The main objective of this dissertation is to quantify petrophysical properties of conventional and unconventional reservoirs using a mechanistic approach. Unconventional transport mechanisms are described from the pore to the reservoir scale to examine their effects on macroscopic petrophysical properties in hydrocarbon-bearing organic shale. Petrophysical properties at the pore level are quantified with a new finite-difference method. A geometrical approximation is invoked to describe the interstitial space of grid-based images of porous media. Subsequently, a generalized Laplace equation is derived and solved numerically to calculate fluid pressure and velocity distributions in the interstitial space. The resulting macroscopic permeability values are within 6% of results obtained with the Lattice-Boltzmann method after performing grid refinements. The finite-difference method is on average six times faster than the Lattice-Boltzmann method. In the next step, slip flow and Knudsen diffusion are added to the pore-scale method to take into account unconventional flow mechanisms in hydrocarbon-bearing shale. The effect of these mechanisms is appraised with a pore-scale image of Eagle Ford shale as well as with several grain packs. It is shown that neglecting slip flow in samples with pore-throat sizes in the nanometer range could result in errors as high as 2000% when estimating permeability in unconventional reservoirs. A new fluid percolation model is proposed for hydrocarbon-bearing shale. Electrical conductivity is quantified in the presence of kerogen, clay, hydrocarbon, water, and the Stern-diffuse layer in grain packs as well as in the Eagle Ford shale pore-scale image. The pore-scale model enables a critical study of the [delta]LogR evaluation method commonly used with gas-bearing shale to assess kerogen concentration. A parallel conductor model is introduced based on Archie's equation for water conductivity in pores and a parallel conductive path for the Stern-diffuse layer. Additionally, a non-destructive core analysis method is proposed for estimating input parameters of the parallel conductor model in shale formations. A modified reservoir model of single-phase, compressible fluid is also developed to take into account the following unconventional transport mechanisms: (a) slip flow and Knudsen diffusion enhancement in apparent permeability, (b) Langmuir desorption as a source of gas generation at kerogen surfaces, and (c) the diffusion mechanism in kerogen as a gas supply to adsorbed layers. The model includes an iterative verification method of surface mass balance to ensure real-time desorption-adsorption equilibrium with gas production. Gas desorption from kerogen surfaces and gas diffusion in kerogen are the main mechanisms responsible for higher-than-expected production velocities commonly observed in shale-gas reservoirs. Slip flow and Knudsen diffusion marginally enhance production rates by increasing permeability during production. / text

This project concerns the effect of freeze-thaw cycles on the pore-scale structure of nonaqueous phase liquid (NAPL) contaminants in water-saturated porous media. This problem is of critical importance to the entrapment of such contaminants in cold temperate, polar and high altitude regions, and has not been examined in the literature to date. This research work is conducted in three stages: (i) two-dimensional nondestructive visualisation of residual light non-aqueous phase liquid (LNAPL), and dense non-aqueous phase liquid (DNAPL), in porous media subject to successive freeze-thaw cycles; (ii) three-dimensional experiments on LNAPL in porous media subject to freeze-thaw, with quantification of phase volumes by X-ray micro-computed tomography (micro-CT); and (iii) the explanation of results by several pore scale mathematical and conceptual models. The two-dimensional cell experiments (using a monolayer of 0.5 mm diameter glass beads held between two glass sheets), and three-dimensional X-ray micro-CT experiments reveal a substantial mobilisation and rupture of ganglia during successive freeze-thaw cycles; this includes the detachment of smaller ganglia from larger ganglia and the mobilisation of NAPL in the direction of freezing front. The experiments also reveal significant shedding of numerous single/sub-singlet ganglia along narrow pore corridors, their entrapment in growing polycrystalline ice, and the coalescence of such small ganglia during thawing to form larger singlets. These changes were more predominant where the freezing commenced. The results of the experimental studies were interpreted by developing several mathematical and conceptual models, including freezing-induced pressure model, Darcy's law model, multipore ganglia model (rupture coefficient) and ice-snap off model.

