GEM-Selektor geochemical modeling package: TSolMod library and data interface for multicomponent phase models

Thomas Wagner, D.A. Kulik, F.F. Hingerl, S.V. Dmytrieva

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

Sammanfattning

The development of highly accurate and computationally efficient modeling software based on Gibbs energy minimization (GEM) makes it possible to thermodynamically simulate geochemically realistic subsurface fluid-rock interaction processes. This involves consideration of nonideal multicomponent-multiphase systems that include dilute to concentrated aqueous electrolyte solutions, mineral solid solutions, supercritical fluids, silicate and metal melts, and sorption and ion exchange phases. Predicting the stability and thermodynamic properties of nonideal solution phases over wide ranges of pressure and temperature requires that theoretically sound and sufficiently accurate equation of state and activity models are used within the GEM framework. The variety of such models calls for a novel, flexible and computationally efficient code architecture that supports a wide range of models of nonideal mixing with different mathematical structure and input data. Here, we introduce the TSolMod C++ class library for equation of state and activity models, implemented within the GEMS3K solver of geochemical equilibria as part of the GEM-Selektor code package (http://gems.web.psi.ch). Essential features of the TSolMod library include a generic and flexible model parameter setup, computationally efficient data exchange with the GEM algorithm, and a straightforward extensibility with any new models of mixing. The current version of TSolMod features a comprehensive selection of fluid, gas, liquid, and solid solution models of interest for geochemical, petrological, material science, and chemical engineering applications.
Originalspråkengelska
TidskriftCanadian Mineralogist
Volym50
Utgåva5
Sidor (från-till)1173-1195
ISSN0008-4476
DOI
StatusPublicerad - 2012
Externt publiceradJa
MoE-publikationstypA1 Tidskriftsartikel-refererad

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title = "GEM-Selektor geochemical modeling package: TSolMod library and data interface for multicomponent phase models",
abstract = "The development of highly accurate and computationally efficient modeling software based on Gibbs energy minimization (GEM) makes it possible to thermodynamically simulate geochemically realistic subsurface fluid-rock interaction processes. This involves consideration of nonideal multicomponent-multiphase systems that include dilute to concentrated aqueous electrolyte solutions, mineral solid solutions, supercritical fluids, silicate and metal melts, and sorption and ion exchange phases. Predicting the stability and thermodynamic properties of nonideal solution phases over wide ranges of pressure and temperature requires that theoretically sound and sufficiently accurate equation of state and activity models are used within the GEM framework. The variety of such models calls for a novel, flexible and computationally efficient code architecture that supports a wide range of models of nonideal mixing with different mathematical structure and input data. Here, we introduce the TSolMod C++ class library for equation of state and activity models, implemented within the GEMS3K solver of geochemical equilibria as part of the GEM-Selektor code package (http://gems.web.psi.ch). Essential features of the TSolMod library include a generic and flexible model parameter setup, computationally efficient data exchange with the GEM algorithm, and a straightforward extensibility with any new models of mixing. The current version of TSolMod features a comprehensive selection of fluid, gas, liquid, and solid solution models of interest for geochemical, petrological, material science, and chemical engineering applications.",
author = "Thomas Wagner and D.A. Kulik and F.F. Hingerl and S.V. Dmytrieva",
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GEM-Selektor geochemical modeling package: TSolMod library and data interface for multicomponent phase models. / Wagner, Thomas; Kulik, D.A.; Hingerl, F.F.; Dmytrieva, S.V.

I: Canadian Mineralogist, Vol. 50, Nr. 5, 2012, s. 1173-1195.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

TY - JOUR

T1 - GEM-Selektor geochemical modeling package: TSolMod library and data interface for multicomponent phase models

AU - Wagner, Thomas

AU - Kulik, D.A.

AU - Hingerl, F.F.

AU - Dmytrieva, S.V.

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N2 - The development of highly accurate and computationally efficient modeling software based on Gibbs energy minimization (GEM) makes it possible to thermodynamically simulate geochemically realistic subsurface fluid-rock interaction processes. This involves consideration of nonideal multicomponent-multiphase systems that include dilute to concentrated aqueous electrolyte solutions, mineral solid solutions, supercritical fluids, silicate and metal melts, and sorption and ion exchange phases. Predicting the stability and thermodynamic properties of nonideal solution phases over wide ranges of pressure and temperature requires that theoretically sound and sufficiently accurate equation of state and activity models are used within the GEM framework. The variety of such models calls for a novel, flexible and computationally efficient code architecture that supports a wide range of models of nonideal mixing with different mathematical structure and input data. Here, we introduce the TSolMod C++ class library for equation of state and activity models, implemented within the GEMS3K solver of geochemical equilibria as part of the GEM-Selektor code package (http://gems.web.psi.ch). Essential features of the TSolMod library include a generic and flexible model parameter setup, computationally efficient data exchange with the GEM algorithm, and a straightforward extensibility with any new models of mixing. The current version of TSolMod features a comprehensive selection of fluid, gas, liquid, and solid solution models of interest for geochemical, petrological, material science, and chemical engineering applications.

AB - The development of highly accurate and computationally efficient modeling software based on Gibbs energy minimization (GEM) makes it possible to thermodynamically simulate geochemically realistic subsurface fluid-rock interaction processes. This involves consideration of nonideal multicomponent-multiphase systems that include dilute to concentrated aqueous electrolyte solutions, mineral solid solutions, supercritical fluids, silicate and metal melts, and sorption and ion exchange phases. Predicting the stability and thermodynamic properties of nonideal solution phases over wide ranges of pressure and temperature requires that theoretically sound and sufficiently accurate equation of state and activity models are used within the GEM framework. The variety of such models calls for a novel, flexible and computationally efficient code architecture that supports a wide range of models of nonideal mixing with different mathematical structure and input data. Here, we introduce the TSolMod C++ class library for equation of state and activity models, implemented within the GEMS3K solver of geochemical equilibria as part of the GEM-Selektor code package (http://gems.web.psi.ch). Essential features of the TSolMod library include a generic and flexible model parameter setup, computationally efficient data exchange with the GEM algorithm, and a straightforward extensibility with any new models of mixing. The current version of TSolMod features a comprehensive selection of fluid, gas, liquid, and solid solution models of interest for geochemical, petrological, material science, and chemical engineering applications.

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