Experimental, DFT Study and Molecular Dynamics Simulation of the Structural and Thermodynamic Properties of the Binary Mixtures of Morpholine and Isobutanol

Alcohols are widely used in industry and medical sciences and are used as solvents.Isobutanol is considered as a leading candidate for the replacement of current fossil fuels. Due toglobal environmental problems and fuel crises, isobutanol is expected to be produced inbiotechnological process, which fulfills the demands of green and sustainable energyproduction[1]. Isobutanol is used as a solvent in the pharmaceutical industry [1].Amino acids,aminoethers and their compounds in the industry are very important. Morpholine is used as acheap solvent in the industry [2].In this work, thermodynamic properties of binary mixtures of morpholine and isobutanolwere measured over the entire composition range at temperatures T = (293.15 to 313.15) K andat atmospheric pressure. From the experimental data, the excess molar volumes were calculated.In the gas phase and using the density functional theory (DFT), the most stable geometricstructures of morpholine … morpholine, morpholine … isobutanol, and isobutanol … isobutanolhave been investigated. In addition, quantum theory of atoms in molecules (AIM) were appliedto analyzed hydrogen bonding (H-bonding) interactions. In the liquid phase, the moleculardynamics (MD) simulation technique was employed to calculate the densities, radial distributionfunctions (RDFs), combined distribution function (CDF) and mean square displacement (MSD)of the mixtures with different mole fractions at 298.15 K and at 1 atm. For these mixtures, bymolecular dynamics simulation and quantum calculations, the hydrogen bonding (H-bonding)interactions were investigated too.

Keywords:

Density Functional Theory , Molecular Dynamic Simulation , Radial Distribution Function , Combined Distribution Function , Hydrogen Bond