Understanding groundwater flow systems and how these control transport is an essential part in assessing the suitability of subsurface environments as hosts for storage of toxic waste. Therefore it is important to be able to integrate knowledge obtained from field characterisation of the subsurface with methods which can be used to evaluate and predict possible impact on surrounding environments.In this thesis I investigate the characteristics of flow and transport in discrete fracture networks by analysing Eulerian and Lagrangian descriptions within a stochastic framework. The analysis is conducted through numerical flow and transport simulations configured according to available field data, combined with independent theoretical analytic and semi-analytic methods which are able to reveal insight to relevant constitutive properties. It is shown that numerical simulations conducted with the discrete fracture network approach can be both conditioned and confirmed against field measurable quantities, and the developed theoretical methods are evaluated against results obtained from simulation. Thereby, a methodology which can provide links between field measurable quantities and tracer discharge is presented, developed and evaluated. It is shown to be robust with respect to underlying assumptions used for flow configurations.In particular, a specific sampling algorithm for obtaining a Lagrangian description of transport based on a Eulerian description of flow is proposed, evaluated and shown to be robust for the cases considered, providing accurate replications. Also a generalisation of both the advection-dispersion solution and the one-sided stable distribution is shown to be able to evaluate advective transport quantities, and combined with a Lagrangian retention model it is shown to be a fairly accurate and robust method for upscaling distributions, enabling predictions of transport in terms of tracer discharge. Evaluation of transport is also conducted against the advective-dispersion assumption, where results indicate advective transport is generally non-Fickian for the fracture networks and domain scales considered, but not necessarily anomalous. Additionally, the impact certain model assumptions have on tracer discharge are analysed. For example, transport is evaluated for assumptions regarding injection mode, fracture network heterogeneity, relationship between aperture and transmissivity, relationship between transmissivity and size, as well as scale and modelling dimension. In relation to hydraulic testing and flow analysis, a method for conditioning fracture transmissivity from field measurements of flow by simulation is developed and evaluated against homogenisation assumptions commonly used in field applications. Results indicate the homogenisation assumption generally fails for current interpretations of field data. / Miljökonsekvensbedömningar av toxiskt avfall i djupt bergförvar kräver engrundläggande förståelse av grundvattenströmning samt hur detta påverkartransportfenomet. Därför är det viktigt att kunna integrerafältundersökningsdata från berggrundsmätningar med metoder som kan användas föratt utvärdera och förutsäga potentiella konsekvenser på omgivningen.I denna avhandling undersöker jag flödes- och transportegenskaper i diskretaspricknätverk genom stokastisk analys av eulerska och lagrangeskafältbeskrivningar. Analysen sker genom en kombination av dels numeriska flödes-och transportsimuleringar som är konfigurerade enligt tillgänglig fältdata, samtdels med oberoende teoretiska analytiska och semi-analytiska metoder som gerdjupare insyn i relevanta konstitutiva egenskaper. Resultat visar att dennumeriska simuleringsmetoden för diskreta spricknätverk kan både konditionerastill fältdata och bestyrkas gentemot mätbara kvantiter. Detta är av betydelse dåde teoretiska metoderna i sin tur är främst evaluerade gentemotsimuleringsresultat. Därmed utvecklas en bestyrkt metodik som kansammanlänka och i viss mån omvandla fältdata till uppskattningar av mängdenspårämnen i ett utflöde. Resultat indikerar att denna metodik är robust avseendeflera antaganden som har används i simuleringskonfigurationen.En särskild urvalsalgoritm introduceras som kan erhålla en lagrangesktransportbeskrivning utifrån ett eulerskt strömningsfält. även denna utvärderasavseende vissa simuleringsantaganden och resultat tyder på att den är robust förde undersökta fallen. Vidare föreslås en viss generalisering av lösningen tillden advektiva-dispersionsekvationen samt av ensidigt stabila (one-sided stable)sannolikhetsfördelningar som metod för att prediktera advektiva kvantitetergenom upskalning av transportfördelningar i rummet. Denna modell kombineras meden tidigare utvecklad metod för transportretention för att uppskatta reaktivagenombrottsfördelningar. Således blir det möjligt att prediktera reaktivtransport d v s rumslig upskalning av genombrottstider för spårämnestransport.Metoden används också för att evaluera ett linärt dispersionsantagande, därresultat indikerar att även advektiv transport kan påvisa icke-linärt beteende.Transport i spricknätverk utvärderas bland annat för modellantaganden avseendeinjektionsmetod, heterogenitet i spricknätverk, konstitutiva relationer mellanapertur och transmissivitet samt mellan transmissivitet och spricklängd, ochmodelleringsskala samt dimension. Beträffande hydrauliska testmetoder ochflödesanalys introduceras en simuleringsmetod för att konditioneraspricktransmissivitet från flödesmätningar. Detta jämförs med etthomogeniseringsantaganden som inte sällan används i fältundersökningar för atttolka flödesmätningar till spricktransmissivitet, och resultat tyder på attdetta antagande kan betydligt undervärdera transmissivitet.

