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Using Expanded Wang-Landau simulations, we calculate the ideality contours for 3 molecular fluids (SF6, CO2 and H2O). We analyze how the increase in polarity, and thus, in the strength of the intermolecular interactions, impacts the contours and thermodynamic regularities. This effect results in the increase in the Boyle and H parameters, that underlie the Zeno line and the curve of ideal enthalpy...
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies for Ar,CO2 and H2O. We then parametrize a coarse-grained free energy function of the density order parameter and assess the performance of this free energy function...
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