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Title: A smoothed particle hydrodynamics model for reactive transport and mineral precipitation in porous and fractured porous media

Abstract

A numerical model based on smoothed particle hydrodynamics (SPH) was used to simulate reactive transport and mineral precipitation in porous and fractured porous media. The model was used to study effects of the Damkohler and Peclet numbers and pore-scale heterogeneity on reactive transport and the character of mineral precipitation, and to estimate effective reaction coefficients and mass transfer coefficients. The changes in porosity, fluid and solute fluxes and transport parameters resulting from mineral precipitation were also investigated. The simulation results show that the SPH, Lagrangian particle method, is an effective tool for studying pore scale flow and transport. The particle nature of SPH allows complex physical processes such as diffusion, reaction and mineral precipitation to be modeled with relative ease.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
912508
Report Number(s):
PNNL-SA-47642
Journal ID: ISSN 0043-1397; WRERAQ; 3573a; TRN: US200801%%904
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Water Resources Research, 43(5):Art. No. W05437; Journal Volume: 43; Journal Issue: 5
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; HYDRODYNAMICS; MASS TRANSFER; MINERALS; PRECIPITATION; SOLUTES; ENVIRONMENTAL TRANSPORT; MATHEMATICAL MODELS; FRACTURED RESERVOIRS; POROUS MATERIALS; smoothed particle hydrodynamics; miscible flow; reactive transport; mineral precipitation; pore-scale simulations; Environmental Molecular Sciences Laboratory

Citation Formats

Tartakovsky, Alexandre M., Meakin, Paul, Scheibe, Timothy D., and Wood, B. D.. A smoothed particle hydrodynamics model for reactive transport and mineral precipitation in porous and fractured porous media. United States: N. p., 2007. Web. doi:10.1029/2005WR004770.
Tartakovsky, Alexandre M., Meakin, Paul, Scheibe, Timothy D., & Wood, B. D.. A smoothed particle hydrodynamics model for reactive transport and mineral precipitation in porous and fractured porous media. United States. doi:10.1029/2005WR004770.
Tartakovsky, Alexandre M., Meakin, Paul, Scheibe, Timothy D., and Wood, B. D.. Thu . "A smoothed particle hydrodynamics model for reactive transport and mineral precipitation in porous and fractured porous media". United States. doi:10.1029/2005WR004770.
@article{osti_912508,
title = {A smoothed particle hydrodynamics model for reactive transport and mineral precipitation in porous and fractured porous media},
author = {Tartakovsky, Alexandre M. and Meakin, Paul and Scheibe, Timothy D. and Wood, B. D.},
abstractNote = {A numerical model based on smoothed particle hydrodynamics (SPH) was used to simulate reactive transport and mineral precipitation in porous and fractured porous media. The model was used to study effects of the Damkohler and Peclet numbers and pore-scale heterogeneity on reactive transport and the character of mineral precipitation, and to estimate effective reaction coefficients and mass transfer coefficients. The changes in porosity, fluid and solute fluxes and transport parameters resulting from mineral precipitation were also investigated. The simulation results show that the SPH, Lagrangian particle method, is an effective tool for studying pore scale flow and transport. The particle nature of SPH allows complex physical processes such as diffusion, reaction and mineral precipitation to be modeled with relative ease.},
doi = {10.1029/2005WR004770},
journal = {Water Resources Research, 43(5):Art. No. W05437},
number = 5,
volume = 43,
place = {United States},
year = {Thu May 24 00:00:00 EDT 2007},
month = {Thu May 24 00:00:00 EDT 2007}
}
  • 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.
  • A new Lagrangian particle model based on smoothed particle hydrodynamics was used to simulate pore scale precipitation reactions. The side-by-side injection of reacting solutions into two halves of a two-dimensional granular porous medium was simulated. Precipitation on grain surfaces occurred along a narrow zone in the middle of the domain, where the reacting solutes mixed to generate a supersaturated reaction product. The numerical simulations qualitatively reproduced the behavior observed in related laboratory experiments.
  • The development of a framework to support smoothed particle hydrodynamics (SPH) simulations of fluid flow and transport in porous media is described. The framework is built using the Common Component Architecture (CCA) toolkit and supports SPH simulations using a variety of different SPH models and setup formats. The SPH simulation code is decomposed into independent components that represent self-contained units of functionality. Different physics models can be developed within the framework by re-implementing key components but no modification of other components is required. The model for defining components and developing abstract interfaces for them that support a high degree ofmore » modularity and minimal dependencies between components is discussed in detail.« less
  • A numerical model based on smoothed particle hydrodynamics (SPH) for reactive transport and mineral precipitation in fractured and porous materials was developed. Because of its Lagrangian particle nature, SPH has several advantages for modeling Navier-Stokes flow and reactive transport including: i) in a Lagrangian framework there is no non-linear term in the momentum conservation equation, so that SPH allows accurate solution of momentum dominated flows; ii) 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 ofmore » the diffusion equation with fixed and moving reactive solid-fluid boundaries was compared with analytical solutions and the Lattice Boltzmann simulations of Kang et al [12]. To illustrate the capabilities of the model, coupled three-dimensional flow, reactive transport and precipitation in a fracture aperture with complex geometry were simulated.« less
  • A meso-scale stochastic Lagrangian particle model was developed and used to simulate conservative and reactive transport in porous media. In the stochastic model, the fluid flow in a porous continuum is governed by a combination of a Langevin equation and continuity equation. Pore-scale velocity fluctuations, the source of hydrodynamic dispersion, are represented by the white noise. A smoothed particle hydrodynamics method was used to solve the governing equations. Changes in the properties of the fluid particles (e.g., the solute concentration) are governed by the advection-diffusion equation. The separate treatment of advective and diffusive mixing in the stochastic transport model ismore » more realistic than the classical advection-dispersion theory, which uses a single effective diffusion coefficient (the dispersion coefficient) to describe both types of mixing leading to over-prediction of mixing induced effective reaction rates. The stochastic model predicts much lower reaction product concentrations in mixing induced reactions. In addition, the dispersion theory predicts more stable fronts (with a higher effective fractal dimension) than the stochastic model during the growth of Rayleigh-Taylor instabilities.« less