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Title: Simulations of reactive transport and precipitation with smoothed particle hydrodynamics

Abstract

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 of 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.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
901176
Report Number(s):
PNNL-SA-46816
Journal ID: ISSN 0021-9991; JCTPAH; TRN: US200713%%80
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics, 222(2):654-672; Journal Volume: 222; Journal Issue: 2
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; MATHEMATICAL MODELS; HYDRODYNAMICS; ENVIRONMENTAL TRANSPORT; MINERALS; PRECIPITATION; POROUS MATERIALS; FRACTURED RESERVOIRS; smoothed particle hydrodynamics, miscible flow, reactive transport, mineral precipitation, fractures

Citation Formats

Tartakovsky, Alexandre M., Meakin, Paul, Scheibe, Timothy D., and Eichler West, Rogene M. Simulations of reactive transport and precipitation with smoothed particle hydrodynamics. United States: N. p., 2007. Web. doi:10.1016/j.jcp.2006.08.013.
Tartakovsky, Alexandre M., Meakin, Paul, Scheibe, Timothy D., & Eichler West, Rogene M. Simulations of reactive transport and precipitation with smoothed particle hydrodynamics. United States. doi:10.1016/j.jcp.2006.08.013.
Tartakovsky, Alexandre M., Meakin, Paul, Scheibe, Timothy D., and Eichler West, Rogene M. Thu . "Simulations of reactive transport and precipitation with smoothed particle hydrodynamics". United States. doi:10.1016/j.jcp.2006.08.013.
@article{osti_901176,
title = {Simulations of reactive transport and precipitation with smoothed particle hydrodynamics},
author = {Tartakovsky, Alexandre M. and Meakin, Paul and Scheibe, Timothy D. and Eichler West, Rogene M.},
abstractNote = {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 of 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.},
doi = {10.1016/j.jcp.2006.08.013},
journal = {Journal of Computational Physics, 222(2):654-672},
number = 2,
volume = 222,
place = {United States},
year = {Thu Mar 01 00:00:00 EST 2007},
month = {Thu Mar 01 00:00:00 EST 2007}
}
  • 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 particlemore » nature of SPH allows complex physical processes such as diffusion, reaction and mineral precipitation to be modeled with relative ease.« less
  • 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
  • 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.
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  • The Support Architecture for Large-Scale Subsurface Analysis (SALSSA) provides an extensible framework, sophisticated graphical user interface (GUI), and underlying data management system that simplifies the process of running subsurface models, tracking provenance information, and analyzing the model results. The SALSSA software framework is currently being applied to validating the Smoothed Particle Hydrodynamics (SPH) model. SPH is a three-dimensional model of flow and transport in porous media at the pore scale. Fluid flow in porous media at velocities common in natural porous media occur at low Reynolds numbers and therefore it is important to verify that the SPH model is producingmore » accurate flow solutions in this regime. Validating SPH requires performing a series of simulations and comparing these simulation flow solutions to analytical results or numerical results using other methods. This validation study is being facilitated by the SALLSA framework, which provides capabilities to setup, execute, analyze, and administer these SPH simulations.« less