Structural Analysis of Molten NaNO3 by Molecular Dynamics Simulation

S Tahara and H Toyama and H Shimakura and T Fukami, 16TH INTERNATIONAL CONFERENCE ON LIQUID AND AMORPHOUS METALS (LAM-16), 151, 01004 (2017).

DOI: 10.1051/epjconf/201715101004

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.

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