started. Preliminary results of streaming potential measurements are presented and demonstrate that the build-up of a streaming potential due to a hydraulic gradient is a reproducible process that influences the water flow through the clay, and that the extent of the streaming potential depends on the salt concentration of the permeating solution. 相似文献
8.
The movement of chemicals through soil to groundwater is a major cause of degradation of water resources. In many cases, serious human and stock health implications are associated with this form of pollution. The study of the effects of different factors involved in transport phenomena can provide valuable information to find the best remediation approaches. Numerical models are increasingly being used for predicting or analyzing solute transport processes in soils and groundwater. This article presents the development of a stochastic finite element model for the simulation of contaminant transport through soils with the main focus being on the incorporation of the effects of soil heterogeneity in the model. The governing equations of contaminant transport are presented. The mathematical framework and the numerical implementation of the model are described. The comparison of the results obtained from the developed stochastic model with those obtained from a deterministic method and some experimental results shows that the stochastic model is capable of predicting the transport of solutes in unsaturated soil with higher accuracy than deterministic one. The importance of the consideration of the effects of soil heterogeneity on contaminant fate is highlighted through a sensitivity analysis regarding the variance of saturated hydraulic conductivity as an index of soil heterogeneity. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
9.
Numerical evaluation of multicomponent cation exchange reactive transport in physically and geochemically heterogeneous porous media 总被引：1，自引：0，他引：1
Experimental evidence and stochastic studies strongly show that the transport of reactive solutes in porous media is significantly
influenced by heterogeneities in hydraulic conductivity, porosity, and sorption parameters. In this paper, we present Monte
Carlo numerical simulations of multicomponent reactive transport involving competitive cation exchange reactions in a two-dimensional
vertical physically and geochemically heterogeneous medium. Log hydraulic conductivity, log K, and log cation exchange capacity (log CEC) are assumed to be random Gaussian functions with spherical semivariograms. Random
realizations of log K and log CEC are used as input data for the numerical simulation of multicomponent reactive transport with CORE2D, a general purpose reactive transport code. Longitudinal features of the fronts of reactive and conservative species are
computed from the temporal and spatial moments of depth-averaged concentrations. Monte Carlo simulations show that: (1) the
displacement of reactive fronts increases with increasing variance of log K, while it decreases with the variance of log CEC; (2) second-order spatial moments increase with increasing variances of
log K and log CEC; (3) uncertainties in the mean arrival time are largest (smallest) for negatively (positively) correlated log
K and Log CEC; (4) cations undergoing competitive cation exchange exhibit different apparent velocities and retardation factors
due to both physical and geochemical heterogeneities; and (5) the correlation between log K and log CEC affects significantly apparent cation retardation factors in heterogeneous aquifers. 相似文献
10.
含水层非均质性的刻画是模拟地下水中污染物运移的关键。以渗透系数为研究对象,构建了综合集合卡尔曼滤波方法、有效电阻率模型与地下水运移模型的同化框架,通过融合地球物理观测数据与污染物浓度观测数据来推估渗透系数的空间分布。基于理想算例,验证了该同化框架刻画含水层非均质渗透系数场的有效性,并针对不同初始参数信息与观测类型对比了耦合与非耦合水文地球物理方法的适用性。研究结果表明:基于集合卡尔曼滤波方法同化多种类型的观测数据,可有效地推估非均质参数空间分布。当初始信息较准确时,耦合方法的参数推估精度更高;初始信息存在偏差时,非耦合方法有更好的同化效果。由于非耦合方法计算成本较低且对初始信息缺失时适用性更强,在实际应用中可先基于非耦合方法初步估计参数,再利用耦合方法进一步提高参数推估精度。融合多种类型观测数据可有效提高参数推估效果。 相似文献
11.
12.
Robert B. Heimann 《Applied Geochemistry》1987,2(5-6)
The coexistence of chemical potential gradients of solute species in a hydrothermal solution, and a temperature gradient imposed by a heat source may lead to complex coupled transport of matter and heat. If the geological material is permeable to solutes, thermal diffusion (Soret effect) may constitute an important transport mechanism that could redistribute ionic species in the fluid phase. An attempt is made to explain, by stability theory, the non-steady-state behaviour of the system and the temperature oscillations within a thin convective layer adjacent to the walls of the heat source. 相似文献
13.
14.
