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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...
Because of the large temperatures and pressures involved, the experimental determination of the vapor–liquid equilibria and of the critical properties of metals is fraught with difficulties. We show in this work how we determine these properties for a metal using hybrid Monte Carlo Wang–Landau simulations in the isothermal–isobaric ensemble on the example of copper. We use a many-body potential, known...
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