Alexandre M. Tartakovsky

Simulations of reactive transport and precipitation with smoothed particle hydrodynamics

A numerical model based on smoothed particle hydrodynamics (SPH) was developed for reactive transport and mineral precipitation in fractured and porous materials. Because of its Lagrangian particle nature, SPH has several advantages for modeling Navier-Stokes flow and reactive transport including: (1) in a Lagrangian framework there is no non-linear term in the momentum conservation equation, so that accurate solutions can be obtained for momentum dominated flows and; (2) complicated physical and chemical processes such as surface growth due to precipitation/dissolution and chemical reactions are easy to implement. In addition, SPH simulations explicitly conserve mass and linear momentum. The SPH solution of the diffusion equation with fixed and moving reactive solid-fluid boundaries was compared with analytical solutions, Lattice Boltzmann [Q. Kang, D. Zhang, P. Lichtner, I. Tsimpanogiannis, Lattice Boltzmann model for crystal growth from supersaturated solution, Geophysical Research Letters, 31 (2004) L21604] simulations and diffusion limited aggregation (DLA) [P. Meakin, Fractals, scaling and far from equilibrium. Cambridge University Press, Cambridge, UK, 1998] model simulations. To illustrate the capabilities of the model, coupled three-dimensional flow, reactive transport and precipitation in a fracture aperture with a complex geometry were simulated.

Hybrid Simulations of Reaction-Diffusion Systems in Porous Media

Hybrid or multiphysics algorithms provide an efficient computational tool for combining micro- and macroscale descriptions of physical phenomena. Their use becomes imperative when microscale descriptions are too computationally expensive to be conducted in the whole domain, while macroscale descriptions fail in a small portion of the computation domain. We present a hybrid algorithm to model a general class of reaction-diffusion processes in granular porous media, which includes mixing-induced mineral precipitation on, or dissolution of, the porous matrix. These processes cannot be accurately described using continuum (Darcy-scale) models. The pore-scale/Darcy-scale hybrid is constructed by coupling solutions of the reaction-diffusion equations (RDE) at the pore scale with continuum Darcy-level solutions of the averaged RDEs. The resulting hybrid formulation is solved numerically by employing a multiresolution meshless discretization based on the smoothed particle hydrodynamics method. This ensures seamless noniterative coupling of the two components of the hybrid model. Computational examples illustrate the accuracy and efficiency of the hybrid algorithm.

Uncertainty quantification via random domain decomposition and probabilistic collocation on sparse grids

Quantitative predictions of the behavior of many deterministic systems are uncertain due to ubiquitous heterogeneity and insufficient characterization by data. We present a computational approach to quantify predictive uncertainty in complex phenomena, which is modeled by (partial) differential equations with uncertain parameters exhibiting multi-scale variability. The approach is motivated by flow in random composites whose internal architecture (spatial arrangement of constitutive materials) and spatial variability of properties of each material are both uncertain. The proposed two-scale framework combines a random domain decomposition (RDD) and a probabilistic collocation method (PCM) on sparse grids to quantify these two sources of uncertainty, respectively. The use of sparse grid points significantly reduces the overall computational cost, especially for random processes with small correlation lengths. A series of one-, two-, and three-dimensional computational examples demonstrate that the combined RDD-PCM approach yields efficient, robust and non-intrusive approximations for the statistics of diffusion in random composites.

Smoothed particle hydrodynamics and its applications for multiphase flow and reactive transport in porous media

Smoothed particle hydrodynamics (SPH) is a Lagrangian method based on a meshless discretization of partial differential equations. In this review, we present SPH discretization of the Navier-Stokes and advection-diffusion-reaction equations, implementation of various boundary conditions, and time integration of the SPH equations, and we discuss applications of the SPH method for modeling pore-scale multiphase flows and reactive transport in porous and fractured media.

Lagrangian particle model for multiphase flows

Abstract A Lagrangian particle model for multiphase multicomponent fluid flow, based on smoothed particle hydrodynamics (SPH), was developed and used to simulate the flow of an emulsion consisting of bubbles of a non-wetting liquid surrounded by a wetting liquid. In SPH simulations, fluids are represented by sets of particles that are used as discretization points to solve the Navier–Stokes fluid dynamics equations. In the multiphase multicomponent SPH model, a modified van der Waals equation of state is used to close the system of flow equations. The combination of the momentum conservation equation with the van der Waals equation of state results in a particle equation of motion in which the total force acting on each particle consists of many-body repulsive and viscous forces, two-body (particle–particle) attractive forces, and body forces such as gravitational forces. Similar to molecular dynamics, for a given fluid component the combination of repulsive and attractive forces causes phase separation. The surface tension at liquid–liquid interfaces is imposed through component dependent attractive forces. The wetting behavior of the fluids is controlled by phase dependent attractive interactions between the fluid particles and stationary particles that represent the solid phase. The dynamics of fluids away from the interface is governed by purely hydrodynamic forces. Comparison with analytical solutions for static conditions and relatively simple flows demonstrates the accuracy of the SPH model.

