The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study

Research output: Contribution to journalArticle

107 Citations (Scopus)

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.

Original languageEnglish
Article number044501
JournalJournal of Chemical Physics
Volume128
Issue number4
DOIs
Publication statusPublished - Feb 7 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study'. Together they form a unique fingerprint.

  • Cite this