README.md

This repository hosts the code corresponding to the research presented in the paper: MELO et al. (2023) - Liquid–Liquid Equilibrium in Xylene Solubles (XS) Analysis of Polypropylene. The study employs a multicomponent Flory-Huggins model to elucidate the liquid–liquid equilibrium phenomenon within mixtures of polypropylene and xylene, focusing on the well-established xylene solubles (XS) test.

Repository Structure

The majority of the code in this repository is written in Python:

• The PolyLLE class encompasses generic methods for:
  • Computing phase equilibrium compositions.
  • Estimating the Flory-Huggins parameter based on experimental data.
  • Plotting both experimental and calculated molecular weight distributions.
• The Tompa class, inheriting from PolyLLE, specifically implements the thermodynamic model described by HEIDEMANN et al. (2006) and originally proposed by TOMPA (1950).
• The Kamide class, also inheriting from PolyLLE, specifically implements the thermodynamic model outlined by KAMIDE and DOBASHI (2000).
• The Jupyter notebooks generate results as presented in MELO et al. (2023). These notebooks effectively utilize the aforementioned classes to perform a test flash calculation and compute Flory-Huggins parameters from actual experimental data.

Moreover, the Matlab directory houses legacy code from our original implementation of the solution to this problem, as detailed in MELO (2014) (my MSc dissertation in Portuguese).

Citing

If this code has helped you in your research, consider citing:

@article{melo_liquidliquid_2023,
	title = {Liquid–{Liquid} {Equilibrium} in {Xylene} {Solubles} ({XS}) {Analysis} of {Polypropylene}},
	volume = {17},
	issn = {1862-832X, 1862-8338},
	url = {https://onlinelibrary.wiley.com/doi/10.1002/mren.202300029},
	doi = {10.1002/mren.202300029},
	number = {6},
	journal = {Macromolecular Reaction Engineering},
	author = {Melo, Afrânio and Pessoa, Fernando L. P. and Pinto, José Carlos},
	month = dec,
	year = {2023},
	pages = {2300029},
}