Details
- Tag
- 0.0.2
Commit | Author | Details | Committed | ||||
---|---|---|---|---|---|---|---|
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 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