ReactMiCP is a reactive transport simulator for variable porosity problem
SpecMiCP is a speciation solver
Diffusion SpecMiCP / ReactMiCP (fixpoint)
Recent Commits
Recent Commits
| Commit | Author | Details | Committed | ||||
|---|---|---|---|---|---|---|---|
| b9a808db21fb | fabien | Remove the one step reactive transport system - don't work, don't compile | Jan 16 2015 | ||||
| 4bf2553e54f6 | fabien | Improve/clean cmakelist, list requirements/options in INSTALL | Jan 16 2015 | ||||
| f22e7d5e8694 | fabien | Improve leaching example for the new reactive transport solver | Jan 16 2015 | ||||
| 9fc5d580b72b | fabien | Do not update variables if EquilibriumSolver has not converged | Jan 16 2015 | ||||
| c99feaa01903 | fabien | Prepare AdimensionalSystem environment for kinetics | Jan 15 2015 | ||||
| c4a87185190b | fabien | add member function in database::Database to keep only certain minerals (given… | Jan 15 2015 | ||||
| a3c945176de8 | fabien | Restart values for the concentration in AdimensionalSystem is now an… | Jan 15 2015 | ||||
| 7237ac8fa937 | fabien | add Leaching example for the new system/reactive transport solver | Jan 14 2015 | ||||
| d4ae324ea89d | fabien | Improvements/bug correction in the saturated react system | Jan 14 2015 | ||||
| cd1fb73b0dac | fabien | add test equilibrium stagger in the git history / small correction in… | Jan 14 2015 | ||||
| 26ecea65a83b | fabien | Add AdimensionalSystemSolutionModificator, to modify (scaling, removing solid… | Jan 14 2015 | ||||
| a3c35a95c9f4 | fabien | add test for the equilibrium stagger in saturated_react | Jan 12 2015 | ||||
| 0bedb6497e35 | fabien | add more test for saturated_react system, correct bugs | Jan 12 2015 | ||||
| 2408f52593d3 | fabien | add some tests for the saturated_react systems, more to come | Jan 12 2015 | ||||
| 1d57790e5b76 | fabien | Minor\ corrections in SaturatedReact systems | Jan 12 2015 |
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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