binfit

The python code for fitting interaction parameters for binary mixtures

From the paper: IH Bell, EW Lemmon, "Automatic Fitting of Binary Interaction Parameters for Multi-fluid Helmholtz-Energy-Explicit Mixture Models", Journal of Chemical & Engineering Data 61 (11), 3752-3760, http://dx.doi.org/10.1021/acs.jced.6b00257 . If you use this code, please cite that paper.

Getting Started

You will need some dependencies, most of which can be handled with the Anaconda package installer (https://www.continuum.io/downloads)

1. NIST REFPROP (install as usual)
2. Some other python packages (see below)

Using the conda package manager, you can create a self-contained environment and populate it with the things you need and run the default fit. An environment.yml file has been provided which fully specifies the dependencies.

Use (recommended):

conda env create -f environment.yml
conda activate bfit
python binary_fitter.py

And if you are done with the environment, you can do:

conda env remove -y -n bfit

Or the more manual variant

> conda create -n py3 python==3.5 pandas numpy scipy
> conda activate py3
> pip install deap CoolProp openpyxl ctREFPROP
> python binary_fitter.py