1 research outputs found
Temperature-Dependent Hydrophobic Crossover Length Scale and Water Tetrahedral Order
Experimental Raman
multivariate curve resolution and molecular
dynamics simulations are performed to demonstrate that the vibrational
frequency and tetrahedrality of water molecules in the hydration-shells
of short-chain alcohols differ from those of pure water and undergo
a crossover above 100 °C (at 30 MPa) to a structure that is less
tetrahedral than pure water. Our results demonstrate that the associated
crossover length scale decreases with increasing temperature, suggesting
that there is a fundamental connection between the spectroscopically
observed crossover and that predicted to take place around idealized
purely repulsive solutes dissolved in water, although the water structure
changes in the hydration-shells of alcohols are far smaller than those
associated with an idealized “dewetting” transition