The role of hydrogen bonds in thermodynamic and structural properties in binary mixtures of morpholine + 2-methylcyclohexanol: a combined experimental and computational study

Thermodynamic properties of binary mixtures of 2-methylcyclohexanol with morpholine are measured as a function of composition and temperature. The excess molar volumes were calculated by experimental data. The excess molar volumes are negative over the entire mole fractions. Density functional theory and molecular dynamics (MD) simulation were used to determine the microscopic structure of this mixture in the gas and liquid phases, respectively. In addition, the quantum theory of atoms in molecules was applied to analyze hydrogen-bonding interactions. From MD simulation, density, radial distribution functions, and combined distribution functions of the mixtures with different mole fractions at 298.15 K and 1.0 atm were calculated.