6533b7d3fe1ef96bd1261527
RESEARCH PRODUCT
A Molecular Dynamics Study of the Structure of an Aqueous KC1 Solution
Michele MiglioreKarl HeinzingerEckhard SpohrGábor PálinkásS. L. Fornilisubject
Molecular dynamicsAqueous solutionChemical physicsChemistryChemieStructure (category theory)General Physics and AstronomyPhysical and Theoretical ChemistryMathematical Physicsdescription
A molecular dynamics simulation of a 2.2 molal aqueous KCl solution has been performed using the ST2 water model. The simulation extended over 5ps at an average temperature of 288 K. The basic box has a side length of 18.74 A and contained 200 water molecules, 8 cations and 8 anions. The structure of the solution is discussed by radial distribution functions, the orientation of the water molecules, and their geometrical arrangement in the first hydration shells. The first shells of K+ and Cl- extend up to 3.52 and 3.84 A, respectively, with the corresponding hydration numbers 7.8 and 7.6. The results are compared with recent neutron and X-ray diffraction data and with findings of previous MC and MD simulations using various water-water potentials.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1986-06-01 | Zeitschrift für Naturforschung A |