THE HYDROPHOBIC HYDRATION OF OXYGEN - A MONTE-CARLO INVESTIGATION

A simulation of a dilute solution of O-2 in water under standard condi tions was performed with the Monte Carlo technique. In line with previ ous simulations of apolar solutes in water, our results predict a clat hrate like structure of the water molecules around the solute. In the first solvation shell, formed by 17 water units, the molecules are tan gentially arranged around the solute, causing a local distortion of th e three-dimensional hydrogen bond network typical of water. This disto rtion is compensated by stronger interactions among the water molecule s within the hydration shell.