Updated:
04.06.2021
|
|
 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: 05.06.2021 DK
Copyright (c)
2012-2021 GEMS Development Team.
|