Mark S. Ghiorso 《Contributions to Mineralogy and Petrology》1987,96(3):291-313
Lasaga's (1982) Master Equation for crystal growth is solved for multicomponent systems in situations which allow for coupled diffusion of melt species. The structure of the solution is explored in some detail for the case of a constant diffusion coefficient matrix. Incorporating these results, the growth of plagioclase is modeled in undercooled tholeiitic melts by approximating interface growth rates with (1) a reduced growth rate function and with (2) calculated solid-liquid solution properties obtained from the silicate liquid solution model of Ghiorso et al. (1983; appendix of Ghiorso 1985). For this purpose algorithms are provided for estimating the liquidus temperature or the chemical affinity of a multicomponent solid solution precipitating from a complex melt of specified bulk composition. Compositional trends in initial solids produced by successive degrees of undercooling are opposite to those predicted in the binary system NaAlSi3O8-CaAl2Si2O8. Calculations suggest that the solid phase and interface melt compositions rapidly approach a steady state for a given degree of undercooling. Consequently, the overall isothermal growth rate of plagioclase forming from tholeiitic melts appears to be entirely diffusion controlled. In magmatic systems the multicomponent growth equations allow for the formation of oscillatory zoned crystals as a consequence of the couplingr between interface reaction kinetics and melt diffusion. The magnitude of this effect is largely dependent upon the asymmetry of the diffusion coefficient matrix. Methods are described to facilitate the calibration of diffusion matrices from experimental data on multicomponent penetration curves.Experimental results (Lesher and Walker 1986) on steady state Soret concentration profiles resulting from thermal diffusion in MORB and andesitic liquids are analyzed using the theory of multicomponent linear irreversible thermodynamics. Under conditions where the entropy production is minimized, a linear relationship is derived between liquid chemical potentials and temperature. This relationship is utilized to evaluate the validity of the solution model of Ghiorso et al. (1983) in melts up to 300° C above their liquidus. The results indicate that configurational entropies are accurately modeled for MORB and andesite bulk compositions. The modeling fails in two four-component systems tested. Equations are derived which allow the calibration of multicomponent regular solution parameters from steady state Soret arrays. An algorithm is demonstrated which permits the calculation of steady state Soret concentration profiles, given an overall bulk melt composition and temperature gradient. This algorithm uses the liquid solution properties of Ghiorso et al. (1983) and constants obtained from the experimental measurements of Lesher and Walker (1986). 相似文献
15.
16.
Pasha Ameli Jean E. Elkhoury Joseph P. Morris Russell L. Detwiler 《Rock Mechanics and Rock Engineering》2014,47(5):1563-1573
Reactive fluid-flow experiments in fractures subjected to normal stress suggest the potential for either increased or decreased permeability resulting from fracture-surface dissolution. We present a computational model that couples mechanical deformation and chemical alteration of fractures subjected to constant normal stress and reactive fluid flow. The model explicitly represents micro-scale roughness of the fracture surfaces and calculates elastic deformation of the rough surfaces using a semi-analytical approach that ensures the surfaces remain in static equilibrium. A depth-averaged reactive transport model calculates chemical alteration of the surfaces, which leads to alteration of the contacting fracture surfaces. The mechanical deformation and chemical alteration calculations are explicitly coupled, which is justified by the disparate timescales required for equilibration of mechanical stresses and reactive transport processes. An idealized analytical representation of dissolution from a single contacting asperity shows that under reaction-limited conditions, contacting asperities can dissolve faster than the open regions of the fracture. Computational simulations in fractures with hundreds of contacting asperities show that the transition from transport-limited conditions (low flow rates) to reaction-rate-limited conditions (high flow rates) causes a shift from monotonically increasing permeability to a more complicated process in which permeability initially decreases and then increases as contacting asperities begin to dissolve. These results are qualitatively consistent with a number of experimental observations reported in the literature and suggest the potential importance of the relative magnitude of mass transport and reaction kinetics on the evolution of fracture permeability in fractures subjected to combined normal stress and reactive fluid flow. 相似文献
17.
