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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.4755753 | DOI Listing |
Publication Analysis
Top Keywords
spontaneous curvature
8
curvature water-hydrophobe
4
water-hydrophobe interface
4
interface temperature-dependent
4
temperature-dependent solvation
4
solvation hydrophobic
4
hydrophobic solutes
4
solutes water
4
water investigated
4
investigated large-scale
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!