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- W3197884212 abstract "Perturbation theory has been the center of the development of the new generation of equations of state. First- and second-order perturbation theories are very common, but require approximations for obtaining an analytical form. Recently, a new equation of state has been proposed in which the reference fluid is based on the hard Gaussian overlap approach, and the perturbed potential is defined as a spherically symmetric square well. In such an approach, the first- and second-order coefficients were considered the same as the ones applied for a system in which the reference term is spherical. Using Monte Carlo simulations, we investigated the validity of such an approximation by calculating the first- and second-order coefficients of the high-temperature expansion series of the Helmholtz free energy. With our findings, this approximation seems to be quite reasonable for a certain range of anisotropies. We also present a calculation of the perturbed molar Helmholtz free energy using Monte Carlo simulations, which could in principle be used for improving the equation of state." @default.
- W3197884212 created "2021-09-13" @default.
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- W3197884212 date "2021-12-01" @default.
- W3197884212 modified "2023-10-01" @default.
- W3197884212 title "Thermodynamic perturbation theory coefficients for ellipsoidal molecules" @default.
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- W3197884212 doi "https://doi.org/10.1016/j.fluid.2021.113209" @default.
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