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Title: A higher-order finite element reactive transport model for unstructured and fractured grids

Abstract

Abstract This work presents a new reactive transport framework that combines a powerful geochemistry engine with advanced numerical methods for flow and transport in subsurface fractured porous media. Specifically, the PhreeqcRM interface (developed by the USGS) is used to take advantage of a large library of equilibrium and kinetic aqueous and fluid-rock reactions, which has been validated by numerous experiments and benchmark studies. Fluid flow is modeled by the Mixed Hybrid Finite Element (FE) method, which provides smooth velocity fields even in highly heterogenous formations with discrete fractures. A multilinear Discontinuous Galerkin FE method is used to solve the multicomponent transport problem. This method is locally mass conserving and its second order convergence significantly reduces numerical dispersion. In terms of thermodynamics, the aqueous phase is considered as a compressible fluid and its properties are derived from a Cubic Plus Association (CPA) equation of state. The new simulator is validated against several benchmark problems (involving, e.g., Fickian and Nernst-Planck diffusion, isotope fractionation, advection-dispersion transport, and rock-fluid reactions) before demonstrating the expanded capabilities offered by the underlying FE foundation, such as high computational efficiency, parallelizability, low numerical dispersion, unstructured 3D gridding, and discrete fraction modeling.

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1664561
Grant/Contract Number:  
FEAA-045
Resource Type:
Published Article
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Name: Scientific Reports Journal Volume: 10 Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Moortgat, Joachim, Li, Mengnan, Amooie, Mohammad Amin, and Zhu, Di. A higher-order finite element reactive transport model for unstructured and fractured grids. United Kingdom: N. p., 2020. Web. https://doi.org/10.1038/s41598-020-72354-3.
Moortgat, Joachim, Li, Mengnan, Amooie, Mohammad Amin, & Zhu, Di. A higher-order finite element reactive transport model for unstructured and fractured grids. United Kingdom. https://doi.org/10.1038/s41598-020-72354-3
Moortgat, Joachim, Li, Mengnan, Amooie, Mohammad Amin, and Zhu, Di. Wed . "A higher-order finite element reactive transport model for unstructured and fractured grids". United Kingdom. https://doi.org/10.1038/s41598-020-72354-3.
@article{osti_1664561,
title = {A higher-order finite element reactive transport model for unstructured and fractured grids},
author = {Moortgat, Joachim and Li, Mengnan and Amooie, Mohammad Amin and Zhu, Di},
abstractNote = {Abstract This work presents a new reactive transport framework that combines a powerful geochemistry engine with advanced numerical methods for flow and transport in subsurface fractured porous media. Specifically, the PhreeqcRM interface (developed by the USGS) is used to take advantage of a large library of equilibrium and kinetic aqueous and fluid-rock reactions, which has been validated by numerous experiments and benchmark studies. Fluid flow is modeled by the Mixed Hybrid Finite Element (FE) method, which provides smooth velocity fields even in highly heterogenous formations with discrete fractures. A multilinear Discontinuous Galerkin FE method is used to solve the multicomponent transport problem. This method is locally mass conserving and its second order convergence significantly reduces numerical dispersion. In terms of thermodynamics, the aqueous phase is considered as a compressible fluid and its properties are derived from a Cubic Plus Association (CPA) equation of state. The new simulator is validated against several benchmark problems (involving, e.g., Fickian and Nernst-Planck diffusion, isotope fractionation, advection-dispersion transport, and rock-fluid reactions) before demonstrating the expanded capabilities offered by the underlying FE foundation, such as high computational efficiency, parallelizability, low numerical dispersion, unstructured 3D gridding, and discrete fraction modeling.},
doi = {10.1038/s41598-020-72354-3},
journal = {Scientific Reports},
number = 1,
volume = 10,
place = {United Kingdom},
year = {2020},
month = {9}
}

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Works referenced in this record:

A new kinetic approach to modeling water-rock interaction: The role of nucleation, precursors, and Ostwald ripening
journal, October 1990


Mixed-hybrid and vertex-discontinuous-Galerkin finite element modeling of multiphase compositional flow on 3D unstructured grids
journal, June 2016


Role of active clays on alkaline–surfactant–polymer formulation performance in sandstone formations
journal, February 2013


Superconvergence of the Velocity Along the Gauss Lines in Mixed Finite Element Methods
journal, August 1991

  • Ewing, R. E.; Lazarov, R. D.; Wang, J.
  • SIAM Journal on Numerical Analysis, Vol. 28, Issue 4
  • DOI: 10.1137/0728054

Cubic-plus-association equation of state for water-containing mixtures: Is “cross association” necessary?
journal, July 2009

  • Li, Zhidong; Firoozabadi, Abbas
  • AIChE Journal, Vol. 55, Issue 7
  • DOI: 10.1002/aic.11784

Nernst-Planck-based Description of Transport, Coulombic Interactions, and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments
journal, April 2018

  • Rolle, Massimo; Sprocati, Riccardo; Masi, Matteo
  • Water Resources Research, Vol. 54, Issue 4
  • DOI: 10.1002/2017WR022344

OpenGeoSys: an open-source initiative for numerical simulation of thermo-hydro-mechanical/chemical (THM/C) processes in porous media
journal, February 2012


New Three-Phase Multicomponent Compositional Model for Asphaltene Precipitation during CO 2 Injection Using CPA-EOS
journal, March 2016


Compositional Modeling by the Combined Discontinuous Galerkin and Mixed Methods
journal, March 2006

  • Hoteit, Hussein; Firoozabadi, Abbas
  • SPE Journal, Vol. 11, Issue 01
  • DOI: 10.2118/90276-PA

An experimental study of three component gas diffusion
journal, March 1962


Implicit finite volume and discontinuous Galerkin methods for multicomponent flow in unstructured 3D fractured porous media
journal, October 2016


