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• W1975887419 abstract "The purpose of this paper is to find a method for calculating the free energy and the transport properties of a fluid made up of nonspherical nonpolar molecules in the dense regime. The model potential used was the Gaussian overlap model with constant ε. Our procedure relies on the assumption that at high densities the behavior of a molecular fluid is dominated by the harsh repulsive forces. Hence, the properties of the fluid can be given in terms of an effective hard core fluid. Thus, the free energy was obtained through a variational method with the aid of a nonspherical reference potential. The results were compared with molecular dynamics calculations and with calculations using a perturbation method. These results are in a close agreement with simulation data. In a further level of approximation the transport properties, thermal conductivity and shear viscosity, can be estimated with an extension of the effective-diameter hard-sphere theory. The results of our calculations for transport properties were compared with experimental data, and with calculations using the effective-diameter hard-sphere theory, but with effective diameters coming from perturbation theory. In particular, for the case of shear viscosity the results were excellent. For thermal conductivity the results are not that good, however, the sources of discrepancy are discussed." @default.
• W1975887419 created "2016-06-24" @default.
• W1975887419 creator A5009689071 @default.
• W1975887419 creator A5040527824 @default.
• W1975887419 date "1993-07-15" @default.
• W1975887419 modified "2023-10-01" @default.
• W1975887419 title "Free energy and transport properties of the Gaussian overlap model: Variational approach" @default.
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• W1975887419 doi "https://doi.org/10.1063/1.465374" @default.
• W1975887419 hasPublicationYear "1993" @default.
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