Ion pairing in aqueous calcium chloride solution

Molecular dynamics simulation and diffraction studies

T. Megyes, I. Bakó, Szabolcs Bálint, T. Grósz, T. Radnái

Research output: Contribution to journalArticle

51 Citations (Scopus)

Abstract

X-ray and neutron diffraction and molecular dynamics simulation studies were performed on 2.5 and 4.0 M aqueous solutions of calcium chloride. The aim of the work, beyond the determination of the solution structure, was to discuss the capability of each method to detect ion pair formation. It has been found that the diffraction methods are performing very well in the determination of Ca2+-O distances: the obtained values fell in the range 2.43-2.46 Å. Further on, by applying the X-ray diffraction method ion pairs could be observed in the case of higher concentrated solution, but for neutron diffraction study, the most adequate isotope substitution method has to be chosen with care in order to be able to describe ion pairs in solution. The results of diffraction studies were compared to molecular dynamics simulation results; the latter ones were found to be in general accordance with the experimental findings. The smaller discrepancies between the simulation and the experimental results are coming from small differences in the ion-water and ion-ion distances, and they may be due to the potential model applied in the simulation and to the experimental uncertainties.

Original languageEnglish
Pages (from-to)63-74
Number of pages12
JournalJournal of Molecular Liquids
Volume129
Issue number1-2
DOIs
Publication statusPublished - Oct 15 2006

Fingerprint

calcium chlorides
Calcium Chloride
Calcium chloride
Molecular dynamics
Diffraction
Ions
molecular dynamics
Computer simulation
diffraction
ions
simulation
Neutron diffraction
neutron diffraction
X ray diffraction
Isotopes
x rays
Substitution reactions
isotopes
substitutes
aqueous solutions

Keywords

  • Calcium ion
  • Diffraction
  • Hydration
  • Simulation
  • Solution structure

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Ion pairing in aqueous calcium chloride solution : Molecular dynamics simulation and diffraction studies. / Megyes, T.; Bakó, I.; Bálint, Szabolcs; Grósz, T.; Radnái, T.

In: Journal of Molecular Liquids, Vol. 129, No. 1-2, 15.10.2006, p. 63-74.

Research output: Contribution to journalArticle

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