The possibility that gradients in concentration may develop within single pores and fractures, potentially giving rise to scale-dependent mineral dissolution rates, was investigated with experimentally validated reactive transport modeling. Three important subsurface mineral phases that dissolve at widely different rates, calcite, plagioclase, and iron hydroxide, were considered. Two models for analyzing mineral dissolution kinetics within a single pore were developed: (1) a Poiseuille Flow model that applies laboratory-measured dissolution kinetics at the pore or fracture wall and couples this to a rigorous treatment of both advective and diffusive transport within the pore, and (2) a Well-Mixed Reactor model that assumes complete mixing within the pore, while maintaining the same reactive surface area, average flow rate, geometry, and multicomponent chemistry as the Poiseuille Flow model. For the case of a single fracture, a 1D Plug Flow Reactor model was also considered to quantify the effects of longitudinal versus transverse mixing. Excellent agreement was obtained between results from the Poiseuille Flow model and microfluidic laboratory experiments in which pH 4 and 5 solutions were flowed through a single 500 μm diameter by 4000 μm long cylindrical pore in calcite. The numerical modeling and time scale analysis indicated that rate discrepancies arise primarily where concentration gradients develop under two necessary conditions: (1) comparable rates of reaction and advective transport, and (2) incomplete mixing via molecular diffusion. For plagioclase and iron hydroxide, the scaling effects are negligible at the single pore and fracture scale because of their slow rates. In the case of calcite, where dissolution rates are rapid, scaling effects can develop at high flow rates from 0.1 to 1000 cm/s and for fracture lengths less than 1 cm. Under more normal flow conditions where flow is usually slower than 0.001 cm/s, however, mixing via molecular diffusion is effective in homogenizing the concentration field, thus eliminating any discrepancies between the Poiseuille Flow and the Well-Mixed Reactor model. The analysis suggests that concentration gradients are unlikely to develop within single pores and fractures under typical geological/hydrologic conditions, implying that the discrepancy between laboratory and field rates must be attributed to other factors. 相似文献
18.
A dual-porosity model for the study of chemical effects on the swelling behaviour of MX-80 bentonite
Significant chemical influence on the swelling potential of MX-80 bentonite was observed during swelling tests where specimens were hydrated with highly concentrated brine. The maximum swelling pressure for specimens hydrated with brine was about 30% of the maximum swelling pressure for the same specimens hydrated with de-ionized water. The maximum swelling pressure was attained within tens of hours of brine infiltration and further decreased by half within a year. A fully coupled hydro–mechanical–chemical (HMC) dual-porosity model is proposed in this paper to interpret the swelling behaviour of MX-80 when infiltrated with brine. The dependence of hydraulic and mechanical properties on such factors as porosity, salinity and water content was investigated. A nonlinear elastic constitutive model was proposed to correlate the swelling pressure with the variation in the microporosity. The chemical effects on the mechanical behaviour were coupled at the micropore level. A number of relationships have been developed for MX-80, i.e. micropore permeability as a function of void ratio, water retention characteristics of micropores and macropores, micropore dependence on water content and the diffusion coefficients of the two types of pore structure. The proposed model was successful in reproducing both quantitatively and qualitatively the experimental results from two sets of infiltration experiments on compacted MX-80 bentonite.
相似文献19.
Thermal oil recovery processes involve high pressures and temperatures, leading to large volume changes and induced stresses. These cannot be handled by traditional reservoir simulation because it does not consider coupled geomechanics effects. In this paper we present a fully coupled, thermal half‐space model using a hybrid DDFEM method. A finite element method (FEM) solution is adopted for the reservoir and the surrounding thermally affected zone, and a displacement discontinuity method is used for the surrounding elastic, non‐thermal zone. This approach analyzes stress, pressure, temperature and volume change in the reservoir; it also provides stresses and displacements around the reservoir (including transient ground surface movements) in a natural manner without introducing extra spatial discretization outside the FEM zone. To overcome spurious spatial temperature oscillations in the convection‐dominated thermal advection–diffusion problem, we place the transient problem into an advection–diffusion–reaction problem framework, which is then efficiently addressed by a stabilized finite element approach, the subgrid‐scale/gradient subgrid‐scale method. Copyright © 2008 John Wiley & Sons, Ltd. 相似文献
20.
A modeling study was carried out to evaluate the influence of aquifer heterogeneity, as represented by geologic layering, on heat transport and storage in an aquifer thermal energy storage (ATES) system in Agassiz, British Columbia, Canada. Two 3D heat transport models were developed and calibrated using the flow and heat transport code FEFLOW including: a “non-layered” model domain with homogeneous hydraulic and thermal properties; and, a “layered” model domain with variable hydraulic and thermal properties assigned to discrete geological units to represent aquifer heterogeneity. The base model (non-layered) shows limited sensitivity for the ranges of all thermal and hydraulic properties expected at the site; the model is most sensitive to vertical anisotropy and hydraulic gradient. Simulated and observed temperatures within the wells reflect a combination of screen placement and layering, with inconsistencies largely explained by the lateral continuity of high permeability layers represented in the model. Simulation of heat injection, storage and recovery show preferential transport along high permeability layers, resulting in longitudinal plume distortion, and overall higher short-term storage efficiencies. 相似文献