ReactMiCP is a reactive transport simulator for variable porosity problem
SpecMiCP is a speciation solver
ReactMiCP is a reactive transport simulator for variable porosity problem
SpecMiCP is a speciation solver
Commit | Author | Details | Committed | ||||
---|---|---|---|---|---|---|---|
e809292d7440 | fabien | Add more constraints configuration | Jun 5 2015 | ||||
88a299bc1607 | fabien | Start implementing constraints configuration in SpecMiCP | Jun 5 2015 | ||||
7178ca623984 | fabien | Add Configuration for formulation | Jun 5 2015 | ||||
7d1722d5bb0f | fabien | Modify molar_mass_<species> in DataContainer | Jun 2 2015 | ||||
c4e813c7ca57 | fabien | Update the FindSpecMiCP cmake module | Jun 2 2015 | ||||
a1c21c7ef93f | fabien | Add units finder | May 29 2015 | ||||
202e336d65a6 | fabien | Add an option to not modify the database in the dissolver | May 29 2015 | ||||
9668c1aa72e8 | fabien | Modify reactmicp carbo example to use the compounds | May 29 2015 | ||||
e3a94651587d | fabien | Add some compounds to the cemdata database | May 29 2015 | ||||
fd28a36ed4a4 | fabien | Use the compounds in the dissolver | May 28 2015 | ||||
1c4ac43c0eff | fabien | Add database compounds | May 28 2015 | ||||
8ca32b3356df | fabien | Style in src/utils/CMakeLists.txt | May 28 2015 | ||||
266d3d164f2b | fabien | Fix issues #38: compilation with clang | May 28 2015 | ||||
4f50ed8f52d4 | fabien | Improve symbol exports in shared libraries | May 26 2015 | ||||
38e5401a3442 | fabien | The ReactMiCP carbonation example use the new conf system | May 26 2015 |
SpecMiCP is a speciation solver to find the equilibrium state of a chemical system. The system is based on a mixed complementarity formulation of the equilibrium condition for minerals.
For a mineral with volume fraction Sm, the equilibrium condition is :
Sm >= 0, -log(IAPm/K) >= 0, -Sm*log(IAPm/K) = 0
where IAPm is the ion activity product and K the equilibrium constant. This condition is reformulated using the penalized Fischer-Burmeister C-function and the system is solved using a semismooth method.
ReactMiCP is a reactive transport solver built on top of specmicp. It uses the operator splitting approach to couple transport and chemistry.
SpecMiCP is not (yet) a program but a set of libraries that can be used to solve specific problems.
The following modules are already available :
The micpsolver and odeint modules can be use independantly.
Examples of use are provided in the examples directory.
To build and install SpecMiCP/ReactMiCP see the INSTALL file. To learn how to use the API the best is to look at the examples. The starting point should be the leaching in CO2-saturated examples : examples/reactmicp/saturated_react/carbonation.cpp. This file is heavily commented. Example of use of the Python interface can be found in the tests/cython directory.
A cmake module can be used to find SpecMiCP in your own project. It will be installed at
<prefix>/share/specmicp/cmake/FindSpecMiCP.cmake
The python module can be used directly if it is in your python path.
The API is documented with Doxygen and the documentation can be generated with the command :
make doc
A (maybe outdated) version of the doc can be found [here][3].
The code is in development and the API is not considered stable yet.
A python binding is available at the following address :
https://bitbucket.org/specmicp/specmicppy
SpecMiCP is developped by F. Georget (fabieng aT princeton DoT edu). It is part of my Ph.D. work. The purpose of the PhD is to develop a reactive transport model to model the coupling between hydration, drying and carbonation in cement paste.
This Ph.D. is funded by [Princeton university][6], [Lafarge][4] and the [CSTB][5].
References :
A list of the references used in the code can be found in the [documentation][7].
[2]: http://www.empa.ch/plugin/template/empa/*/62204/---/l=1
[3]: http://www.princeton.edu/~fabieng/specmicpdoc/index.html
[4]: http://www.lafarge.com/en
[5]: http://www.cstb.fr/
[6]: http://princeton.edu
[7]: http://www.princeton.edu/~fabieng/specmicpdoc/citelist.html