| Issue |
EPJ Web Conf.
Volume 151, 2017
16th International Conference on Liquid and Amorphous Metals (LAM-16)
|
|
|---|---|---|
| Article Number | 01004 | |
| Number of page(s) | 6 | |
| Section | Structure of liquids | |
| DOI | https://doi.org/10.1051/epjconf/201715101004 | |
| Published online | 21 August 2017 | |
https://doi.org/10.1051/epjconf/201715101004
Structural Analysis of Molten NaNO3 by Molecular Dynamics Simulation
1 Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, Okinawa 903-0213, Japan
2 Niigata University of Pharmacy and Applied Life Sciences, Niigata 956-8603, Japan
* Corresponding author: tahara@sci.u-ryukyu.ac.jp
Published online: 21 August 2017
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.
© The Authors, published by EDP Sciences, 2017
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