GNNePCSAFT Project
Project focused in the use of graph neural networks to estimate the pure-component parameters of the Equation of State ePC-SAFT.
The motivation of this work is to be able to use a robust Equation of State, ePC-SAFT, without prior need of experimental data. Equations of State are important to calculate thermodynamic properties, and are pre-requisite in process simulators.
Currently, the model takes in account only the hard-chain, dispersive and assoc terms of ePC-SAFT. Future work on polar and ionic terms are being studied.
Code is being developed mainly in Pytorch (PYG).
You can find the model deployed at GNNePCSAFT Webapp.
A CLI to use the model can be found at GNNePCSAFT CLI and installed with pipx:
pipx install gnnepcsaftcli
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