Molecular dynamics study of 2,2′-difurylmethane and n-propanol binary mixture

Abstract

Thermodynamic properties and structural aspects of 2,2′-difurylmethane (DFM) (1) and n-propanol (2) binary mixtures have been investigated using molecular dynamics simulation. Thermodynamic properties such as density, isothermal compressibility, enthalpy of vaporization, molar volume and excess molar volume are reported. In most cases the observed experimental data as a function of DFM mole fraction, x1, is well reproduced. For neat systems there is better agreement between theory and experiment for n-propanol than DFM. However, the variation of excess molar volume with composition is well reproduced. Atom-atom and molecule-molecule center of mass radial distribution functions are used to study the structural properties. Evidence from the interspecies atom to atom radial distribution functions suggests the presence of weak hydrogen bonding through the n-propanol acidic hydrogen and the oxygen from one of the furan rings but no evidence was found for the interaction of acidic hydrogen and the π-electron system. The molecule-molecule coordination numbers reveal non-ideal mixing at x1=0.2and0.9 mixtures which is in excellent agreement with simulated excess thermodynamic properties. Both components are homogenously distributed in high mole fraction but n-propanol tends to form more clusters than DFM.