Prediction of critical properties for Naphthacene, Triphenylene and Chrysene by Wang–Landau simulations

Polycyclic aromatic hydrocarbons (PAHs) are potent atmospheric pollutants. There is however a lack of experimental data on the thermodynamic properties of those systems. In this work, we determine the vapor–liquid equilibria for a series of PAHs with 4 fused rings using Wang–Landau simulations in the isobaric-isothermal ensemble. From the simulation results we are able to predict the critical properties for Naphthacene (Tc = 1041 K, ρc = 0.337 g/cm3 and Pc = 36.75 bar), Triphenylene (Tc = 1083 K, ρc = 0.348 g/cm3 and Pc = 45.04 bar) and Chrysene (Tc = 1054 K, ρc = 0.342 g/cm3 and Pc = 39.93 bar). The simulation results are in good agreement with correlations data for the critical point as well as with experimental data for the boiling point.

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► Vapor–liquid equilibria of polycyclic aromatic hydrocarbons.
► Hybrid Monte Carlo Wang–Landau simulations in the isothermal-isobaric ensemble.
► Prediction of the critical properties of Naphthacene, Triphenylene and Chrysene.