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Paul Scherrer Institut
5232 Villigen PSI, Schweiz/Switzerland
Tel. +41 56 310 21 11
Fax. +41 56 310 21 99



Updated:
06.11.2013
E-Mail: gems2.support@psi.ch


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TSolMod:

C++ Class Library of Models of Mixing in Phases-Solutions


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 a generalized GEM framework. The variety of such models calls for a novel, flexible and computationally efficient code architecture that supports diverse solution phase models with different mathematical structure and input data setup. This was the main motivation for developing the TSolMod C++ class library for equation of state and activity models, which ensures broad applicability of the GEM software, in particular, GEM-Selektor v.3 geochemical modeling package and standalone GEMS3K code. Key innovative features of the TSolMod library are:

  • generic and flexible model parameter setup;
  • computationally efficient data exchange with the GEM IPM equilibrium solver;
  • open conceptual design that allows straightforward extension to incorporate any models for solution phases.

The current version of TSolMod library features a comprehensive selection of fluid, gas, liquid, and solid solution models of interest to a wide range of geochemical, petrological, material science, and chemical engineering applications.


More about TSolMod C++ class library can be learned from a publication

  • Wagner T., Kulik D.A., Hingerl F.F., Dmytrieva S.V. (2012). GEM-Selektor geochemical modeling package: TSolMod C++ class library and data interface for multicomponent phase models. Canadian Mineralogist 50, 1173-1195 (doi). 
Contacts:  Prof. Thomas Wagner;    Dr. Dmitrii Kulik


Overview of currently implemented activity and equation of state models

Multicomponent fluids and gases

Model Name
Description
TSRKcalc Soave-Redlich-Kwong cubic equation of state, with Van der Waals mixing rule using constant or T-dependent parameter
TPR78calc Peng-Robinson cubic equation of state, with Van der Waals mixing rule using constant or T-dependent parameter
TPRSVcalc Peng-Robinson-Stryjek-Vera cubic equation of state, with Van der Waals mixing rule using constant or T-dependent parameter
TCORKcalc Compensated Redlich-Kwong (CORK) hybrid cubic and virial equation of state, with Van Laar mixing rule
TSTPcalc Sterner-Pitzer Helmholtz energy based equation of state for high-pressure systems, with Van Laar mixing rule
TCGFcalc Perturbation theory based Churakov-Gottschalk equation of state, with basic Van der Waals mixing rul

Liquid multicomponent non-electrolyte solutions   

Model Name Description
TWilson Wilson local composition activity model, with T-dependent non-randomness parameter
TNRTL Non-random two-liquid (NRTL) local composition activity model, with T-dependent non-randomness parameter

Multicomponent solid solutions   

Model Name Description
TIdeal Ideal mixing model for fluid/gases and solid-solutions, supporting multisite ideal formalism for solid-solutions
TBerman
Microscopic-interaction multisite model for solid-solutions
TRegular
Regular activity model of mixing (symmetric formalism)
TVanLaar Van Laar activity model (asymmetric formalism)
TRedlichKister Four-term Redlich-Kister activity model

Ternary- and binary solid solutions

Model Name Description
TMargules
Ternary regular Margules activity model
TSubregular Binary subregular Margules activity model
TGuggenheim Binary 3-term Redlich-Kister activity model

Multicomponent aqueous electrolyte solutions (ion-association)

Model Name Description
TDebeyeHueckel Two-term Debye-Hueckel equation model
TLimitingLaw One-term Debye-Hueckel limiting law
THelgeson Extended Debye-Hueckel equation with common constant or T-P-dependent extended term parameter, and common ion size
TKarpov Extended Debye-Hueckel equation with common constant or T-P-dependent extended term parameter, and individual ion sizes
TShvarov Extended Debye-Hueckel equation with common constant or T-P-dependent extended term parameter, and common ion size
TDavies Davies equation form of the extended Debye-Hueckel model

Multicomponent aqueous electrolyte solutions (specific ion interactions)

Model Name Description
TSIT Two-term Specific ion interaction (SIT) model
TPitzer Pitzer (Harvie-Moller-Weare) model with T-dependent binary and ternary interaction parameters
TEUNIQUAC Extended UNIQUAC (Thomsen) model with T-dependent binary interaction parameter


(always under construction)

For  detailed  description of calculations performed in most TSolMod library models, see  Activity-Coeffs.pdf file from GEM-Selektor documentation.



Last updated:  06.11.2013 DK

Copyright (c) 2012-2013  GEMS Development Team.