Hydration for a series of hydrocarbons.

ABSTRACT

The hydrophobic hydration in a series of hydrocarbons is probed by using molecular dynamics simulations. The solutes considered range from methane to octane. Examination of the shapes of the hydration shell suggests that there is no single stable structure surrounding these solutes. The structure of the water molecules around the solute is not significantly perturbed, even for octane, and the hydrogen bond network is essentially preserved. The solutes are accommodated in the voids of the tetrahedral network of water in such a way as to leave the local environment almost intact. The hydrophobic hydration arises primarily because of the plasticity of the hydrogen bond network. Even for octane we find very little evidence for water-mediated interactions between nonbonded carbon atoms, leading us to suggest that the transition to globular conformations can only occur for very long, linear hydrocarbon chains.