Accurate prediction of colloid deposition rates in porous media is essential in several applications. These include natural filtration of pathogenic microorganisms such as bacteria, viruses, and protozoa, transport and fate of colloid-associated transport of contaminants, deep bed and river bank filtration for water treatment, fate and transport of engineered nanoparticles released into the environment, and bioremediation of contaminated sites. Colloid transport in porous media is a multi-scale problem, with length scales spanning from the sub-pore scale, where the particle-soil interaction forces control the deposition, up to the Darcy scale, where the macroscopic equations governing particle transport are formulated. Colloid retention at the Darcy scale is due to the lumped effect of processes occurring at the pore scale. This requires the incorporation of the micro-scale physics into macroscopic models for a better understanding of colloid deposition in porous media. That can be achieved through pore-scale modeling and the subsequent upscaling to the Darcy scale. Colloid Filtration Theory (CFT), the most commonly used approach to describe colloid attachment onto the soil grains in the subsurface, is found to accurately predict the deposition rates of micron-sized particles under favorable conditions for deposition. But, CFT has been found to over predict particle deposition rates at low flow velocity conditions, typical of groundwater flow, and for nanoscale particles. Also, CFT is found to be inapplicable at typical environmental conditions, where conditions become unfavorable for deposition, due to factors not considered in CFT such as deposition in the secondary minimum of the interaction energy profile, grain surface roughness, surface charge heterogeneity of grains and colloids, and deposition at grain-to-grain contacts. To the best of our knowledge, mechanistic-based models for predicting colloid deposition rates under unfavorable conditions do not exist. Currently, fitting the colloid breakthrough curve (BTC), obtained from the laboratory column-or field-scale experiments, to the advection-dispersion-deposition model is used to estimate the values of deposition rate coefficients. Because of their small size (less than 100 nm), nanoparticles, a sub-class of colloids, may interact with the porous medium in a different way as compared to the larger colloids, resulting in different retention mechanisms for nanoparticles and micron-sized particles. This emphasizes the need to study nanoparticles separately from larger, micrometer-sized colloids to better understand nanoparticle retention mechanisms. The work reported in this thesis contributes towards developing mathematical models to predict nanoparticle movement in porous media. A comprehensive mechanistic approach is employed by integrating pore-scale processes into Darcy-scale models through pore-network modeling to upscale nanoparticle transport in saturated porous media to the Darcy scale, and to develop correlation equations for the Darcy-scale deposition parameters in terms of various measurable parameters at Darcy scale. Further, a one-dimensional mathematical model to simulate the co-transport of viruses and colloids in partially saturated porous media is developed to understand the relative importance of various interactions on virus transport in porous media. Pore-network modeling offers a valuable upscaling tool to express the macroscopic behavior by accounting for the relevant physics at the underlying pore scale. This is done by idealizing the pore space as an interconnected network of pore elements of different sizes and variably connected to each other, and simulating flow and transport through the network of pores, with the relevant physics implemented on a pore to pore basis (Raoof, 2011). By comparing the results of pore-network modeling with an appropriate mathematical model describing the macro-scale behavior, a relationship between the properties at the macro scale and those at the pore scale can be obtained. A three dimensional multi-directional pore-network model, PoreFlow, developed by Raoof et al. (2010, 2013) is employed in this thesis, which represents the porous medium as an interconnected network of cylindrical pore throats and spherical pore bodies, to upscale nanoparticle transport from pore scale to the Darcy scale. The first step in this procedure is to obtain relationships between adsorbed mass and aqueous mass for a single pore. A mathematical model is developed to simulate nanoparticle transport in a saturated cylindrical pore by solving the full transport equation, considering various processes such as advection, diffusion, hydrodynamic wall effects, and nanoparticle-collector surface interactions. The pore space is divided into three different regions: bulk, diffusion and potential regions, based on the dominant processes acting in each of these regions. In both bulk and diffusion regions, nanoparticle transport is governed by advection and diffusion. However, in the diffusion region, the diffusion is significantly reduced due to hydrodynamic wall effects. Nanoparticle-collector interaction forces dominate the transport in the potential region where deposition occurs. A sensitivity analysis of the model indicates that nanoparticle