An investigation of molecular dynamics simulation of Binary Mixtures of Isobutanol + Cyclohexylamine

From the experimental measurements of densities at ۲۹۸.۱۵ K and ۱ atm, the excess molar volumes have been calculated. The nonideality behavior of the mixture was evidenced in the excess molar volumes. The most stable geometry of isobutanol-isobutanol, cyclohexylamine- isobutanol and cyclohexylamine-cyclohexylamine were studied using the density functional theory (DFT) in gases phase. In liquid phase, the molecular dynamics simulations have been performed and used to calculation of the densities and radial distribution functions (RDFs) of the mixtures with different mole fractions at ۲۹۸.۱۵ K and ۱ atm. For these mixtures, using molecular dynamics simulation and quantum calculations, the structural and dynamical hydrogen bonding (H-bonding) interactions are considered too. These technics are used to determine the hydrogen-bonded networks formed by isobutanol and cyclohexylamine mixture

کلیدواژه ها:

Radial distribution function ، Molecular dynamic simulation ، Hydrogen bond.