A molecular dynamics study of heavy water steam

Abstract

The structure of heavy water steam at 580 K and two different densities is studied by molecular dynamics simulations using the simple point charge (SPC) potential model. The resulting neutron weighted radial distribution functions are consistent with recent neutron diffraction measurements. The characteristics of partial radial distribution functions as well as the existence of hydrogen bonds are investigated. Frequency bands associated with the bending and stretching vibrations of flexible SPC molecules are calculated and compared with the experimental infrared data. The influence of hydrogen bonds on these vibrational modes is discussed.