Solute-solvent interaction in nonpolar solutions of oleic acid as revealed by molecular dynamics simulation

Abstract

Limiting solutions of oleic acid (CH3(CH2)7CH=CH(CH2)7COOH) in deuterated benzene (C6D6) and decalin (C10D18) are examined by molecular-dynamics simulation. To elucidate the possible effect of the interaction of a solvent with an acid on small-angle thermal neutron scattering, the time-averaged spatial distributions of the scattering-length density (SLD) of neutrons in the vicinity of acid molecule in mentioned solutions are constructed and analyzed. A difference is found in the SDL distributions in the inner and outer field of the bend of the oleic-acid molecule, depending on the effective size of the solvent molecule.

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Correspondence to R. A. Eremin.

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Original Russian Text © R.A. Eremin, Kh.T. Kholmurodov, V.I. Petrenko, M.V. Avdeev, 2013, published in Poverkhnost’. Rentgenovskie, Sinkhrotronnye i Neitronnye Issledovaniya, 2013, No. 12, pp. 15–20.

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Eremin, R.A., Kholmurodov, K.T., Petrenko, V.I. et al. Solute-solvent interaction in nonpolar solutions of oleic acid as revealed by molecular dynamics simulation. J. Synch. Investig. 7, 1128–1132 (2013). https://doi.org/10.1134/S1027451013060281

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Keywords

  • Oleic Acid
  • Neutron Technique
  • Small Angle Neutron Scattering
  • Decalin
  • Solute Solvent Interaction