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 | ||||
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5a5d1f0d9096 | fabien | unit api : improve -> pressure converter | Jul 13 2015 | ||||
dfe1eaf99c56 | fabien | database api : improve | Jul 13 2015 | ||||
454602ca96d0 | fabien | impr: add a base class for a class containing the database | Jun 29 2015 | ||||
3ed7f43ef718 | fabien | impr: add functions to find class and properties of aqueous/solid phases | Jun 29 2015 | ||||
8bbfbc127ea9 | fabien | impr: Add errors for every species if label is invalid | Jun 29 2015 | ||||
a9ac384357e6 | fabien | impr: add numerical information about the scalar_t type | Jun 29 2015 | ||||
a6a6c68c7250 | fabien | Add a specmicp binary | Jun 25 2015 | ||||
829fead4677c | fabien | Install SpecMiCP library | Jun 25 2015 | ||||
113dcc715445 | fabien | refact: csv_formatter use the FormatInformation class | Jun 25 2015 | ||||
668f776a2727 | fabien | fix: fix warning du to signed/unsigned comparison | Jun 25 2015 | ||||
321d2e2ffc8c | fabien | feat: add database checking option in specmicp binary | Jun 25 2015 | ||||
5274b7d73936 | fabien | Merge branch 'specmicp_bin' of bitbucket.org:specmicp/specmicp into specmicp_bin | Jun 25 2015 | ||||
866f117c00f6 | fabien | Update test input file of specmicp | Jun 25 2015 | ||||
716c76a4f13f | fabien | feature: Add specmicp binary | Jun 25 2015 | ||||
7d9e3901a22c | fabien | Use the new format class info in output. | Jun 25 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