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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9a4089e18a62 | fabien | add some simple tests for AdimKinetics, will add more in the future | Feb 11 2015 | ||||
8c94dee2ed89 | fabien | add a AdimensionalSolver examples / with kinetics | Feb 11 2015 | ||||
965036a9c569 | fabien | Add the database for the MoMas benchmark, maybe use for other test too | Feb 11 2015 | ||||
5b397acac2a4 | fabien | No Ca/Al/SO2 at the boundary, seems to work much better | Feb 11 2015 | ||||
f683d9d25c24 | fabien | reduce maximum step lenght in adim tests/to match others, remove a cycling… | Feb 11 2015 | ||||
26182c883bf1 | fabien | improve AdimKinetic(Euler)Solver, choose DormandPrince as the ODE integrator | Feb 11 2015 | ||||
8ec8f50ef0fa | fabien | small corrections for the adimensional system with the new sorbed species | Feb 10 2015 | ||||
7ac65cc8ee32 | fabien | modification in units::convert_pressure to avoir compiler warning | Feb 10 2015 | ||||
1af9208c7a4c | fabien | add support for sorbed species in AdmiensionalSystem | Feb 10 2015 | ||||
513ba6bd0ef3 | fabien | correct jacobian for the water equation in AdimensionalSystem, fixes issue #25 | Feb 10 2015 | ||||
298190351669 | fabien | add support for sorped species in the database | Feb 10 2015 | ||||
9290bd437d11 | fabien | small enhancements of specmicp | Feb 10 2015 | ||||
835f7071e071 | fabien | add a boolean to check that the solution has been initialized | Feb 10 2015 | ||||
c0917faf9b6a | fabien | allow custom initialisation | Feb 10 2015 | ||||
a388607362fe | fabien | add kinetics solver for the AdimensionalSystem (issue #15), TO TEST | Feb 10 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 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.
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 tests. In particular, files in tests/specmicps/ show some reaction paths modeling and a kinetic example.
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