GEM-Selektor geochemical modeling package: Revised algorithm and GEMS3K numerical kernel for coupled simulation codes

D.A. Kulik, Thomas Wagner, S.V. Dmytrieva, G. Kosakowski, F.F. Hingerl, K.V. Chudnenko, U. Berner

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Sammanfattning

Reactive mass transport (RMT) simulation is a powerful numerical tool to advance our under-standing of complex geochemical processes and their feedbacks in relevant subsurface systems. Thermodynamic equilibrium defines the baseline for solubility, chemical kinetics, and RMT in general. Efficient RMT simulations can be based on the operator-splitting approach, where the solver of chemical equilibria is called by the mass-transport part for each control volume whose composition, temperature, or pressure has changed. Modeling of complex natural systems re-quires consideration of multiphase-multicomponent geochemical models that include nonideal solutions (aqueous electrolytes, fluids, gases, solid solutions and melts). Direct Gibbs energy minimization (GEM) methods have numerous advantages for the realistic geochemical modeling of such fluid-rock systems. Substantial improvements and extensions to the revised GEM interior point method (IPM) algorithm based on Karpov’s convex programming approach are described, as implemented in the GEMS3K C/C++ code, which is also the numerical kernel of GEM-Selektor v.3 package (http://gems.web.psi.ch). GEMS3K is presented in the context of the essen-tial criteria of chemical plausibility, robustness of results, mass-balance accuracy, numerical sta-bility, speed, and portability to high-performance computing systems. The standalone GEMS3K code can treat very complex chemical systems with many nonideal solution phases accurately. It is fast, delivering chemically plausible and accurate results with the same or better mass balance precision as that of conventional speciation codes. GEMS3K is already used in several coupled RMT codes (e.g. OpenGeoSys-GEMS) capable of high-performance computing.
Originalspråkengelska
TidskriftComputational Geosciences
Volym17
Utgåva1
Sidor (från-till)1-24
ISSN1420-0597
DOI
StatusPublicerad - 2013
Externt publiceradJa
MoE-publikationstypA1 Tidskriftsartikel-refererad

Citera det här

Kulik, D.A. ; Wagner, Thomas ; Dmytrieva, S.V. ; Kosakowski, G. ; Hingerl, F.F. ; Chudnenko, K.V. ; Berner, U. / GEM-Selektor geochemical modeling package: Revised algorithm and GEMS3K numerical kernel for coupled simulation codes. I: Computational Geosciences. 2013 ; Vol. 17, Nr. 1. s. 1-24.
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title = "GEM-Selektor geochemical modeling package: Revised algorithm and GEMS3K numerical kernel for coupled simulation codes",
abstract = "Reactive mass transport (RMT) simulation is a powerful numerical tool to advance our under-standing of complex geochemical processes and their feedbacks in relevant subsurface systems. Thermodynamic equilibrium defines the baseline for solubility, chemical kinetics, and RMT in general. Efficient RMT simulations can be based on the operator-splitting approach, where the solver of chemical equilibria is called by the mass-transport part for each control volume whose composition, temperature, or pressure has changed. Modeling of complex natural systems re-quires consideration of multiphase-multicomponent geochemical models that include nonideal solutions (aqueous electrolytes, fluids, gases, solid solutions and melts). Direct Gibbs energy minimization (GEM) methods have numerous advantages for the realistic geochemical modeling of such fluid-rock systems. Substantial improvements and extensions to the revised GEM interior point method (IPM) algorithm based on Karpov’s convex programming approach are described, as implemented in the GEMS3K C/C++ code, which is also the numerical kernel of GEM-Selektor v.3 package (http://gems.web.psi.ch). GEMS3K is presented in the context of the essen-tial criteria of chemical plausibility, robustness of results, mass-balance accuracy, numerical sta-bility, speed, and portability to high-performance computing systems. The standalone GEMS3K code can treat very complex chemical systems with many nonideal solution phases accurately. It is fast, delivering chemically plausible and accurate results with the same or better mass balance precision as that of conventional speciation codes. GEMS3K is already used in several coupled RMT codes (e.g. OpenGeoSys-GEMS) capable of high-performance computing.",
author = "D.A. Kulik and Thomas Wagner and S.V. Dmytrieva and G. Kosakowski and F.F. Hingerl and K.V. Chudnenko and U. Berner",
year = "2013",
doi = "10.1007/s10596-012-9310-6",
language = "English",
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journal = "Computational Geosciences",
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GEM-Selektor geochemical modeling package: Revised algorithm and GEMS3K numerical kernel for coupled simulation codes. / Kulik, D.A.; Wagner, Thomas; Dmytrieva, S.V.; Kosakowski, G.; Hingerl, F.F.; Chudnenko, K.V.; Berner, U.

I: Computational Geosciences, Vol. 17, Nr. 1, 2013, s. 1-24.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

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AU - Kulik, D.A.

AU - Wagner, Thomas

AU - Dmytrieva, S.V.

AU - Kosakowski, G.

AU - Hingerl, F.F.

AU - Chudnenko, K.V.

AU - Berner, U.

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AB - Reactive mass transport (RMT) simulation is a powerful numerical tool to advance our under-standing of complex geochemical processes and their feedbacks in relevant subsurface systems. Thermodynamic equilibrium defines the baseline for solubility, chemical kinetics, and RMT in general. Efficient RMT simulations can be based on the operator-splitting approach, where the solver of chemical equilibria is called by the mass-transport part for each control volume whose composition, temperature, or pressure has changed. Modeling of complex natural systems re-quires consideration of multiphase-multicomponent geochemical models that include nonideal solutions (aqueous electrolytes, fluids, gases, solid solutions and melts). Direct Gibbs energy minimization (GEM) methods have numerous advantages for the realistic geochemical modeling of such fluid-rock systems. Substantial improvements and extensions to the revised GEM interior point method (IPM) algorithm based on Karpov’s convex programming approach are described, as implemented in the GEMS3K C/C++ code, which is also the numerical kernel of GEM-Selektor v.3 package (http://gems.web.psi.ch). GEMS3K is presented in the context of the essen-tial criteria of chemical plausibility, robustness of results, mass-balance accuracy, numerical sta-bility, speed, and portability to high-performance computing systems. The standalone GEMS3K code can treat very complex chemical systems with many nonideal solution phases accurately. It is fast, delivering chemically plausible and accurate results with the same or better mass balance precision as that of conventional speciation codes. GEMS3K is already used in several coupled RMT codes (e.g. OpenGeoSys-GEMS) capable of high-performance computing.

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DO - 10.1007/s10596-012-9310-6

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SP - 1

EP - 24

JO - Computational Geosciences

JF - Computational Geosciences

SN - 1420-0597

IS - 1

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