A combined experimental, geometry optimization and molecular dynamic simulations study of the binary mixtures of cis and trans 2-methylcyclohexanol and aniline

Abstract

The interactions between the molecules of 2-methylcyclohexanol and aniline were studied from the experimental and computational view. From the experimental, densities of binary mixtures of 2-methylcyclohexanol with aniline have been measured for the assignable mole fractions at 293.15, 298.15, 303.15, 308.15 and 313.15 K and at absolute pressure of 86.8 kPa. From this data, excess molar volumes have been calculated. Due to the deviation from the ideal state of the mixtures, excess molar volumes were negative for 2-methylcyclohexanol + aniline systems. The most stable geometric structures of 2-methylcyclohexanol … 2-methylcyclohexanol, 2-methylcyclohexanol … aniline and aniline… aniline have been investigated in the gas phase by the density functional theory (DFT). In the liquid phase, the molecular dynamics (MD) simulation technique was employed to determine the densities, radial distribution functions (RDFs) and mean square displacement (MSD) of the systems with different mole fractions at 298.15 K and at 1 atm. By the combination of experimental, molecular dynamics simulation and quantum calculations, a suitable microscopic view of the structures of these liquids and the important hydrogen bonding sites were presented.