CASpy-ReactionEquilibria 0.1.6

CASpy package to solve reaction equilibria

CASpy (Chemical Absorption Solver for Python)

For detailed information on the package and an example input file, please refer to: H. Mert Polat, Frederick de Meyer, Celine Houriez, Othonas A. Moultos and Thijs J.H. Vlugt Solving Chemical Absorption Equilibria Using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software, Journal of Chemical Theory and Computation, 2023

This package computes the speciation (and the absorption isotherm of the gaseous species) in a gas-liquid absorptive reaction system given the reaction stoichiometry, equilibrium constants of the reactions and/or the chemical potentials of the species. An example input file can be found at: The supporting information of Solving Chemical Absorption Equilibria Using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software, Journal of Chemical Theory and Computation, 2023

How to use:

Install the package using the command:

pip install CASpy-ReactionEquilibria

Go to the directory that contains your input file using:

cd /path/to/your/input/file

Open a python instance on terminal:

python

Import the functions used in the library using:

from CASpy_ReactionEquilibria import caspy

Execute the code with your input file:

caspy.main("name_of_your_input_file")

The results are printed to a file called "caspy_output.log".