TY - JOUR

T1 - Effects of the solvation structure on diffusion of a large particle in a binary mixture studied by perturbation theory

AU - Nakamura, Y.

AU - Yoshimori, A.

AU - Akiyama, R.

N1 - Funding Information:
We thank Professor Masahiro Kinoshita of Kyoto University for the software program used in the numerical preparation to obtain the radial distribution functions. Y. N. thanks the Japan Society for the Promotion of Science for a Research Fellowship (No. 25-4159). This work was supported by Grants-in-Aid for Innovative Scientific Research Areas ( 20118007 ) and for Scientific Research C ( 25400428 ) from the Ministry of Education, Culture, Sports, Science, and Technology of Japan.
Publisher Copyright:
© 2014 Elsevier BV. All rights reserved.

PY - 2014/12

Y1 - 2014/12

N2 - We study the effects of the solvation structure on the diffusion of a large particle in a binary mixture. Using our recently developed perturbation theory, we calculate the diffusion coefficient of a large hard-sphere solute particle immersed in a binary solvent mixture of hard spheres with two different sizes. The calculation results show that the Stokes-Einstein (SE) relation breaks down in the hard-sphere system. When the size ratio of binary solvent spheres is three or more, the deviation from the SE relation increases with the packing fraction of larger solvent spheres. In contrast, at the size ratio of two, the diffusion coefficient approaches the value predicted by the SE relation as larger solvent spheres are added. We show that the large deviation from the SE relation is caused by the high density of larger solvent spheres around the solute sphere.

AB - We study the effects of the solvation structure on the diffusion of a large particle in a binary mixture. Using our recently developed perturbation theory, we calculate the diffusion coefficient of a large hard-sphere solute particle immersed in a binary solvent mixture of hard spheres with two different sizes. The calculation results show that the Stokes-Einstein (SE) relation breaks down in the hard-sphere system. When the size ratio of binary solvent spheres is three or more, the deviation from the SE relation increases with the packing fraction of larger solvent spheres. In contrast, at the size ratio of two, the diffusion coefficient approaches the value predicted by the SE relation as larger solvent spheres are added. We show that the large deviation from the SE relation is caused by the high density of larger solvent spheres around the solute sphere.

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U2 - 10.1016/j.molliq.2014.06.021

DO - 10.1016/j.molliq.2014.06.021

M3 - Article

AN - SCOPUS:84915819762

SN - 0167-7322

VL - 200

SP - 85

EP - 88

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

IS - PA

ER -