An Investigation of Thermodynamic and Structural Properties of Hydrogen Bonded Cyclohexylamine and Ethyl Methyl Ketone System through Experimental and Computational Evidences

An experimental and computational investigation of the structural hydrogen bonding interactions between the molecules of cyclohexylamine and ethyl methyl ketone (EMK) is presented. In the experimental part of the work, the density for mixtures of cyclohexylamine and EMK in the specific mole fractions is reported at ۲۹۸.۱۵ K and at an absolute pressure of ۸۶.۸ kPa. Densities data have been used to evaluate the excess molar volumes. By the density functional theory (DFT), and molecular dynamics (MD) simulations, the analysis of intermolecular hydrogen bonded associations had been accomplished. Density and radial distribution functions (RDFs) were computed by MD simulations in the liquid phase at ۲۹۸.۱۵ K and ۱ atm

کلیدواژه ها:

DFT ، Molecular Dynamic Simulation ، Radial Distribution Function