Structural Analysis of Molten NaNO3 by Molecular Dynamics Simulation

Abstract

MD simulation for molten NaNO3 has been performed by using the Born-Mayer-Huggins-type potentials. The new structural features of molten NaNO3 are investigated by several analytical methods. The coordination-number and bond-angle distributions are similar to those of simple molten salts such as NaCl except for the variation caused by the different size of the anion and cation. Na+ ions are attracted toward O− ions, and get separated from N+ ions by Coulomb interactions. The distribution of the dihedral angle between NO3 − plannar ionic molecules has also been investigated.