ReactMiCP is a reactive transport simulator for variable porosity problem
SpecMiCP is a speciation solver
Diffusion SpecMiCP / ReactMiCP (gasphase)
Recent Commits
Recent Commits
| Commit | Author | Details | Committed | ||||
|---|---|---|---|---|---|---|---|
| 881a9cd5b582 | georget | correct wrong activity coefficients in solution when ther is inactive components | Jun 19 2014 | ||||
| e4061f7461ed | georget | Use 'full' warmstart to improve computation | Jun 18 2014 | ||||
| 54afcac13afc | georget | Make sure that the activity coefficients are computed correctly - They are not ! | Jun 18 2014 | ||||
| 9320d65b0bd7 | georget | start implementing the fixed volume problem | Jun 17 2014 | ||||
| 191e81a7b47a | georget | separate common laws, constant and unit conversion in their own files | Jun 17 2014 | ||||
| 4d7d50dc1a4f | georget | add some constants and trivial laws | Jun 17 2014 | ||||
| 392b50f45f16 | georget | start support of gas phase in database | Jun 16 2014 | ||||
| 2fba35c488d9 | georget | correct initialization of eigen solver - valgrind output is now ok | Jun 16 2014 | ||||
| 589209012905 | georget | README.md edited online with Bitbucket | Jun 5 2014 | ||||
| f56e766e76f1 | georget | README.md edited online with Bitbucket | Jun 5 2014 | ||||
| f5ff5181ce69 | georget | add source file for data_container... | Jun 5 2014 | ||||
| 0c3c7d5946e5 | georget | add readme.md | Jun 5 2014 | ||||
| b53f240bd6a4 | georget | everything compiles and run | Jun 5 2014 | ||||
| 9bb9fb95bbcf | georget | add support for molar volume of minerals | Jun 5 2014 | ||||
| bfff495f16bd | georget | add support for molar mass | Jun 5 2014 |
README.md
README.md
SpecMiCP
Overview
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 number of moles "nl", the equilibrium condition is :
nl >= 0, 1-(IAP/K) >= 0, nl*(1-(IAP/K) = 0
where IAP is the ion activity product and K the equilibrium constant. This condition is reformulated using [C-function][1] and the system is solved using a semismooth method.
Modules
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 :
- database : manage the database, parse it from a file, swap the basis, select the correct species, ...
- micpsolver : Solve a Mixed Complementarity problem
- odeint : integration methods for the solving ordinary differential equations (for problem involving kinetics for example)
- specmicp : *core* of the library, set the system, solve it, solve a reaction path model, ...
- data : contains two example of database in JSON format. 'specmicp_database.js' is just an example, mainly for the tests. 'cemdata_specmicp.js' is a partial translation of the [CEMDATA07][2] database.
The micpsolver and odeint modules can be use independantly.
Examples of use are provided in the tests. In particular, files in tests/specmicps/ show some reaction paths modeling and a kinetic example.
About
SpecMiCP is developped by F. Georget (fabieng aT princeton DoT edu). It is part of my PhD 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.
[1] Finite-Dimensional Variational Inequalities and Complementarity Problems, Facchinei and Pang, Springer, 2003
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