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- W2055401543 abstract "The paper presents calculations of the properties of binary mixtures of hard spheres and directionally associating hard spheres, a simple model for mixtures of nonpolar molecules with water that was developed by Nezbeda and his coworkers. Extensive results from Monte Carlo simulations in the isobaric, isothermal ensemble are presented for the density, configurational energy and chemical potentials in the mixtures for fluid states over a range of temperatures, pressures and compositions. A species exchange technique is used to compute the chemical potential difference between components in the mixtures. The results obtained are compared with the predictions of first-order thermodynamic perturbation theory (TPT). It is found that this theory provides an accurate picture of the system over most of the conditions considered. Calculations are also made of vapour–liquid coexistence for the model using TPT and calculations of solid–fluid coexistence for the model using TPT and existing results for the free energy of the pure component solids. It is found that the vapour–liquid coexistence for the model is pre-empted by the solid–fluid coexistence, as had previously been found for the pure component directionally associating hard sphere system." @default.
- W2055401543 created "2016-06-24" @default.
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- W2055401543 date "2004-10-10" @default.
- W2055401543 modified "2023-09-27" @default.
- W2055401543 title "Studies of a primitive model of mixtures of nonpolar molecules with water" @default.
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- W2055401543 doi "https://doi.org/10.1080/00268970412331292803" @default.
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