論文

査読有り 最終著者 責任著者
2022年6月14日

Osmotic second virial coefficients for hydrophobic interactions as a function of solute size

The Journal of Chemical Physics
  • Hidefumi Naito
  • ,
  • Ryuichi Okamoto
  • ,
  • Tomonari Sumi
  • ,
  • Kenichiro Koga

156
22
開始ページ
221104
終了ページ
221104
記述言語
掲載種別
研究論文(学術雑誌)
DOI
10.1063/5.0097547
出版者・発行元
AIP Publishing

To gain quantitative insight into how the overall strength of the hydrophobic interaction varies with the molecular size, we calculate osmotic second virial coefficients B for hydrophobic spherical molecules of different diameters σ in water based on molecular simulation with corrections to the finite-size and finite-concentration effects. It is shown that B (<0) changes by two orders of magnitude greater as σ increases twofold and its solute-size dependence is best fit by a power law B ∝ σ α with the exponent α ≃ 6, which contrasts with the cubic power law that the second virial coefficients of gases obey. It is also found that values of B for the solutes in a nonpolar solvent are positive but they obey the same power law as in water. A thermodynamic identity for B derived earlier [K. Koga, V. Holten, and B. Widom, J. Phys. Chem. B 119, 13391 (2015)] indicates that if B is asymptotically proportional to a power of σ, the exponent α must be equal to or greater than 6.

リンク情報
DOI
https://doi.org/10.1063/5.0097547
URL
https://aip.scitation.org/doi/pdf/10.1063/5.0097547
ID情報
  • DOI : 10.1063/5.0097547
  • ISSN : 0021-9606
  • eISSN : 1089-7690

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