Dynamic properties of the NaCl–methanol–water systems — MD simulation studies

Diffusion coefficient of ionic solvation shell molecules

“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] Generally, their motion is found to be substantially slowed down with respect to bulk solvent molecules but still somewhat faster than that of the ion. This conclusion is usually founded on the computation of the diffusion coefficient for the subset of first solvation shell molecules: its value is larger than that of the ion and lower than that of the bulk.…”

MD Simulation of the Ion Solvation in Methanol-Water Mixtures

“…The BJH potential is appropriate to simulate the methanol-water mixtures, because it is fully consistent with the PHH flexible model (Palinkas et al 1987) of the methanol molecule. The BJH and PHH, potentials reproduce properly the structure, energies and dynamic properties of the methanol-water mixtures (Palinkas et al, 1991a;Palinkas et al, 1991a, Hawlicka & Swiatla-Wojcik, 2000. An advantage of the flexible models is, that they permit a distortion of the solvent molecules from their equilibrium geometry.…”

Hydration of Metal and (CH3)4N+ Ions in Solutions of Mixed Salts

“…In aqueous solutions, the first coordination shells of the Na + , and particularly those of Ca 2+ and Mg 2+ ions, are very stable. About 90% of the water molecules stay in the Na + shells for about 170 ps [32]. The persistence times of the first coordination shells of the alkali earth cations are much longer, and more than 95% of the water molecules do not leave the shells of Ca 2+ and Mg 2+ during the whole simulation time of 150 ps [22,27].…”

“…In aqueous solution about 76% of the water molecules stay in the Cl − shell for at least 20 ps [32]. When Me 4 NCl is added, the Cl − shell becomes very flexible, only about 60% of the water molecules reside longer than 6 ps.…”