MD simulation of a NaCl solution in equimolar methanol–water mixture

Abstract Molecular dynamics simulations of the equimolar methanol–water mixture and NaCl solution in this binary solvent at room temperature have been performed. The solvent molecules have been described using three-site flexible models. The structural properties of the binary solvent and NaCl solution confirm the tendencies previously observed. Both ions are preferentially solvated by the methanol molecules, but this phenomenon vanishes gradually with increasing methanol concentration.