X-ray and neutron diffraction and molecular dynamics simulation of molten lithium and rubidium nitrates

Molecular dynamics simulations have been performed for lithium and rubidium nitrate melts at 550 and 600 K, respectively, together with X-ray and neutron diffraction experiments. Simple Coulomb pair potentials with Born-type repulsions have been adopted in the simulations with a rigid body model for the nitrate ion. Structure functions derived from the X-ray and neutron experiments are well reproduced by the simulations, from which the three-dimensional cation distribution around the nitrate ion has been revealed. The self-diffusion coefficients, the velocity autocorrelation functions and the self-exchange velocities of lithium, rubidium and nitrate ions have been calculated. Anisotropic motion of nitrate ions has been found and is discussed on the basis of the structure of the melts.