ReactMiCP is a reactive transport simulator for variable porosity problem
SpecMiCP is a speciation solver
Diffusion SpecMiCP / ReactMiCP (adim)
Recent Commits
Recent Commits
| Commit | Author | Details | Committed | ||||
|---|---|---|---|---|---|---|---|
| 49676e6dff97 | fabien | initialize gas fugacity using previous solution | Dec 3 2014 | ||||
| 50ed2ee880c0 | fabien | add tests to test fixed activity/fugacity in AdimensionalSystem | Dec 3 2014 | ||||
| 4492a6f8382a | fabien | solve fix activity/fix fugacity problems | Dec 3 2014 | ||||
| c714d768185e | fabien | add handling of fugacity in AdimensionalSystemSolution | Dec 3 2014 | ||||
| 670db7099f20 | fabien | add member 'gas_label_to_id' in DatabaseModule to retrieve id of a gas | Dec 3 2014 | ||||
| 8524c7fb6b09 | fabien | update tests/adim to handle new BC | Dec 3 2014 | ||||
| 32144b0c32f5 | fabien | Add better handling of boundary conditions, toward the inclusion of fixed… | Dec 3 2014 | ||||
| f5fae35bcbf9 | fabien | More flexible struct to choose equation type for aqueous type in the… | Dec 2 2014 | ||||
| 3cd1304c75d9 | fabien | add non fixed fugacity gas | Dec 2 2014 | ||||
| 56e9b0f63246 | fabien | Add a method to remove all gases in the SelectorDatabase module | Dec 2 2014 | ||||
| 1978388f2d69 | fabien | update tests to use the new Adimensional system options | Dec 2 2014 | ||||
| 0b629aa5b824 | fabien | add AdimensionalSystemOptions, like ReducedSystemOptions | Dec 2 2014 | ||||
| 758ac6e99658 | fabien | update leaching and carbonation example | Dec 2 2014 | ||||
| 7cf040dc468d | fabien | add options for enabling/disabling solution of purely aqueous problem | Dec 2 2014 | ||||
| e8034b61a600 | fabien | update leaching | Dec 1 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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