diff --git a/README.md b/README.md index 4e4ee49..443237b 100644 --- a/README.md +++ b/README.md @@ -1,52 +1,54 @@ 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 : +For a mineral with volume fraction Sm, the equilibrium condition is : - nl >= 0, 1-(IAP/K) >= 0, nl*(1-(IAP/K) = 0 + Sm >= 0, -log(IAPm/K) >= 0, -Sm*log(IAPm/K) = 0 -where IAP is the ion activity product and K the equilibrium constant. +where IAPm 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, ... +- ** reactmicp** : the reactive transport solver - **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. +Examples of use are provided in the examples directory. + 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. - +References : +F. Georget, J. H. Prévost, and R. J. Vanderbei. A speciation solver for cement paste modeling and the semismooth Newton method . Cement and Concrete Research, 68(0):139--147, 2015. [1] Finite-Dimensional Variational Inequalities and Complementarity Problems, Facchinei and Pang, Springer, 2003 -[2] http://www.empa.ch/plugin/template/empa/*/62204/---/l=1 \ No newline at end of file +[2] http://www.empa.ch/plugin/template/empa/*/62204/---/l=1 diff --git a/TODO b/TODO deleted file mode 100644 index ab7c834..0000000 --- a/TODO +++ /dev/null @@ -1,4 +0,0 @@ -- Check a method that does not need to recompute the decomposition as we add a - diagonal contribution - - add more checks on the database -