Solution Structure of NaNO3 in Water: Diffraction and Molecular Dynamics Simulation Study

• Published in: The journal of physical chemistry. B Vol. 113; no. 13; pp. 4054 - 4064
• Main Authors: Megyes, Tünde, Bálint, Szabolcs, Peter, Emanuel, Grósz, Tamás, Bakó, Imre, Krienke, Hartmut, Bellissent-Funel, Marie-Claire
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 02-04-2009
• Subjects: Computer Simulation; Models, Molecular; Neutron Diffraction; Nitrates - chemistry; Oxygen - chemistry; Solutions - chemistry; Water - chemistry; X-Ray Diffraction
• DOI: 10.1021/jp806411c
• EISSN: 1520-5207
• ISSN: 1520-6106

The structure of a series of aqueous sodium nitrate solutions (1.9−7.6 M) was studied using a combination of experimental and theoretical methods. The results obtained from diffraction (X-ray, neutron) and molecular dynamics simulation have been compared and the capabilities and limitations of the methods in describing solution structure are discussed. For the solutions studied, diffraction methods were found to perform very well in description of hydration spheres of the sodium ion but do not yield detailed structural information on the anion’s hydration structure. Molecular dynamics simulations proved to be a suitable tool in the detailed interpretation of the hydration sphere of ions, ion pair formation, and bulk structure of solutions.