The temperature-dependent solvation of hydrophobic solutes in water is investigated by large-scale molecular dynamics simulations. A simultaneous fit of solvation free energies for spheres and cylinders with radii up to R = 2 nm yields a negative Tolman length on the order of 1 Å at room temperature, equivalent to a spontaneous curvature that favors water droplets over cavities. Pronounced crossover effects of the surface free energy are analyzed in terms of higher-order curvature corrections and water-discreteness effects.
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Sedlmeier et al. (2012) studied this question.
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