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

Otsile William Kgagodi, Foster Mbaiwa

Research output: Contribution to journalArticle

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 = 0.2 and 0.9 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.

Original languageEnglish
Pages (from-to)366-372
Number of pages7
JournalJournal of Molecular Liquids
Volume227
DOIs
Publication statusPublished - Feb 1 2017

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1-Propanol
2-Propanol
Propanol
Binary mixtures
Density (specific gravity)
binary mixtures
Molecular dynamics
molecular dynamics
Atoms
Molecules
Thermodynamic properties
thermodynamic properties
radial distribution
Distribution functions
atoms
molecules
hydrogen
distribution functions
Hydrogen
furans

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

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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 = 0.2 and 0.9 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.",
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Molecular dynamics study of 2,2′-difurylmethane and n-propanol binary mixture. / Kgagodi, Otsile William; Mbaiwa, Foster.

In: Journal of Molecular Liquids, Vol. 227, 01.02.2017, p. 366-372.

Research output: Contribution to journalArticle

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