A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol

Abstract

The measured densities and viscosities of the binary mixtures of the isobutanol and 2-methylcyclohexanol were reported experimentally in a certain range of concentrations at temperatures 293.15 to 313.15 K and at atmospheric pressure. From the experimental results, the excess molar volumes and viscosity deviations were obtained. These values were negative and became less negative with increasing temperature. Using the density functional theory (DFT), the most stable geometric structures of isobutanol…isobutanol, isobutanol…2-methylcyclohexanol, and 2-methylcyclohexanol…2-methylcyclohexanol were analyzed. In the liquid phase, the molecular dynamics (MD) simulation technique was employed to calculate the densities, radial distribution functions (RDFs), combined distribution function (CDF), and mean square displacement (MSD) of the mixtures with certain mole fractions at 298.15 K and at 1 atm. The H-bonding interactions for these mixtures were examined by molecular dynamics simulation and quantum calculations.