Le devenir des polluants dans les sols constitue un enjeu environnemental majeur. Dans ce travail, nous apportons une contribution à quelques méthodes numériques pour la simulation de l'écoulement et du transfert de polluants en milieu poreux variablement saturés. La propagation d'un contaminant dans les milieux souterrains dépend en premier lieu des caractéristiques de l'écoulement qui le transporte. Dans la première partie de ce travail, nous présentons la méthode des éléments finis mixtes hybrides pour la résolution de l'équation de Richards. Une procédure de condensation de la masse est proposée pour éviter l'apparition d'oscillations non physiques, notamment lors de la simulation de problèmes d'infiltration dans un milieu initialement sec.Dans la deuxième partie de ce travail, la méthode ELLAM (Eulerian-Lagrangian Localized Adjoint Method) est utilisée pour la modélisation du transport réactif en milieux fortement hétérogènes. En effet, les résultats obtenus pour le transport linéaire, décrit par l'équation d'advection-dispersion, avec les ELLAM sont très encourageants. La méthode ELLAM permet (i) de s'affranchir des contraintes de discrétisations spatiale ettemporelle imposées avec les méthodes eulériennes classiques, (ii) de conserver la masse et (iii) de traiter toutes les conditions aux limites. Par ailleurs, nous proposons une nouvelle formulation des ELLAM (C_ELLAM) permettant d'éviter les oscillations numériques et de limiter la diffusion numérique générées parla formulation standard.Dans la dernière partie, le code de calcul élaboré avec la formulation C_ELLAM est utilisé pour la caractérisation de la macrodispersion dans les milieux hétérogènes. Pour ce faire, il est indispensable de disposer d'outils de simulation précis et efficaces car cette étude est basée sur une méthode Monte Carlo nécessitant la réalisation d'un très grand nombre de simulations sur des grilles de calcul de l'ordre du million de mailles. Les résultats obtenus sont comparés avec une étude antérieure basée sur le Random WalkParticle Method.

