Unveiling the Constraints of COSMO-SAC for PEG-Water Liquid-Liquid Equilibrium Prediction.

Edgar T de Souza, Murilo L Alcantara, Paula Bettio Staudt, João A P Coutinho, Rafael de P Soares

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Article in Industrial & engineering chemistry research, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Edgar T de SouzaVirtual Laboratory for Properties Prediction (LVPP), Chemical Engineering Department, Federal University of Rio Grande do Sul, Rua Ramiro Barcelos, 2777, Porto Alegre, Rio Grande do Sul CEP 90035-007, Brazil.ORCID https://orcid.org/0000-0003-4411-8046

Murilo L AlcantaraCICECO - Aveiro Institute of Materials, Chemistry Department, University of Aveiro, Aveiro 3810-193, Portugal.ORCID https://orcid.org/0000-0002-4312-1836

Paula Bettio StaudtVirtual Laboratory for Properties Prediction (LVPP), Chemical Engineering Department, Federal University of Rio Grande do Sul, Rua Ramiro Barcelos, 2777, Porto Alegre, Rio Grande do Sul CEP 90035-007, Brazil.ORCID https://orcid.org/0000-0002-5204-3980

João A P CoutinhoCICECO - Aveiro Institute of Materials, Chemistry Department, University of Aveiro, Aveiro 3810-193, Portugal.ORCID https://orcid.org/0000-0002-3841-743X

Rafael de P SoaresVirtual Laboratory for Properties Prediction (LVPP), Chemical Engineering Department, Federal University of Rio Grande do Sul, Rua Ramiro Barcelos, 2777, Porto Alegre, Rio Grande do Sul CEP 90035-007, Brazil.ORCID https://orcid.org/0000-0002-0636-1363

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6 · The paper itself

Abstract

This work studies the constraints of the COSMO-SAC model for predicting the liquid-liquid equilibrium (LLE) of polyethylene glycol (PEG) and water mixtures. The research extends the COSMO-SAC methodology to include polymer end groups in the σ-profile construction and employs a global optimization approach for LLE prediction across the entire composition range. The influence of various parameters, including end groups, hydrogen bond energies, and volume effects, on the LLE prediction is analyzed. The results indicate that while the COSMO-SAC model can qualitatively predict the phase behavior of PEG-water systems, including, for the first time, the closed-loop diagram, significant deviations from experimental data are observed for the LCST. The results obtained suggest that further improvements are required in both the combinatorial and residual terms to enhance the predictive accuracy of COSMO-SAC for complex polymer-solvent systems.

Identifiers

PMID42205991

DOI10.1021/acs.iecr.5c04482

PMCPMC13206633

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