Abstract
The KLRR perturbation theory has been initially proposed by Kang et al. in order to compute the equation of state (EOS) of a fluid of soft spheres represented by an EXP-6 potential. Victorov and Gubin have recently improved this method and they showed that, compared to other theories (namely HMSA/C and MCRSR), this improved KLRR theory turns out to be more accurate. In the first part of this paper, the comparison is extended to a larger range of temperature and stiffness of potential. Then, in order to use such a perturbation theory in a thermochemical code, the treatment of mixtures has to be handled since the KLRR method is expressed for a pure fluid. Usually, the Van-der-Waals one fluid mixing rule (VdW-1f) is employed. It consists in averaging the mixture by an effective fluid. We also intend here to re-evaluate this well-known and largely used model.
Highlights
In the fiel of detonation science, shock physics or geophysics, there is a need for accurate high pressure equations of state for fluids
Concerning the potential models, it has quickly appeared that the exponential-6 potential (EXP-6) is well suited for high pressure regimes thanks to its stiffness at short distance
Victorov and Gubin [7] have improved the KLRR method. They showed that the accuracy of their new equation of state (EOS) exceeds that of the MCRSR and HMSA/Monte Carlo data (MC) ones when compared to Monte Carlo simulation data of Fried and Howard [6]
Summary
In the fiel of detonation science, shock physics or geophysics, there is a need for accurate high pressure equations of state for fluids (pure or mixtures) To this end, different potential models and computational methods have been evaluated. Different theories have been proposed and give accurate results when compared to reference Monte Carlo simulation data. Fried and Howard [6] obtained very accurate results by adding a correcting term to the HMSA integral equation in order to fit the Monte Carlo simulation data. Victorov and Gubin [7] have improved the KLRR method They showed that the accuracy of their new EOS exceeds that of the MCRSR and HMSA/MC ones when compared to Monte Carlo simulation data of Fried and Howard [6]. The aim is to create a reference database that can be used to quantify the accuracy of any new perturbation theory or any new integral equation or even as a part of a fully Monte Carlo EOS (expressed by means of Chebyshev coefficients)
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