Le devenir des polluants dans les sols constitue un enjeu environnemental majeur. Dans ce travail, nous apportons une contribution à quelques méthodes numériques pour la simulation de l’écoulement et du transfert de polluants en milieu poreux variablement saturés. La propagation d’un contaminant dans les milieux souterrains dépend en premier lieu des caractéristiques de l’écoulement qui le transporte. Dans la première partie de ce travail, nous présentons la méthode des éléments finis mixtes hybrides pour la résolution de l’équation de Richards. Une procédure de condensation de la masse est proposée pour éviter l’apparition d’oscillations non physiques, notamment lors de la simulation de problèmes d’infiltration dans un milieu initialement sec.Dans la deuxième partie de ce travail, la méthode ELLAM (Eulerian-Lagrangian Localized Adjoint Method) est utilisée pour la modélisation du transport réactif en milieux fortement hétérogènes. En effet, les résultats obtenus pour le transport linéaire, décrit par l’équation d’advection-dispersion, avec les ELLAM sont très encourageants. La méthode ELLAM permet (i) de s’affranchir des contraintes de discrétisations spatiale ettemporelle imposées avec les méthodes eulériennes classiques, (ii) de conserver la masse et (iii) de traiter toutes les conditions aux limites. Par ailleurs, nous proposons une nouvelle formulation des ELLAM (C_ELLAM) permettant d’éviter les oscillations numériques et de limiter la diffusion numérique générées parla formulation standard.Dans la dernière partie, le code de calcul élaboré avec la formulation C_ELLAM est utilisé pour la caractérisation de la macrodispersion dans les milieux hétérogènes. Pour ce faire, il est indispensable de disposer d’outils de simulation précis et efficaces car cette étude est basée sur une méthode Monte Carlo nécessitant la réalisation d’un très grand nombre de simulations sur des grilles de calcul de l’ordre du million de mailles. Les résultats obtenus sont comparés avec une étude antérieure basée sur le Random WalkParticle Method. / The fate of contaminants in soils is a major environmental challenge. In this work, we develop efficient and reliable numerical tools for simulation of water flow and distribution prediction of pollutants in variably saturated porous media. In the first part of this document, the mixed hybrid finite element method is presented for solving Richard’s equation. A mass lumping technique is proposed to avoid unphysical oscillations when sharp infiltration fronts are simulated. In the second part of this work, the Eulerian Lagrangian Localized Adjoint Method (ELLAM) is used for modeling reactive transport in highly heterogeneous domains. Solute transport is described mathematically by the advection-dispersion and results obtained with ELLAM are very encouraging. ELLAM allows (i)overcoming spatial and time discretizations constraints imposed by classical Eulerian method, (ii)conserving mass and (iii) treating general boundary conditions naturally in the formulation. Moreover, we introduce a new ELLAM scheme (C_ELLAM) which avoid unphysical oscillations and reduce the numerical dispersion generated by the standard formulation.In the last part of this document, the C_ELLAM scheme is used to characterize the macrodispersion of a nonreactive solute in heterogeneous domains. This study is based on Monte Carlo simulations andtherefore requires highly efficient simulators. Our results are compared with previous work using Random Walk Particle Method to solve the advection-dispersion equation.

Analysis of flow and solute transport problem in porous media are affected by uncertainty inbuilt both in boundary conditions and spatial variability in system parameters. The experimental investigation reveals that the parameters may vary in various scales by several orders. These affect the solute plume characteristics in field-scale problem and cause uncertainty in the prediction of concentration. The main focus of the present thesis is to analyze the probabilistic behavior of solute concentration in three dimensional(3-D) heterogeneous porous media. The framework for the probabilistic analysis has been developed using perturbation approach for both spectral based analytical and finite element based numerical method. The results of the probabilistic analysis are presented either in terms of solute plume characteristics or prediction uncertainty of the concentration. After providing a brief introduction on the role of stochastic analysis in subsurface hydrology in chapter 1, a detailed review of the literature is presented to establish the existing state-of-art in the research on the probabilistic analysis of flow and transport in simple and complex heterogeneous porous media in chapter 2. The literature review is mainly focused on the methods of solution of the stochastic differential equation. Perturbation based spectral method is often used for probabilistic analysis of flow and solute transport problem. Using this analytical method a nonlocal equation is solved to derive the expression of the spatial plume moments. The spatial plume moments represent the solute movement, spreading in an average sense. In chapter 3 of the present thesis, local dispersivity if also assumed to be random space function