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Kirkwood-Buff integrals for hard-core Yukawa fluids

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Abstract.

The Kirkwood-Buff (KB) theory of solution is employed to investigate several macroscopic properties of the one-component hard-core Yukawa (HCY) fluid, where the key physical quantities are the KB integrals (KBIs). For both repulsive and attractive HCY fluids, the radial distribution functions are calculated by using the classical density functional theory, and then the corresponding KBIs are carried out. Since the local structure and global properties of a fluid can be related by KBI, we presented the isothermal compressibility and the derivative of the chemical potential with respect to bulk density for both repulsive and attractive HCY fluids. It is found that a transition of the affinity of particles in an attractive HCY fluid exists. The corresponding phase diagrams on the affinity are illustrated, which consist of repulsive and attractive regions with the boundary line of KBIs being zero. These results show that the aggregated structure of a HCY fluid can be effectively regulated by the screening parameter, bulk density and interaction energy, while KBIs can provide a quantitative reliable description on the properties of HCY fluids.

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Authors and Affiliations

  1. College of Chemistry and Environmental Science, Hebei University, 071002, Baoding, China

    Han-Fei Chen, Jiang-Tao Li, Fang Gu & Hai-Jun Wang

  2. Chemical Biology Key Laboratory of Hebei Province, Hebei University, 071002, Baoding, China

    Hai-Jun Wang

  3. Key Laboratory of Medicinal Chemistry and Molecular Diagnosis, Ministry of Education, Hebei University, 071002, Baoding, China

    Hai-Jun Wang

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  1. Han-Fei Chen
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  2. Jiang-Tao Li
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Correspondence to Hai-Jun Wang.

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Chen, HF., Li, JT., Gu, F. et al. Kirkwood-Buff integrals for hard-core Yukawa fluids. Eur. Phys. J. E 40, 93 (2017). https://doi.org/10.1140/epje/i2017-11585-5

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