Molecular dynamics study of an aqueous SrCl/sub 2/ solution
A molecular dynamics simulation of a 1.1 m SrCl/sub 2/ solution was performed with an improved central force model for water at the experimental density at room temperature. The ion-water and ion-ion potentials were derived from ab initio calculations. The simulation extended over 4 ps at an average temperature of 298 K. The structural properties of the solution are discussed on the basis of radial distribution functions and the orientation of the water molecules and their geometrical arrangement in the hydration shells of the ions. The dynamical properties are calculated from various autocorrelation functions. Results are presented for the influence of the ions on self-diffusion coefficients, hindered translations, librations, and internal vibrations of the water molecules.
- Research Organization:
- Max-Planck-Institut fuer Chemie, Mainz (Germany, F.R.)
- OSTI ID:
- 6188418
- Journal Information:
- J. Phys. Chem.; (United States), Vol. 92:23
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
STRONTIUM CHLORIDES
STRUCTURAL CHEMICAL ANALYSIS
WATER
AQUEOUS SOLUTIONS
BOND LENGTHS
DYNAMICS
HARTREE-FOCK METHOD
HYDRATION
MEDIUM TEMPERATURE
POTENTIAL ENERGY
POTENTIALS
THEORETICAL DATA
ALKALINE EARTH METAL COMPOUNDS
CHLORIDES
CHLORINE COMPOUNDS
DATA
DIMENSIONS
DISPERSIONS
ENERGY
HALIDES
HALOGEN COMPOUNDS
HYDROGEN COMPOUNDS
INFORMATION
LENGTH
MECHANICS
MIXTURES
NUMERICAL DATA
OXYGEN COMPOUNDS
SOLUTIONS
SOLVATION
STRONTIUM COMPOUNDS
400201* - Chemical & Physicochemical Properties