specmicp/3406a6d82549single
single vs master
| Commit | Author | Details | Committed | ||||
|---|---|---|---|---|---|---|---|
| c90630f67f84 | georget | clean parameters parsing in single example | Jan 24 2022 | ||||
| 0a9f9c5ed2d3 | georget | Continue update/fix single model and example | Dec 24 2021 | ||||
| 3b168a028726 | georget | fix chloride single example | Dec 16 2021 | ||||
| 25dbc0c4f704 | georget | further improvement examples single.cpp | Dec 14 2021 | ||||
| b2c071e32a99 | georget | Add a new simple reactive transport system | Jul 20 2021 | ||||
| 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 |
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