The hydrophobic hydration of oxygen: A Monte Carlo investigation

A simulation of a dilute solution of O-2 in water under standard conditions was performed with the Monte Carlo technique. In line with previous simulations of apolar solutes in water, our results predict a clathrate like structure of the water molecules around the solute. In the first solvation shell, formed by 17 water units, the molecules are tangentially arranged around the solute, causing a local distortion of the three-dimensional hydrogen bond network typical of water. This distortion is compensated by stronger interactions among the water molecules within the hydration shell.