transport and deposition in a pore is significantly affected by various pore-scale parameters such as the nanoparticle and collector surface potentials, ionic strength of the solution, flow velocity, pore radius, and nanoparticle radius. The model is found to be more sensitive to all parameters under favorable conditions. It is found that the secondary minimum plays an important role in the deposition of small as well as large nanoparticles, and its contribution is found to increase as the favorability of the surface for adsorption decreases. Correlation equations for average deposition rate coefficients of nanoparticles in a saturated cylindrical pore under unfavorable conditions are developed as a function of nine pore-scale parameters: the pore radius, nanoparticle radius, mean flow velocity, solution ionic strength, viscosity, temperature, solution dielectric constant, and nanoparticle and collector surface potentials. Advection-diffusion equations for nanoparticle transport are prescribed for the bulk and diffusion regions, while the interaction between the diffusion and potential regions is included as a boundary condition. This interaction is modeled as a first-order reversible kinetic adsorption. The expressions for the mass transfer rate coefficients between the diffusion and the potential regions are derived in terms of the interaction energy profile between the nanoparticle and the collector. The resulting equations are solved numerically for a range of values of pore-scale parameters. The nanoparticle concentration profile obtained for the cylindrical pore is averaged over a moving averaging volume within the pore in order to get the 1-D concentration field. The latter is fitted to the 1-D advection-dispersion equation with an equilibrium or kinetic adsorption model to determine the values of the average deposition rate coefficients. Pore-scale simulations are performed for three values of Péclet number, Pe = 0.05, 5 and 50. It is found that under unfavorable conditions, the nanoparticle deposition at pore scale is best described by an equilibrium model at low Péclet numbers (Pe = 0.05), and by a kinetic model at high Péclet numbers (Pe = 50). But, at an intermediate Pe (e.g., near Pe = 5), both equilibrium and kinetic models fit the 1-D concentration field. Correlation equations for the pore-averaged nanoparticle deposition rate coefficients under unfavorable conditions are derived by performing a multiple-linear regression analysis between the estimated deposition rate coefficients for a single pore and various pore-scale parameters. The correlation equations, which follow a power law relationship with nine pore-scale parameters, are found to be consistent with the column-scale and pore-scale experimental results, and qualitatively agree with CFT. Nanoparticle transport is upscaled from pore to the Darcy scale in saturated porous media by incorporating the correlations equations for the pore-averaged deposition rate coefficients of nanoparticles in a cylindrical pore into a multi-directional pore-network model, PoreFlow (Raoof et al., 2013). Pore-network model simulations are performed for a range of parameter values, and nanoparticle BTCs are obtained from the pore-network model. Those curves are then modeled using 1-D advection-dispersion equation with a two-site first-order reversible deposition, with terms accounting for both equilibrium and kinetic sorption. Kinetic sorption is found to become important as the favorability of the surface for deposition decreases. Correlation equations for the Darcy¬scale deposition rate coefficients under unfavorable conditions are developed as a function of various measurable Darcy-scale parameters, including: porosity, mean pore throat radius, mean pore water velocity, nanoparticle radius, ionic strength, dielectric constant, viscosity, temperature, and surface potentials on the nanoparticle and grain surface. The correlation equations are found to be consistent with the observed trends from the column experiments available in the literature, and are in agreement with CFT for all parameters, except for the mean pore water velocity and nanoparticle radius. The Darcy-scale correlation equations contain multipliers whose values for a given set of experimental conditions need to be determined by comparing the values of the deposition rate coefficients predicted by the correlation equations against the estimated values of Darcy-scale deposition parameters obtained by fitting the BTCs from column or field experiments with 1-D advection-dispersion-deposition model. They account for the effect of factors not considered in this study, such as the physical and chemical heterogeneity of the grain surface and nanoparticles, flow stagnation points, grain-to-grain contacts, etc. Colloids are abundant in the subsurface and have been observed to interact with a variety of contaminants, including viruses, thereby significantly influencing their transport. A mathematical model is developed to simulate the co-transport of viruses and colloids in partially saturated porous media under steady state flow conditions. The virus attachment to the mobile and immobile colloids is described using a linear reversible kinetic model. It is assumed that colloid transport is not affected by the presence