Abstract
MD simulation for molten NaNO 3 has been performed by using the Born-Mayer-Huggins-type potentials. The new structural features of molten NaNO 3 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 NO 3 − plannar ionic molecules has also been investigated.
Highlights
NaNO3 consists of Na+ ions and NO3- ionic molecules, where three O- ions in a NO3molecule form an equilateral triangle around the central N+ ion with a covalent bond between N+ and O- ions
Since the N+ ion is located at the center of the NO3- molecule, the N+ ion is regarded as a NO3- ionic molecule in this statistics, for example, the coordination number of NO3- molecules around a NO3- molecule is the same as that of N+ ions around a N+ ion
The N++ value for molten NaNO3 is smaller than the N-- value because the first correlation length of Na-Na correlation defined in Sec. 3.1 is shorter than that of N-N correlation
Summary
NaNO3 consists of Na+ ions and NO3- ionic molecules, where three O- ions in a NO3molecule form an equilateral triangle around the central N+ ion with a covalent bond between N+ and O- ions. The side length of the simulation cell was 25.3358 Å, which corresponds to the experimental density at the respective temperature of 623 K. The N+- value (= 5.6) for molten NaNO3 is approximately intermediate between that of molten NaCl (N+- = 4.85) and CsCl (N+- = 6.1) [14].
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