A MOLECULAR-DYNAMICS STUDY OF HEAVY-WATER STEAM

The structure of heavy water steam at 580 K and two different densitie s is studied by molecular dynamics simulations using the simple point charge (SPC) potential model. The resulting neutron weighted radial di stribution functions are consistent with recent neutron diffraction me asurements. The characteristics of partial radial distribution functio ns as well as the existence of hydrogen bonds are investigated. Freque ncy bands associated with the bending and stretching vibrations of fle xible SPC molecules are calculated and compared with the experimental infrared data. The influence of hydrogen bonds on these vibrational mo des is discussed.