of attached viruses on its surface, and hence, colloid transport is decoupled from virus transport. The governing equations are solved numerically using an alternating three-step operator splitting approach. The model is verified by fitting three sets of experimental data published in the literature: (1) Syngouna and Chrysikopoulos (2013) and (2) Walshe et al. (2010), both on the co-transport of viruses and clay colloids under saturated conditions, and (3) Syngouna and Chrysikopoulos (2015) for the co-transport of viruses and clay colloids under unsaturated conditions. The model results are found to be in good agreement with the observed BTCs under both saturated and unsaturated conditions. Then, the developed model was used to simulate the co-transport of viruses and colloids in porous media under unsaturated conditions, with the aim of understanding the relative importance of various processes on the co-transport of viruses and colloids. The virus retention in porous media in the presence of colloids is greater under unsaturated conditions as compared to the saturated conditions due to: (1) virus attachment to the air-water interface (AWI), and (2) co-deposition of colloids with attached viruses on its surface to the AWI. A sensitivity analysis of the model to various parameters showed that virus attachment to AWI is the most sensitive parameter affecting the BTCs of both free viruses and total mobile viruses, and has a significant effect on all parts of the BTC. The free and the total mobile virus BTCs are mainly influenced by parameters describing virus attachment to the AWI, virus interactions with mobile and immobile colloids, virus attachment to solid-water interface (SWI), and colloid interactions with SWI and AWI. The virus BTC is relatively insensitive to parameters describing the maximum adsorption capacity of the AWI for colloids, inlet colloid concentration, virus detachment rate coefficient from the SWI, maximum adsorption capacity of the AWI for viruses, and inlet virus concentration.

Les mécanismes responsables du transport hydrodynamique anormal (non-Fickéen) peuvent être rattachés à la complexité de la géométrie du milieu à l'échelle des pores. Dans cette thèse, nous étudions la dynamique des vitesses de particules à l'échelle des pores. À l'aide de simulations de suivi de particules effectuées sur un échantillon numérisé de grès de Berea, nous présentons une analyse détaillée de l'évolution Lagrangienne et Eulérienne et de leur dépendance aux conditions initiales. Le long de leur ligne de courant, la vitesse des particules montre un signal intermittent complexe, alors que leur sériede vitesses spatiales présente des fluctuations régulières. La distribution spatiale des vitesses des particules converge rapidementvers l'état stationnaire. Ces résultats dénotent un processus Markovienqui permet de prédire les fluctuations de vitesse dans le réseau poral.Ces processus, associés à la tortuosité et à la distance de corrélation de vitesse permettent de paramétrer un modèle de marche aléatoire dans le temps (CTRW) et de réaliser le changement d’échelle pour simuler le transport à l’échelle de Darcy. Le modèle, comme tout modèle issu d’un changement d'échelle, repose sur la définition d'un volume élémentaire représentatif (VER). Nous montrons qu’un VER basé sur les statistiques de vitesse permet de définir un support pertinent pour la modélisation du transport hydrodynamique pré-asymptotique à asymptotique, et ainsi d’éviter les limitations associées à l’équation d’advection-dispersionFickéenne. Cette approche est utilisée pour étudier l’impact de l’hétérogénéité du réseau poral sur le volume de mélange et la masse du produit d’une réaction bimoléculaire. / The mechanisms responsible for anomalous (non-Fickian) hydrodynamictransport can be traced back to the complexity of the medium geometry atthe pore-scale. In this thesis, we investigate the dynamics of pore-scaleparticle velocities. Using particle tracking simulations performed on adigitized Berea sandstone sample, we present a detailed analysis of theevolution of the Lagrangian and Eulerian evolution and their dependenceon the initial conditions. The particles experience a complexintermittent temporal velocity signal along their streamline while theirspatial velocity series exhibit regular fluctuations. The spatialvelocity distribution of the particles converges quickly to thesteady-state. These results lead naturally to Markov processes for theprediction of these velocity series.These processes, together with the tortuosity and the velocitycorrelation distance that are properties of the medium, allow theparameterization of a continuous time random walk (CTRW) for theupscaling of the transport. The model, like any upscaled model, relieson the definition of a representative elementary volume (REV). We showthat an REV based on the velocity statistics allows defining a pertinentsupport for modeling pre-asymptotic to asymptotic hydrodynamictransport at Darcy scale using, for instance, CTRW, thus overcomingthe limitations associated with the Fickian advection dispersionequation. Finally, we investigate the impact of pore-scale heterogeneityon a bimolecular reaction and explore a methodology for the predictionof the mixing volume and the chemical mass produced.

