title: The structure of aqueous sodium hydroxide solutions: a combined solution x-ray diffraction and simulation study.
abstract: To determine the structure of aqueous sodium hydroxide solutions, results obtained from x-ray diffraction and computer simulation (molecular dynamics and Car-Parrinello) have been compared. The capabilities and limitations of the methods in describing the solution structure are discussed. For the solutions studied, diffraction methods were found to perform very well in describing the hydration spheres of the sodium ion and yield structural information on the anion's hydration structure. Classical molecular dynamics simulations were not able to correctly describe the bulk structure of these solutions. However, Car-Parrinello simulation proved to be a suitable tool in the detailed interpretation of the hydration sphere of ions and bulk structure of solutions. The results of Car-Parrinello simulations were compared with the findings of diffraction experiments.
authors.affiliation: Institute of Structural Chemistry, Chemical Research Center of the Hungarian Academy of Sciences, Pusztaszeri út 59-67, H-1025 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: Tamás
authors.initials: T
authors.lastname: Grósz
authors.forename: Tamás
authors.initials: T
authors.lastname: Radnai
authors.forename: Imre
authors.initials: I
authors.lastname: Bakó
authors.forename: Pál
authors.initials: P
authors.lastname: Sipos
mesh_terms: D003198:Computer Simulation; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D010100:Oxygen / Q000737:chemistry; D012964:Sodium / Q000737:chemistry; D012972:Sodium Hydroxide / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry*; D014867:Water / Q000737:chemistry*; D014961:X-Ray Diffraction / Q000379:methods
chemical_list: D012996:Solutions; D014867:Water; D012972:Sodium Hydroxide; D012964:Sodium; D010100:Oxygen