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

► Acetone-chloroform mixtures containing an ionic or a neutral solute are investigated through molecular dynamics simulations. ► The primary goal is to look at the nonideal aspects of dynamical properties with variation of composition. ► The diffusion coefficients of different particles are found to show nonideal behavior of different characteristics. ► Calculations of solute-solvent distribution functions reveal the extent and nature of selective solvation. ► The hydrogen bond lifetimes of acetone-chloroform pairs in these mixtures are also calculated.