Experimental and computational studies of binary mixtures of cis and trans 2-methylcyclohexanol plus cyclohexylamine

Densities and viscosities of the binary system of cyclohexylamine with 2-methylcydohexanol were measured for the entire composition range at T = 293.15-313.15 K and at the atmospheric pressure. The excess molar volumes, deviations in viscosity, thermal expansion coefficients, and isothermal coefficient of pressure excess molar enthalpy were calculated from the experimental data. These values were negative at all temperatures. The excess molar volumes and deviations in viscosity were fitted with the Redlich-Kister equation to obtain their coefficients and standard deviations. The most stable geometry of 2-methylcyclohexanol ... 2-methylcyclohexanol, cyclohexylamine ... 2-methylcyclohexanol and cyclohexylamine ... cyclohexylamine were studied using the density functional theory in gases phase. To achieve molecular level insight into the behavior in liquid phase, the molecular dynamics simulations have been carried out and used to calculation of the densities, radial distribution functions (RDFs) and mean square displacements (MSD) of the mixtures with different mole fractions at 298.15 K and at 1.0 atm. For these mixtures, using molecular dynamics simulation and quantum calculations, the structural and dynamical hydrogen bonding interactions are considered too. These technics are used to determine the Hydrogen-bonded networks formed by 2-methylcyclohexanol and cyclohexylamine mixture. (C) 2017 Elsevier B.V. All rights reserved.