Structural and spectroscopic properties of water around small hydrophobic solutes.

ABSTRACT: We investigated the structural, dynamical and spectroscopic properties of water molecules around a solvated methane by means of Car-Parrinello molecular dynamics simulations. Despite their mobility, in the first shell, water molecules are dynamically displaced in a clathrate-like cage around the hydrophobic solute. No significant differences in water geometrical parameters, in molecular dipole moments or in hydrogen bonding properties, are observed between in-shell and out-shell molecules, indicating that liquid water can accommodate a small hydrophobic solute without altering its structural properties. The calculated contribution of the first-shell water molecules to the infrared spectra does not show significant differences with respect the bulk signal once the effects of the missing pol

SUBMITTER: Montagna M 

PROVIDER: S-EPMC3789940 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature