Z. Naturforsch. 68a, 139 – 144
Hydration of Metal and (CH3)4N+ Ions in Solutions of Mixed Salts
Institute of Applied Radiation Chemistry, Department of Chemistry, Technical University,
Zeromskiego 116, 90-924 Lodz, Poland
Received September 28, 2012 / published online February 15, 2013
Molecular dynamic simulations of aqueous solutions containing Me4NCl and an inorganic salt, NaCl, MgCl2 or CaCl2, have been performed at room temperature. Flexible models have been employed for the Me4N+-ions and the water molecules. The hydration of the ions has been discussed on the basis of the radial and angular distribution functions. The geometrical arrangement of the water molecules in the coordination shell has been deduced form the distributions of the angles between two vectors connecting the ion and an oxygen and of the angles between three oxygens. The addition of Me4N+ does not influence noticeably the size and structure of the cationic hydration shells, but it affects remarkably their persistence, causing a fast exchange of the water molecules between the shell and the bulk solvent.
Key words: Hydration of Ions; Aqueous Solutions of Hydrophobes; MD Simulation.