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- W2799089969 abstract "A detailed comparison between the Boublik--Mansoori--Carnahan--Starling--Leland (BMCSL)equation of state of hard-sphere mixtures is made with Molecular Dynamics (MD) simulations of the same compositions. The Lab'ik and Smith simulation technique [Mol. Simul. textbf{12}, 23 (1994)] was used to implement the Widom particle insertion method to calculate the excess chemical potential, $beta mu_0^text{ex}$, of a test particle of variable diameter, $sigma_0$, immersed in a hard-sphere fluid mixture with different compositions and values of the packing fraction, $eta$. Use is made of the fact that the only polynomial representation of $beta mu_0^text{ex}$ which is consistent with the limits $sigma_0to 0$ and $sigma_0toinfty$ has to be of cubic form, emph{i.e.}, $c_0(eta)+overline{c}_1(eta)sigma_0/M_{1}+overline{c}_2(eta)(sigma_0/M_{1})^2+ overline{c}_3(eta)(sigma_0/M_{1})^3$, where $M_{1}$ is the first moment of the distribution. The first two coefficients, $c_0(eta)$ and $overline{c}_1(eta)$, are known analytically, while $overline{c}_2(eta)$ and $overline{c}_3(eta)$ were obtained by fitting the MD data to this expression. This in turn provides a method to determine the excess free energy per particle, $beta a^text{ex}$, in terms of $overline{c}_2$, $overline{c}_3$, and the compressibility factor, $Z$. Very good agreement between the BMCSL formulas and the MD data is found for $beta mu^text{ex}_0$, $Z$, and $beta a^text{ex}$ for binary mixtures and continuous particle size distributions with the top-hat analytic form. However, the BMCSL theory typically slightly underestimates the simulation values, especially for $Z$, differences which the Boubl'ik--Carnahan--Starling--Kolafa formulas and an interpolation between two Percus--Yevick routes capture well in different ranges of the system parameter space." @default.
- W2799089969 created "2018-05-07" @default.
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- W2799089969 date "2018-04-28" @default.
- W2799089969 modified "2023-09-27" @default.
- W2799089969 title "Chemical potential of a test hard sphere of variable size and free energy in hard-sphere fluid mixtures" @default.
- W2799089969 hasPublicationYear "2018" @default.
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