Molecular dynamics studies of NaCl solutions in methanol-water mixtures. An effect of NaCl on hydrogen bonded network

摘要

Hydrogen bonds of methanol and water molecules in binary solvents and in ternary solutions containing NaCl have been investigated by molecular dynamics simulation. Methanol and water molecules have been described using 3-site flexible models. Average numbers of the H-bonds were computed using geometric and energetic definitions. Special attention has been paid to the influence of the mixture composition and addition of NaCl on H-bond statistics and energies. Increase of the methanol concentration causes a decrease of the average H-bond numbers and an increase of the H-bond strength. The influence of NaCl on the H-bonded network is limited. An NaCl effect is evident only on the molecules in the solvation shells of ions.