Reactive transport codes for subsurface environmental simulation

C.I. Steefel; C.A.J. Appelo; B. Arora; D. Kalbacher; O. Kolditz; V. Lagneau; P.C. Lichtner; K.U. Mayer; J.C.L. Meeussen; S. Molins; D. Moulton; D. Shao; J. Simunek; N. Spycher; S.B. Yabusaki; G.T. Yeh

doi:10.1007/s10596-014-9443-x

Reactive transport codes for subsurface environmental simulation

C.I. Steefel, C.A.J. Appelo, B. Arora, D. Kalbacher, O. Kolditz, V. Lagneau, P.C. Lichtner, K.U. Mayer, J.C.L. Meeussen, S. Molins, D. Moulton, D. Shao, J. Simunek, N. Spycher, S.B. Yabusaki, G.T. Yeh

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Research output: Contribution to journal › Article › Academic › peer-review

244 Citations (Scopus)

Abstract

A general description of the mathematical and numerical formulations used in modern numerical reactive transport codes relevant for subsurface environmental simulations is presented. The formulations are followed by short descriptions of commonly used and available subsurface simulators that consider continuum representations of flow, transport, and reactions in porous media. These formulations are applicable to most of the subsurface environmental benchmark problems included in this special issue. The list of codes described briefly here includes PHREEQC, HPx, PHT3D, OpenGeoSys (OGS), HYTEC, ORCHESTRA, TOUGHREACT, eSTOMP, HYDROGEOCHEM, CrunchFlow, MIN3P, and PFLOTRAN. The descriptions include a high-level list of capabilities for each of the codes, along with a selective list of applications that highlight their capabilities and historical development.

Original language	English
Pages (from-to)	445-478
Journal	Computational Geosciences
Volume	19
Issue number	3
DOIs	https://doi.org/10.1007/s10596-014-9443-x
Publication status	Published - 2015

Keywords

variably saturated flow
dynamic leaching tests
fluid-rock interaction
porous-media
chemical-reactions
co2 sequestration
biogeochemical processes
geochemical speciation
preferential flow
heterogeneous aquifers

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Steefel, C. I., Appelo, C. A. J., Arora, B., Kalbacher, D., Kolditz, O., Lagneau, V., ... Yeh, G. T. (2015). Reactive transport codes for subsurface environmental simulation. Computational Geosciences, 19(3), 445-478. https://doi.org/10.1007/s10596-014-9443-x

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abstract = "A general description of the mathematical and numerical formulations used in modern numerical reactive transport codes relevant for subsurface environmental simulations is presented. The formulations are followed by short descriptions of commonly used and available subsurface simulators that consider continuum representations of flow, transport, and reactions in porous media. These formulations are applicable to most of the subsurface environmental benchmark problems included in this special issue. The list of codes described briefly here includes PHREEQC, HPx, PHT3D, OpenGeoSys (OGS), HYTEC, ORCHESTRA, TOUGHREACT, eSTOMP, HYDROGEOCHEM, CrunchFlow, MIN3P, and PFLOTRAN. The descriptions include a high-level list of capabilities for each of the codes, along with a selective list of applications that highlight their capabilities and historical development.",

keywords = "variably saturated flow, dynamic leaching tests, fluid-rock interaction, porous-media, chemical-reactions, co2 sequestration, biogeochemical processes, geochemical speciation, preferential flow, heterogeneous aquifers",

author = "C.I. Steefel and C.A.J. Appelo and B. Arora and D. Kalbacher and O. Kolditz and V. Lagneau and P.C. Lichtner and K.U. Mayer and J.C.L. Meeussen and S. Molins and D. Moulton and D. Shao and J. Simunek and N. Spycher and S.B. Yabusaki and G.T. Yeh",

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Reactive transport codes for subsurface environmental simulation. / Steefel, C.I.; Appelo, C.A.J.; Arora, B.; Kalbacher, D.; Kolditz, O.; Lagneau, V.; Lichtner, P.C.; Mayer, K.U.; Meeussen, J.C.L.; Molins, S.; Moulton, D.; Shao, D.; Simunek, J.; Spycher, N.; Yabusaki, S.B.; Yeh, G.T.

In: Computational Geosciences, Vol. 19, No. 3, 2015, p. 445-478.

Research output: Contribution to journal › Article › Academic › peer-review

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T1 - Reactive transport codes for subsurface environmental simulation

AU - Steefel, C.I.

AU - Appelo, C.A.J.

AU - Arora, B.

AU - Kalbacher, D.

AU - Kolditz, O.

AU - Lagneau, V.

AU - Lichtner, P.C.

AU - Mayer, K.U.

AU - Meeussen, J.C.L.

AU - Molins, S.

AU - Moulton, D.

AU - Shao, D.

AU - Simunek, J.

AU - Spycher, N.

AU - Yabusaki, S.B.

AU - Yeh, G.T.

PY - 2015

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AB - A general description of the mathematical and numerical formulations used in modern numerical reactive transport codes relevant for subsurface environmental simulations is presented. The formulations are followed by short descriptions of commonly used and available subsurface simulators that consider continuum representations of flow, transport, and reactions in porous media. These formulations are applicable to most of the subsurface environmental benchmark problems included in this special issue. The list of codes described briefly here includes PHREEQC, HPx, PHT3D, OpenGeoSys (OGS), HYTEC, ORCHESTRA, TOUGHREACT, eSTOMP, HYDROGEOCHEM, CrunchFlow, MIN3P, and PFLOTRAN. The descriptions include a high-level list of capabilities for each of the codes, along with a selective list of applications that highlight their capabilities and historical development.

KW - variably saturated flow

KW - dynamic leaching tests

KW - fluid-rock interaction

KW - porous-media

KW - chemical-reactions

KW - co2 sequestration

KW - biogeochemical processes

KW - geochemical speciation

KW - preferential flow

KW - heterogeneous aquifers

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DO - 10.1007/s10596-014-9443-x

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EP - 478

JO - Computational Geosciences

JF - Computational Geosciences

SN - 1420-0597

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