A Molecular Dynamics Study of Aqueous Solutions. VII. Improved Simulation and Comparison with X-Ray Investigations of a NaCl Solution

G. Pálinkás, W. O. Riede, K. Heinzinger

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106 Citations (Scopus)

Abstract

The molecular dynamics simulation has been improved by introducing the Ewald summation for ion-ion interactions. On the basis of the Pauling radii new Lennard-Jones parameters have been derived for the halide ions. The results of a simulation of a system consisting of 200 water molecules, 8 sodium and 8 chloride ions are compared with x-ray investigations of a 2 molal NaCl solution through the structure functions. The first neighbor model commonly used in the x-ray analysis of multicomponent liquids is fitted to the experimental structure function and to the structure function calculated from the radial pair correlation functions of the simulation. The parameters of the two fits and the radial pair correlation functions calculated from the fitted first neighbor model are compared. On the basis of this comparison the usefulness and the limitations of the first neighbor model are discussed.

Original languageEnglish
Pages (from-to)1137-1145
Number of pages9
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume32
Issue number10
DOIs
Publication statusPublished - Oct 1 1977

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Structure-function
Molecular Dynamics
Molecular dynamics
Pair Correlation Function
molecular dynamics
aqueous solutions
X rays
Ions
ions
Simulation
x rays
simulation
Lennard-Jones
Sodium
Summation
x ray analysis
Molecular Dynamics Simulation
Radius
Molecules
Model

ASJC Scopus subject areas

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

Cite this

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