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Transient cavities in liquids and the nature of the hydrophobic effect

Pohorille A.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1680-1690

The size distributions of transient cavities in water and organic liquids, obtained from computer simulation, have provided a new means to analyze the nature of the hydrophobic effect and to evaluate the adequacy of different analytical models of this effect. The poor solubility of non-polar solutes in water is attributed to a low probability of finding in water cavities of atomic and molecular size. It has been shown that water applies more force per unit area of cavity surface than do hydrocarbon liquids. Models that successfully capture the main characteristics of the hydrophobic effect must at least include information about the density and the radial distribution of oxygen atoms in liquid water. One such model, quantitatively accurate for molecular solutes of arbitrary shape, is presented.