DOI: 10.1063/1.452188. Integral equation and Monte Carlo study on hydrophobic effects: Size dependence of apolar solutes on solute–solute interactions and structures of water

Integral equation and Monte Carlo study on hydrophobic effects: Size dependence of apolar solutes on solute–solute interactions and structures of water

10.1063/1.452188

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Hydrophobic effects for various solute sizes have been investigated by the RISM equation and Monte Carlo simulation. It is shown that the association of solute molecules is enhanced by the hydrogen bonds among water molecules. The degree of association depends on the solute size. For a large apolar solute, the structure of water is enhanced, resulting in the exothermic hydration and the negative entropy change in hydration. For a solute comparable with the water size, the hydrogen bonds among water molecules are strengthened but the net hydrogen bonds number does not increase. These results are also confirmed by the analysis of the geometric patterns formed by the hydrogen bond network. It is shown that the ordered structure of water in the solution of the large solutes gives rise to the larger enthalpy of the hydration, and thus they are more soluble in water than the smaller solutes.

Bibliography

Tanaka, H. (1987). Integral equation and Monte Carlo study on hydrophobic effects: Size dependence of apolar solutes on soluteâsolute interactions and structures of water. The Journal of Chemical Physics, 86(3), 1512â1520.

Authors 1

Hideki Tanaka (first)

References 29 Referenced 42

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Dates

Type	When
Created	23 years ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:31 a.m.)
Indexed	2 weeks ago (Aug. 7, 2025, 4:45 p.m.)
Issued	38 years, 6 months ago (Feb. 1, 1987)
Published	38 years, 6 months ago (Feb. 1, 1987)
Published Print	38 years, 6 months ago (Feb. 1, 1987)

Funders 0

None

BibTeX

@article{Tanaka_1987, title={Integral equation and Monte Carlo study on hydrophobic effects: Size dependence of apolar solutes on solute–solute interactions and structures of water}, volume={86}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.452188}, DOI={10.1063/1.452188}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Tanaka, Hideki}, year={1987}, month=feb, pages={1512–1520} }

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