Understanding flow and transport in porous media is critical as it plays a central role in many biological, natural, and industrial processes. Such processes are not limited to one length or time scale; they occur over a wide span of scales from micron to Kilometers and microseconds to years. While field-scale simulation relies on a continuum description of the flow and transport, one must take into account transport processes occurring on much smaller scales. In doing so, pore-scale modeling is a powerful tool for shedding light on processes at small length and time scales.<br><br>In this work, we look into the multi-phase flow and transport through porous media at two different scales, namely pore- and Darcy scales. First, using direct numerical simulations, we study pore-scale Eulerian and Lagrangian statistics. We study the evolution of Lagrangian velocities for uniform injection of particles and numerically verify their relationship with the Eulerian velocity field. We show that for three porous media velocity, probability distributions change over a range of porosities from an exponential distribution to a Gaussian distribution. We thus model this behavior by using a power-exponential function and show that it can accurately represent the velocity distributions. Finally, using fully resolved velocity field and pore-geometry, we show that despite the randomness in the flow and pore space distributions, their two-point correlation functions decay extremely similarly.<br><br>Next, we extend our previous study to investigate the effect of viscoelastic fluids on particle dispersion, velocity distributions, and flow resistance in porous media. We show that long-term particle dispersion could not be modulated by using viscoelastic fluids in random porous media. However, flow resistance compared to the Newtonian case goes through three distinct regions depending on the strength of fluid elasticity. We also show that when elastic effects are strong, flow thickens and strongly fluctuates even in the absence of inertial forces.<br><br>Next, we focused our attention on flow and transport at the Darcy scale. In particular, we study a tertiary improved oil recovery technique called surfactant-polymer flooding. In this work, which has been done in collaboration with Purdue enhanced oil recovery lab, we aim at modeling coreflood experiments using 1D numerical simulations. To do so, we propose a framework in which various experiments need to be done to quantity surfactant phase behavior, polymer rheology, polymer effects on rock permeability, dispersion, and etc. Then, via a sensitivity study, we further reduce the parameter space of the problem to facilitate the model calibration process. Finally, we propose a multi-stage calibration algorithm in which two critically important parameters, namely peak pressure drop, and cumulative oil recovery factor, are matched with experimental data. To show the predictive capabilities of our framework, we numerically simulate two additional coreflood experiments and show good agreement with experimental data for both of our quantities of interest.<br><br>Lastly, we study the unstable displacement of non-aqueous phase liquids (e.g., oil) via a finite-size injection of surfactant-polymer slug in a 2-D domain with homogeneous and heterogeneous permeability fields. Unstable displacement could be detrimental to surfactant-polymer flood and thus is critically important to design it in a way that a piston-like displacement is achieved for maximum recovery. We study the effects of mobility ratio, finite-size length of surfactant-polymer slug, and heterogeneity on the effectiveness of such process by looking into recovery rate and breakthrough and removal times.

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Evaporation is a key process for the water exchange between soil and atmosphere, it is controlled by the internal water fluxes and surface vapor fluxes. The focus of this thesis is to visualize and quantify the multiphase flow processes during evaporation from porous media. The retained liquid films in surface roughness (thick-film flow) and angular corners (corner flow) have been found to facilitate and dominate evaporation. Using the representative 2D micromodels (artificial pore networks) with different surface roughness and pore structures, this thesis gives visualizations of the corner and thick-film flow during the evaporation process, presents the enhanced hydraulic continuity by corner and thick-film flow, and tests the validity of the SSC-model which assumes corner flow is dominant for the mass transport during evaporation. Surface roughness and wettability are proved both experimentally and theoretically to play a key role for the time and temperature behaviors of the evaporation process, besides, this thesis shows that for a consistent description of the time-dependent mass loss and the geometry of the corner/thick-film flow region, the fractality of the evaporation front must be taken into account.

