#$"$ 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.
$" %$NaNO 3 consists of Na + ions and NO 3 -ionic molecules, where three O -ions in a NO 3 -molecule form an equilateral triangle around the central N + ion with a covalent bond between N + and O -ions. NaNO 3 is a well-known component of explosives. Recently, the molten state of NaNO 3 has also been used for fabricating heat-storage materials for application in solar power generation [1][2][3][4][5]. Adya et al. for the first time investigated the microscopic atomic configuration and diffusion in molten NaNO 3 by means of X-ray diffraction measurement and molecular dynamics (MD) simulation, and compared its partial structure factors and partial pair distribution functions with those of molten NaNO 2 and the eutectic mixture of the NaNO 3 -NaNO 2 system showed good additivity for the intermolecular structure because the ionic radius of NO 3 and NO 2 ions are similar owing to the presence of a lone pair on the nitrite ion [6]. After Adya et al. [6], several researchers have reported the MD simulation results of molten alkali nitrates [7][8][9][10][11][12]. For example, Kato et al. have reported cation dependence of the detailed structural features and ionic dynamics in molten alkali nitrates [11]. They have pointed out that the diffusion constant of small cation is larger than that of large anion. In this study, we have performed MD simulations for molten NaNO 3 , and obtained new structural information by using several analytical methods.