SILVER-NITRATE IN AQUEOUS-SOLUTION AND AS MOLTEN-SALT - A MOLECULAR-DYNAMICS SIMULATION AND NMR RELAXATION STUDY

Using molecular dynamics simulations, the motion and intermolecular in teractions of the ions of silver nitrate are studied in aqueous soluti on and compared to the results obtained from simulations of molten AgN O3. The particularly interesting and experimentally frequently studied modes of reorientational motion (in-plane and end-over-end) of the pl anar nitrate ion have been determined from the simulation results. In accordance with earlier experimental results, the correlation times fo r the end-over-end rotation in aqueous solution are longer than those for the in-plane rotation, while the opposite is found to hold in the melt. In addition, the rotational motion of the nitrate ion in aqueous solution is experimentally studied using N-14 relaxation measurements . Good agreement is found between the reorientational correlation time s obtained from MD simulations and from NMR relaxation measurements.