Title: MOLECULAR DYNAMICS SIMULATIONS OF SUPERCRITICAL AMMONIA AND METAL-AMMONIA SOLUTIONS
Author(s): S.Hannongbua (Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand), M.Kiselev (Institute of Solution Chemistry, Russian Academy of Sciences, 153045 Ivanovo, Russia), K.Heinzinger (Max-Planck-Institut fur Chemie (Otto-Hahn-Institut), D-55020 Mainz, Germany)

The results of Molecular Dynamics simulations of supercritical ammonia are reported for the first time. Qualitative agreement is found with neutron diffraction studies, the only experimental evidence on the structure of supercritical ammonia, so far. Based on the experiences with aqueous electrolyte solutions, it is discussed how the potentials describing ion-ammonia interactions in dilute and concentrated metal-ammonia solutions at subcritical conditions have to be modified for supercritical simulations.

Comments: Figs. 4, Refs. 26, Tabs. 1.