title: Solution structure of NaNO3 in water: diffraction and molecular dynamics simulation study.
abstract: 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.
authors.affiliation: Institute of Structural Chemistry, Chemical Research Center of the Hungarian Academy of Sciences, Budapest, Hungary. megyes@chemres.hu
authors.forename: Tünde
authors.initials: T
authors.lastname: Megyes
authors.forename: Szabolcs
authors.initials: S
authors.lastname: Bálint
authors.forename: Emanuel
authors.initials: E
authors.lastname: Peter
authors.forename: Tamás
authors.initials: T
authors.lastname: Grósz
authors.forename: Imre
authors.initials: I
authors.lastname: Bakó
authors.forename: Hartmut
authors.initials: H
authors.lastname: Krienke
authors.forename: Marie-Claire
authors.initials: MC
authors.lastname: Bellissent-Funel
mesh_terms: D003198:Computer Simulation; D008958:Models, Molecular; D033363:Neutron Diffraction; D009566:Nitrates / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D012996:Solutions / Q000737:chemistry; D014867:Water / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D009566:Nitrates; D012996:Solutions; D014867:Water; C031618:sodium nitrate; D010100:Oxygen