Experimental and Computational Studies of Binary Mixtures of Morpholine + Cis and Trance 2-Methylcyclohexanol

The thermodynamic properties of binary mixtures of 2-Methylcyclohexanol and morpholine were measured over the entire composition range at temperatures T = (293.15 to 313.15) K and at atmospheric pressure. In the liquid phase, the molecular dynamics (MD) simulation technique was employed to calculate the densities, radial distribution functions (RDFs) of the mixtures with different mole fractions at 298.15 K and at 1 atm. For these mixtures, by molecular dynamics simulation and quantum calculations, the hydrogen bonding (H-bonding) interactions were investigated too.