ArticleIndustrial & engineering chemistry research2026
Prediction of Phase Equilibria of Polycyclic Aromatic Hydrocarbons in Organic Solvents with the SAFT‑γ Mie Equation of State.
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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Abstract
Polycyclic aromatic hydrocarbons (PAHs) constitute an essential family of compounds for the petroleum and material industries, but also a major cause of environmental pollution and health issues. Finding approaches to mitigate their impact requires a better understanding of their thermophysical properties, which presents a challenge because of their structural complexity and diversity. We use the SAFT-γ Mie group-contribution approach to calculate the properties of PAHs in various organic solvent families, including alkanes, alcohols, ketones, esters, and aromatic compounds. Following recent work [TanB. I., . Energy Fuels2025, 39, 2435-2470], where an aromatic carbon (aC) group was developed, we characterize 33 new group interactions of SAFT-γ Mie using data of PAHs and styrene derivatives. Excellent agreement is found between the calculations and experimental data, including for the solid-liquid equilibria of 193 binary mixtures. The new group interactions can also be used to model pharmaceuticals and agrochemicals.
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