along with hydraulic conductivity. For various correlation coefficients of the random parameters, the results in terms of the field scale effective dispersivity are presented to demonstrate the effect of local dispersivity variation in space. The randomness of local dispersivity is found to reduce the effective fields scale dispersivity. The transverse effective macrodispersivity is affected more than the longitudinal effective macrodispersivity due to random spatial variation of local dispersivity. The reduction in effective field scale longitudinal dispersivity is more for positive correlation coefficient. The applicability of the analytical method, which is discussed in earlier chapter, is limited to the simple boundary conditions. The solution by spectral method in terms of statistical moments of concentration as a function of space and time, require higher dimensional integration. Perturbation based stochastic finite element method(SFEM) is an alternative method for performing probabilistic analysis of concentration. The use of this numerical method for performing probabilistic analysis of concentration. The use of this numerical method is non common in the literature of stochastic subsurface hydrology. The perturbation based SFEM which uses FEM for spatial discretization of the steady state flow and Laplace transform for the solute transport equation, is developed in chapter 4. The SFEM is formulated using Taylor series of the dependent variable upto second-order term. This results in second-order accurate mean and first-order accurate standard deviation of concentration. In this study the governing medium properties viz. hydraulic Conductivity, dispersivity, molecular diffusion, porosity, sorption coefficient and decay coefficient are considered to vary randomly in space. The accuracy of results and computational efficiency of the SFEM are compared with Monte Carle Simulation method(MCSM) for both I-D and 3-D problems. The comparison of results obtained hby SFEM and MCSM indicates that SFEM is capable in providing reasonably accurate mean and standard deviation of concentration. The Laplace transform based SFEM is simpler and advantageous since it does not require any stability criteria for choosing the time step. However it is not applicable for nonlinear transport problems as well as unsteady flow conditions. In this situation, finite difference method is adopted for the time discretization. The first part of the Chapter 5, deals with the formulation of time domain SFEM for the linear solute transport problem. Later the SFEM is extended for a problem which involve uncertainty of both system parameters and boundary/source conditions. For the flow problem, the randomness in the boundary condition is attributed by the random spatial variation of recharge at the top of the domain. The random recharge is modeled using mean, standard deviation and 2-D spatial correlation function. It is observed that even for the deterministic recharge case, the behavior of prediction uncertainty of concentration in the space is affected significantly due to the variation of flow field. When the effect of randomness of recharge condition is included, the standard deviation of concentration increases further. For solute transport, the concentration input at the source is modeled as a time varying random process. Two types of random source at the source is modeled as a time varying random process. Two types of random source condition are considered, firstly the amount of solute mass released at uniform time interval is random and secondly the source is treated as a Poission process. For the case of multiple random mass releases, the stochastic response function due to stochastic system is obtained by using SFEM. Comparing the results for the two type of random sources, it sis found that the prediction uncertainty is more when it is modeled as a Poisson process. The probabilistic analysis of nonlinear solute transport problem using MCSM is often requires large computational cost. The formulation of the alternative efficient method, SFEM, for nonlinear solute transport problem is presented in chapter 6. A general Langmuir-Freundlich isotherm is considered to model the equilibrium mass transfer between aqueous and sorbed phase. In the SFEM formulation, which uses the Taylor Series expansion, the zeroth-order derivatives of concentration are obtained by solving nonlinear algebraic equation. The higher order derivatives are obtained by solving linear equation. During transport, the nonlinear sorbing solutes is characterized by sharp solute fronts with a traveling wave behavior. Due to this the prediction uncertainty is significantly higher. The comparison of accuracy and computational efficiency of SFEM with MCSM for I-D and 3-D problems, reveals that the performance of SFEM for nonlinear problem is good and similar to the linear problem. In Chapter 7, the nonlinear SFEM is extended for probabilistic analysis of biodegrading solute, which is modeled by a set of PDEs coupled with nonlinear Monod type source/sink terms. In this study the biodegradation problem involves a single solute by a single class of microorganisms coupled with dynamic microbial growth is attempted using this methods. The temporal behavior of mean and