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 | ||||
---|---|---|---|---|---|---|---|
c90630f67f84 | georget | clean parameters parsing in single example | Jan 24 2022 | ||||
0a9f9c5ed2d3 | georget | Continue update/fix single model and example | Dec 24 2021 | ||||
3b168a028726 | georget | fix chloride single example | Dec 16 2021 | ||||
25dbc0c4f704 | georget | further improvement examples single.cpp | Dec 14 2021 | ||||
b2c071e32a99 | georget | Add a new simple reactive transport system | Jul 20 2021 | ||||
20ed7ad3d222 | georget | Fix compilation error, gcc 10 | Mar 18 2021 | ||||
8b102abefb55 | georget | WARNING !!! change test so that it passes, must check gibbs energy meaning in db | Feb 20 2019 | ||||
1592b0829d3c | georget | minor: some licence date updates | Feb 20 2019 | ||||
90ccaf2babd5 | georget | specmicp:minor disable solid solution if not solid phases to solve | Feb 20 2019 | ||||
4a35a1990d56 | georget | specmicp:solver add automatic initialization from simplex solver | Feb 20 2019 | ||||
e9102bb3ab1c | georget | common:simplex improve degeneracy/cycling, to improve further | Feb 20 2019 | ||||
58ce56c41f2e | georget | specmicp:solid solution add print/config for solid solutions | Feb 20 2019 | ||||
216e8152182b | georget | database:add simple Gibbs energy of formation | Feb 20 2019 | ||||
1c9a23f4c72c | georget | specmicp_common: add simplex solver | Feb 4 2019 | ||||
edc711bc7dfd | georget | database: add_molar_masses for elements | Jan 28 2019 |
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