Prediction of Phase Equilibria of Polycyclic Aromatic Hydrocarbons in Organic Solvents with the SAFT-γ Mie Equation of State

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 [Tan, B. I.; et al.. 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.