Structure and dynamics of nonaqueous mixtures of dipolar liquids. II. Molecular dynamics simulations

Molecular dynamics (MD) simulations were used to interpret the experimental spectra of acetone/methanol, acetonitrile/methanol, and acetone/acetonitrile mixtures. Through MD simulations, the dynamic properties related to the spectra were determined. The structure and dynamics of the mixtures were examined. Based on the comparison of the simulations and experiment, information about the microscopic behavior of the mixtures from the simulations was established.