standard deviation of substrate concentration are not monotonic, they show peaks before reaching lower steady state value. A comparison between the SFEM and MCSM for the mean and standard deviation of concentration is made for various stochastic cases of the I-D problem. In most of the cases the results compare reasonably well. The analysis of probabilistic behavior of substrate concentration for different correlation coefficient between the physical parameters(hydraulic conductivity, porosity, dispersivity and diffusion coefficient) and the biological parameters(maximum substrate utilization rate and the coefficient of cell decay) is performed. It is observed that the positive correlation between the two sets of parameters results in a lower mean and significantly higher standard deviation of substrate concentration. In the previous chapters, the stochastic analysis pertaining to the prediction uncertainty of concentration has been presented for simple problem where the system parameters are modeled as statistically homogeneous random. The experimental investigations in a small watershed, point towards a complex in geological substratum. It has been observed through the 2-D electrical resistivity imaging that the interface between the layers of high conductive weathered zone and low conductive clay is very irregular and complex in nature. In chapter 8 a theoretical model based on stochastic approach is developed to stimulate the complex geological structure of the weathered zone, using the 2-D electrical image. The statistical parameters of hydraulic conductivity field are estimated using the data obtained from the Magnetic Resonance Sounding(MRS) method. Due to the large complexity in the distribution of weathered zone, the stochastic analysis of seepage flux has been carried out by using MCSM. A batter characterization of the domain based on sufficient experimental data and suitable model of the random conductivity field may help to use the efficient SFEM. The flow domain is modeled as (i) an unstructured random field consisting of a single material with spatial heterogeneity, and (ii) a structured random field using 2-D electrical imaging which is composed of two layers of different heterogeneous random hydraulic properties. The simulations show that the prediction uncertainty of seepage flux is comparatively less when structured modeling framework is used rather than the unstructured modeling. At the end, in chapter 9 the important conclusions drawn from various chapters are summarized.

Les milieux poreux font partie des formations géologiques assez répandue dans la nature et son sujet d'études intensives. L'engouement de ce sujet vient des multiples secteurs d'applications de ces recherches et leur importance dans notre société. Que ce soit de la part des sociétés pétrolières qui souhaitent optimiser leurs moyens de productions, les agences de contrôles environnementaux qui veulent prévenir la contamination de nappe phréatique et la fuite de déchets nucléaires ou encore des industriels avec des problèmes de drainages et de réhabilitation de mines, tous ces acteurs dépendent des recherches faites dans ce domaine. Cependant, un des principaux problèmes de ce sujet est l'inaccessibilité des milieux que nous voulons étudier. Pour palier à cela de nombreuses équipes se sont tournées vers la simulation numérique. Cette thèse s'inscrit dans ce cadre et utilise le module PARADIS du logiciel d'hydrogéologie H2olab pour modéliser le transport de particules dans des milieux poreux fortement hétérogènes. Grâce aux données obtenues et à des comparaisons avec la littérature nous montrerons l'effet du passage au 3D sur la topologie de l'écoulement et les répercussions sur le transport de particules ainsi que l'effet de la diffusion moléculaire sur les coefficients de macro-dispersion. Enfin nous proposerons deux lois de transport reliant macrodispersion, variance du champ de perméabilité et diffusion moléculaire. / Heterogeneous porous media have been intensively studied these last fifty years. The popularity of this subject come from the multiple areas where these researches can be applied and their importance to our society. Whether from the oil companies that want to optimize their methods of production, environmental control agencies who want to prevent contamination of ground water and leakage of nuclear waste or industrial with drainage issues and mine rehabilitation, all these actors depend on research done in this area. However, one of the main problems of this subject is the accessibility of these porous media which are often several hundred meters underground. To overcome this, many teams have turned to computer simulation. This thesis is among them and uses the PARADIS module from the hydrogeology software H2olab to model particle transport in highly heterogeneous porous media. Thanks to the data obtained and comparisons with the literature, we show the impact of switching from a 2D to a 3D porous media on the ow topology and the repercussions on the particle transport. Furthermore, we also investigated the effect of molecular diffusion coefficients on macro-dispersion. Finally, we will propose two empirical functions linking macro-dispersion variance of the permeability field and molecular diffusion.