Structural, single-particle and pair dynamical properties of acetone–chloroform mixtures with dissolved solutes

Abstract

Structural, energetics and dynamical properties of acetone–chloroform mixtures containing an ionic or a neutral solute are investigated using molecular dynamics simulations. The primary goal has been to look at the nonideality in dynamical properties on changes of composition. Our calculations reveal the nature of selective solvation that plays a role in determining the nonideal dynamical characteristics of these solutes. The free energies of solvation of the ionic solutes are also calculated and the results are discussed in the context of their dynamical behavior. The nonideality in the dynamics of solvent molecules is also investigated. We have also calculated a pair dynamical property, namely the hydrogen bond lifetimes of acetone–chloroform pairs in these mixtures. The distribution of hydrogen bonds in these mixtures and their average energies are also calculated. The present simulation results are compared with those of experiments wherever available.