Curve fitting of ternary Redlich-Kister (RK) equation.

@TODO: write a section about Redlich-Kister equation.

ternary-rk-fit depends on lmfit python library. It performs Levenberg-Marquardt curve fitting algorithm and many more - take a look at their site and source code.

In order to install it type:

$ sudo apt-get install python-numpy python-scipy python-matplotlib ipython \
        ipython-notebook python-pandas python-sympy python-nose python-pip
$ sudo pip install lmfit

There is an executable file called ternary-rk-fit that can run the ternary-rk-fit program. To run it specify an input config file:

$ ./ternary-rk-fit <path_to_config_file>

There are 5 samples of how to config ternary-rk-fit:

• config/water_meg.json - calculates Water and MEG binary RK parameters at 298.15 K experimental data using density equation
• config/water_nacl.json - calculates Water and NaCl binary RK parameters at 298.15 K experimental data using density equation
• config/meg_nacl.json - calculates MEG and NaCl RK binary parameters at 298.15 K experimental data using density equation
• config/ternary.json - calculates Water, MEG and NaCl ternary RK parameters at 298.15 K experimental data using density equation
• config/volume_ternary.json - calculates Water, MEG and NaCl ternary RK parameters at 298.15 K experimental data using volume equation

To test one of them do the following:

$ ./ternary-rk-fit config/water_meg.json

In the above example, all output written to stdout will be write to config/water_meg.out file simultaneously.

To improve fitting algorithm output a verbose flag can be used:

$ ./ternary-rk-fit --verbose config/water_meg.json

or

$ ./ternary-rk-fit -v config/water_meg.json

• Osvaldo Chiavone Filho (osvaldo@eq.ufrn.br) - site
• Ruben O. Chiavone (rubenochiavone@gmail.com) - GitHub

Enjoy!