Les situations où deux fluides non miscibles sont présents dans un matériau granulaire déformable sont largement rencontrées dans la nature et dans de nombreux domaines de l'ingénierie et de la science. Comprendre l'évolution de tels systèmes multiphases nécessite la connaissance de toutes les phases, leur distribution et interactions. Un modèle micro-hydromécanique couplé est présenté dans cette thèse sur la base de travaux précédents, visant à simuler le drainage quasi-statique de matériaux granulaires déformables. Il combine une approche de type réseau de pores et la méthode des éléments discrets (DEM) pour les fluides et les grains respectivement. Un critère local de mouvement d'interfaces fluides est établi, afin d'approximer au mieux le rôle de la géométrie porale sur les phénomènes capillaires et notamment les forces exercées sur les grains solides à l'intérieur de chaque pore. Une attention particulière est dédiée aux événements de piégeage du fluide drainé et à l'invasion préférentielle le long des bords du domaines. Le modèle est valide par la comparaison avec des résultats expérimentaux (courbes de rétention d'eau). Nous appliquons le modèle pour étudier deux questions: (1) les effets de taille finie et à la question du volume élémentaire représentatif (REV); (2) le paramètre de contrainte effective de Bishop et la relation entre contrainte effective macroscopique contrainte de contact micromécanique. Finalement, une extension du modèle au régime pendulaire est présentée et des premiers résultats sont présentés et discutés. / The situation of two immiscible fluids through a deformable granular material is widely encountered in nature and in many areas of engineering and science. To understand the physical evolution of the multiphase system is of great importance for the applications. It requires the knowledge of all component phases, their distribution and interactions. A pore-scale coupled hydromechanical model is presented in this thesis based on previous work, aiming at simulating the quasi-static drainage of a deformable granular materials. The model combines a pore network approach and the discrete element method (DEM) for the fluids and grains, respectively. A local criterion for determining the local movements of the fluids interfaces established to approximate the role of the local pore geometry on capillarity and namely on the forces exerted on the solid grains inside each pore. Special attentions have been paid to the entrapment events of the receding fluid and to the preferential invasion along the boundaries. The model is validated through comparisons with experimental results (water retention curves). We apply the model for examining two issues: (1) finite size effects and the concept of representative elementary volume (REV); (2) Bishop's effective stress parameter and to the relationship between macro-scale effective stress and micro-scale contact stress. Finally, an extension to the pendular regimes is proposed and first results are presented and analyzed.

Ce travail est motivé par la nécessité de mieux comprendre la technique de récupération du pétrole par injection de polymères à l'échelle du pore. On considère deux fluides immiscibles dans un réseau de microcanaux. A cette échelle, le diamètre des canaux est de l'ordre de quelques dizaines de micromètres tandis que la vitesse est de l'ordre du centimètre par seconde. Cela nous permet d'utiliser les équations de Stokes incompressible pour décrire l'écoulement des fluides. Le modèle Olroyd-B est utilisé pour décrire l'écoulement du fluide viscoélastique. Afin d'effectuer des simulations numériques dans une géométrie complexe comme un réseau de microcanaux, une méthode de pénalisation est utilisée. Pour suivre l'interface entre les deux fluides, la méthode Level-Set est employée. Le modèle pour la dynamique de la ligne triple est basé sur les la loi de Cox. Enfin, on présente des résultats de simulations numériques avec des paramètres physiques réalistes. / This work is motivated by the need for better understanding the polymer Enhanced Oil Recovery (EOR) technique at the pore-scale. We consider two phase immiscible fluids in a microchannel network. In microfluidics, the diameter of the channels is of the order of a few tens of micrometers and the flow velocity is of the order of one centimeter per second. The incompressible Stokes equations are used to describe the fluid flow. The Oldroyd-B rheological model is used to capture the viscoelastic behavior. In order to perform numerical simulations in a complex geometry like a microchannel network, a penalization method is implemented. To follow the interface between the two fluids, the Level-Set method is employed. The dynamic contact line model used in this work is based on the Cox law. Finally, we perform simulations with realistic parameters.