An experimental, quantum chemical computation and molecular dynamic simulations study of the mixtures of Cis and Trans ۲-methylcyclohexanol and aniline

The molecular interactions between the molecules of ۲-methylcyclohexanol and aniline were studied from the experimental and computational view. From the experimental, densities of binary mixtures of ۲-methylcyclohexanol with aniline have been measured for the assignable mole fractions at atmospheric pressure and at ۲۹۸.۱۵ K. From this data, excess molar volumes have been calculated. The most stable geometric structures of ۲-methylcyclohexanol and aniline have been investigated in the gas phase by the density functional theory (DFT) and in liquid phase by the molecular dynamics (MD) simulation technique. By the combination of experimental, molecular dynamics simulation and quantum calculations, a suitable microscopic view of the structure of these liquids and the important hydrogen bonding sites is presented.

Keywords:

Density Functional Theory , Molecular Dynamic Simulation