Can model very complex (geo)chemical systems with many phases - nonideal solutions
Variable T,P; substantially improved Gibbs Energy Minimization algorithm
GEMS3K code is fast, delivers accurate results, excellent mass balance precision
Written in C/C++, available with source code, completely parallelizable on HPC architectures
Used in coupled reactive mass transport simulation codes such as OpenGeoSys-GEM
Used in generic parameter fitting codes such as GEMSFITS
Input files for GEMS3K can be exported per mouseclick from GEM-Selektor package
GEMS3K (formerly GEMIPM2K) is a standalone C/C++ code implementing the efficient numerical kernel IPM-3 of the GEM-Selektor v.3 package for geochemical thermodynamic modeling of local/partial equilibria in complex heterogeneous multicomponent-multiphase systems. The code includes TSolMod library of built-in phase models of non-ideal mixing, relevant to a wide range of applications in geochemistry (more...). GEMS3K uses fast and efficient linear algebra solvers from the JAMA C++ TNT package (NIST).
code results from substantial developments of the convex programming
energy minimization algorithms achieved since 2000, when the support of
GEM-Selektor code was taken over by LES PSI (since 2008 jointly with
IGP ETHZ; since 2012 also jointly with the University of Helsinki). Since
2015, development of GEMS3K proceeds also in collaboration with IG
GEG at ETHZ and with IML
at RWTH Aachen.
GEMS3K code can be
coupled to reactive mass transport simulation codes, also running on
high-performance computers, in particular, OpenGeoSys
files (in text format) for GEMS3K can
be exported per mouse-click from the GEM-Selektor v.3 package, or
prepared manually using any simple ASCII text editor.
The runtime data exchange within the coupled code can be implemented in
computer memory using
TNode class functions.
Use of GEMS3K is granted under Terms and Conditions of use of GEM Software. In addition, in order to promote broad application in hydro(thermal)-/ waste geochemistry and related research communities, the standalone GEMS3K code is released open-source under Lesser GPL v.3 license. Potential areas of code application include coupled reactive mass transport codes, parameter fitting packages, and phase diagram plotting tools.
This paper in an author-created pdf version can be found here. The final publication is available at springerlink.com via http://dx.doi.org/10.1007/s10596-012-9310-6.
The TSolMod library is an integral part of GEMS3K, used in solving for equilibrium in any system containing at least one solution (multi-component) phase, and essential if any built-in non-ideal solution phases (fluids, solid solutions) are involved. Even the simplest aquatic equilibrium calculation makes use of Davies or Debye-Hückel models that are implemented consistently in TSolMod library. Hence, citing this paper will streamline and shorten your manuscript by letting you concentrate on relevant problem setupand your modeling results.
Last update: 25.07.2018
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