An experimental and molecular dynamics simulation study of the structural and thermodynamic properties of the binary mixtures of morpholine and propylene glycol

Abstract

The thermodynamic properties for the binary mixtures of morpholine and propylene glycol have been measured as a function of composition at temperatures T = (293.15 to 313.15) K and at atmospheric pressure. From the data of measured densities, the excess molar volumes have been calculated. These data have the negative trend over the entire mole fractions range. In the gas phase and using the density functional theory (DFT), the most stable geometric configurations of morpholine… morpholine, propylene glycol … propylene glycol, morpholine…propylene glycol have been investigated. Additionally, in the liquid phase, the molecular dynamics (MD) simulation technique was used to compute the densities, radial distribution functions (RDFs) and mean square displacement (MSD) of the mixtures with different mole fractions at 298.15 K and at 1 atm. Also, the hydrogen bonding (H-bonding) interactions were investigated by molecular dynamics simulation and quantum calculations.