title: The spontaneous curvature of the water-hydrophobe interface.
abstract: 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.
authors.affiliation: Physik Department, Technische Universität München, 85748 Garching, Germany.
authors.forename: Felix
authors.initials: F
authors.lastname: Sedlmeier
authors.forename: Roland R
authors.initials: RR
authors.lastname: Netz
mesh_terms: D057927:Hydrophobic and Hydrophilic Interactions; D056004:Molecular Dynamics Simulation; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water