Pore-scale simulations of drainage of heterogeneous and anisotropic porous media

A numerical model, based on smoothed particle hydrodynamics, was used to simulate pore-scale liquid and gas flow in synthetic two-dimensional porous media consisting of nonoverlapping grains. The model was used to study the effects of pore-scale heterogeneity and anisotropy on the relationship between the average saturation and the Bond number (strength of the gravitational field acting on fluid density differences relative to capillary forces). Pore-scale anisotropy was created by using co-oriented nonoverlapping elliptical grains, and heterogeneity was created by inserting a microfracture in the middle of the porous domain consisting of nonoverlapping circular grains. The effect of the wetting fluid properties on drainage was also investigated. It is shown that pore-scale heterogeneity and anisotropy can give rise to saturation/Bond number relationships and entry (bubbling) pressures that depend on the flow direction, suggesting that these properties should be described by tensor rather than scalar quan...

Pairwise Force Smoothed Particle Hydrodynamics model for multiphase flow

We present a novel formulation of the Pairwise Force Smoothed Particle Hydrodynamics (PF-SPH) model and use it to simulate two- and three-phase flows in bounded domains. In the PF-SPH model, the Navier-Stokes equations are discretized with the Smoothed Particle Hydrodynamics (SPH) method, and the Young-Laplace boundary condition at the fluid-fluid interface and the Young boundary condition at the fluid-fluid-solid interface are replaced with pairwise forces added into the Navier-Stokes equations. We derive a relationship between the parameters in the pairwise forces and the surface tension and static contact angle. Next, we demonstrate the models accuracy under static and dynamic conditions. Finally, we use the Pf-SPH model to simulate three phase flow in a porous medium.

An Analysis Platform for Multiscale Hydrogeologic Modeling with Emphasis on Hybrid Multiscale Methods

One of the most significant challenges faced by hydrogeologic modelers is the disparity between the spatial and temporal scales at which fundamental flow, transport, and reaction processes can best be understood and quantified (e.g., microscopic to pore scales and seconds to days) and at which practical model predictions are needed (e.g., plume to aquifer scales and years to centuries). While the multiscale nature of hydrogeologic problems is widely recognized, technological limitations in computation and characterization restrict most practical modeling efforts to fairly coarse representations of heterogeneous properties and processes. For some modern problems, the necessary level of simplification is such that model parameters may lose physical meaning and model predictive ability is questionable for any conditions other than those to which the model was calibrated. Recently, there has been broad interest across a wide range of scientific and engineering disciplines in simulation approaches that more rigorously account for the multiscale nature of systems of interest. In this article, we review a number of such approaches and propose a classification scheme for defining different types of multiscale simulation methods and those classes of problems to which they are most applicable. Our classification scheme is presented in terms of a flowchart (Multiscale Analysis Platform), and defines several different motifs of multiscale simulation. Within each motif, the member methods are reviewed and example applications are discussed. We focus attention on hybrid multiscale methods, in which two or more models with different physics described at fundamentally different scales are directly coupled within a single simulation. Very recently these methods have begun to be applied to groundwater flow and transport simulations, and we discuss these applications in the context of our classification scheme. As computational and characterization capabilities continue to improve, we envision that hybrid multiscale modeling will become more common and also a viable alternative to conventional single-scale models in the near future.

Unsaturated flow in heterogeneous soils with spatially distributed uncertain hydraulic parameters

Uncertain soil properties are often modeled as random fields. This renders the unsaturated flow equations stochastic. Determining statistics of pressure head statistics, c; is nontrivial, since the Richards equation is highly nonlinear. The prevalent approach is to linearize relative hydraulic conductivity, KrðcÞ; around the ensemble mean pressure head, kcl; which often leads to significant errors. Recently, an approach has been proposed to avoid such a linearization for the Gardner model, Kr ¼ expðacÞ; with the soil parameter a being a random variable. We generalize this approach by allowing a to be a random field. This is achieved by means of a partial mean-field approximation with respect to aðxÞ: Using two-dimensional infiltration into a heterogeneous soil with uncertain hydraulic parameters as an example, we demonstrate that our predictions of the mean pressure head and its variance remain accurate for moderately variable as. The robustness of our solutions increases with the correlation length of a: q 2003 Elsevier Science B.V. All rights reserved.

The filamentary structure of mixing fronts and its control on reaction kinetics in porous media flows

The mixing dynamics resulting from the combined action of diffusion, dispersion, and advective stretching of a reaction front in heterogeneous flows leads to reaction kinetics that can differ by orders of magnitude from those measured in well-mixed batch reactors. The reactive fluid invading a porous medium develops a filamentary or lamellar front structure. Fluid deformation leads to an increase of the front length by stretching and consequently a decrease of its width by compression. This advective front deformation, which sharpens concentration gradients across the interface, is in competition with diffusion, which tends to increase the interface width and thus smooth concentration gradients. The lamella scale dynamics eventually develop into a collective behavior through diffusive coalescence, which leads to a disperse interface whose width is controlled by advective dispersion. We derive a new approach that quantifies the impact of these filament scale processes on the global mixing and reaction kinetics. The proposed reactive filament model, based on the elementary processes of stretching, coalescence, and fluid particle dispersion, provides a new framework for predicting reaction front kinetics in heterogeneous flows.