Molecular dynamics simulation of metastable ices IV and XII

The method of molecular dynamics with the use of Poltev-Malenkov potential is applied to simulate crystalline ices IV and XII, which do not have the regions of stability in the phase diagrams of H₂O and D₂O ices. Ice IV appears to undergo a partial destruction, whereas the ice XII structure is retained during the simulation. For different crystal types of water molecules in considered ices the mean square displacement of the center of mass of a water molecule with time is calculated together with the density of states of translational and librational vibrations.