TOUGHREACT Version 2.0: A simulator for subsurface reactive transport under non-isothermal multiphase flow conditions
journal, June 2011


Principles and Practice of Reactive Transport Modeling
journal, January 1994


Modules based on the geochemical model PHREEQC for use in scripting and programming languages
journal, October 2011


Numerical modeling of two-phase flow in heterogeneous permeable media with different capillarity pressures
journal, January 2008


A Compositional Formulation of the Pressure and Saturation Equations
journal, May 1986

  • Watts, J. W.
  • SPE Reservoir Engineering, Vol. 1, Issue 03
  • DOI: 10.2118/12244-PA

Benchmarks for multicomponent diffusion and electrochemical migration
journal, May 2015

  • Rasouli, Pejman; Steefel, Carl I.; Mayer, K. Ulrich
  • Computational Geosciences, Vol. 19, Issue 3
  • DOI: 10.1007/s10596-015-9481-z

A New Approach to Compositional Modeling of CO2 Injection in Fractured Media Compared to Experimental Data
conference, April 2013

  • Moortgat, Joachim; Firoozabadi, Abbas; Farshi, Mohammad Moravvej
  • SPE Annual Technical Conference and Exhibition
  • DOI: 10.2118/124918-MS

Fickian Diffusion in Discrete-Fractured Media from Chemical Potential Gradients and Comparison to Experiment
journal, September 2013

  • Moortgat, Joachim; Firoozabadi, Abbas
  • Energy & Fuels, Vol. 27, Issue 10
  • DOI: 10.1021/ef401141q

High-resolution finite element methods for 3D simulation of compositionally triggered instabilities in porous media
journal, May 2015

  • Shahraeeni, Ebrahim; Moortgat, Joachim; Firoozabadi, Abbas
  • Computational Geosciences, Vol. 19, Issue 4
  • DOI: 10.1007/s10596-015-9501-z

Reactive transport codes for subsurface environmental simulation
journal, September 2014


Modeling diffusion and gas–oil mass transfer in fractured reservoirs
journal, May 2013


Numerical Modeling of Diffusion in Fractured Media for Gas-Injection and -Recycling Schemes
journal, June 2009

  • Hoteit, Hussein; Firoozabadi, Abbas
  • SPE Journal, Vol. 14, Issue 02
  • DOI: 10.2118/103292-PA

Water Coning, Water, and CO2 Injection in Heavy-Oil Fractured Reservoirs
journal, February 2017

  • Moortgat, Joachim; Firoozabadi, Abbas
  • SPE Reservoir Evaluation & Engineering, Vol. 20, Issue 01
  • DOI: 10.2118/183648-PA

A New Two-Constant Equation of State
journal, February 1976

  • Peng, Ding-Yu; Robinson, Donald B.
  • Industrial & Engineering Chemistry Fundamentals, Vol. 15, Issue 1
  • DOI: 10.1021/i160057a011

Cation and proton exchange, p H variations, and carbonate reactions in a freshening aquifer
journal, October 1994

  • Appelo, C. A. J.
  • Water Resources Research, Vol. 30, Issue 10
  • DOI: 10.1029/94WR01048

Three-Phase Compositional Modeling with Capillarity in Heterogeneous and Fractured Media
journal, August 2013

  • Moortgat, Joachim B.; Firoozabadi, Abbas
  • SPE Journal, Vol. 18, Issue 06
  • DOI: 10.2118/159777-PA

Impacts of Methane on Carbon Dioxide Storage in Brine Formations
journal, January 2018

  • Soltanian, Mohamad R.; Amooie, Mohammad A.; Cole, David R.
  • Groundwater, Vol. 56, Issue 2
  • DOI: 10.1111/gwat.12633

Reactive transport benchmarks for subsurface environmental simulation
journal, June 2015

  • Steefel, Carl I.; Yabusaki, Steven B.; Mayer, K. Ulrich
  • Computational Geosciences, Vol. 19, Issue 3
  • DOI: 10.1007/s10596-015-9499-2

Higher-order compositional modeling of three-phase flow in 3D fractured porous media based on cross-flow equilibrium
journal, October 2013


ORCHESTRA:  An Object-Oriented Framework for Implementing Chemical Equilibrium Models
journal, March 2003

  • Meeussen, Johannes C. L.
  • Environmental Science & Technology, Vol. 37, Issue 6
  • DOI: 10.1021/es025597s

Continuum model for simultaneous chemical reactions and mass transport in hydrothermal systems
journal, March 1985


Coupling IPhreeqc with UTCHEM to model reactive flow and transport
journal, September 2015

  • Kazemi Nia Korrani, Aboulghasem; Sepehrnoori, Kamy; Delshad, Mojdeh
  • Computers & Geosciences, Vol. 82
  • DOI: 10.1016/j.cageo.2015.06.004

Unified model for nonideal multicomponent molecular diffusion coefficients
journal, November 2007

  • Leahy-Dios, Alana; Firoozabadi, Abbas
  • AIChE Journal, Vol. 53, Issue 11
  • DOI: 10.1002/aic.11279

PHT3D: A Reactive Multicomponent Transport Model for Saturated Porous Media
journal, July 2010


�ber die partiellen Differenzengleichungen der mathematischen Physik
journal, December 1928

  • Courant, R.; Friedrichs, K.; Lewy, H.
  • Mathematische Annalen, Vol. 100, Issue 1
  • DOI: 10.1007/BF01448839

Modeling Multicomponent Diffusion and Convection in Porous Media
journal, June 2000

  • Ghorayeb, Kassem; Firoozabadi, Abbas
  • SPE Journal, Vol. 5, Issue 02
  • DOI: 10.2118/62168-PA