On the microstructure of organic solutions of mono-carboxylic acids

Combined study by infrared spectroscopy, small-angle neutron scattering and molecular dynamics simulations

Roman A. Eremin, Kholmirzo T. Kholmurodov, Viktor I. Petrenko, L. Rosta, Natalia A. Grigoryeva, Mikhail V. Avdeev

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The data of infrared spectroscopy (IR), molecular dynamics (MD) simulations and small-angle neutron scattering (SANS) have been combined to conclude about the nanoscale structural organization of organic non-polar solutions of saturated mono-carboxylic acids with different alkyl chain lengths for diluted solutions of saturated myristic (C14) and stearic (C18) acids in benzene and decalin. In particular, the degree of dimerization was found from the IR spectra. The structural anisotropy of the acids and their dimers was used in the treatment of the data of MD simulations to describe the solute-solvent interface in a cylindrical approximation and show its rather strong influence on SANS. The corresponding scattering length density profiles were used to fit the experimental SANS data comprising the information about the acid molecule isomerization. The SANS data from concentrated solutions showed a partial self-assembling of the acids within the nematic transition is different for two solvents due to lyophobic peculiarities.

Original languageEnglish
Article number9400
Pages (from-to)1-10
Number of pages10
JournalChemical Physics
Volume461
DOIs
Publication statusPublished - Nov 5 2015

Fingerprint

Neutron scattering
Carboxylic Acids
carboxylic acids
Molecular dynamics
Infrared spectroscopy
neutron scattering
infrared spectroscopy
molecular dynamics
microstructure
Microstructure
acids
Computer simulation
Acids
simulation
Stearic acid
Dimerization
dimerization
Isomerization
assembling
Benzene

Keywords

  • Aliphatic hydrocarbons isomerization in low-polarity organic solvents
  • Fatty acid dimerization
  • Liquid crystal transition
  • Molecular dynamics simulation
  • Small-angle neutron scattering
  • Solute-solvent interaction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

On the microstructure of organic solutions of mono-carboxylic acids : Combined study by infrared spectroscopy, small-angle neutron scattering and molecular dynamics simulations. / Eremin, Roman A.; Kholmurodov, Kholmirzo T.; Petrenko, Viktor I.; Rosta, L.; Grigoryeva, Natalia A.; Avdeev, Mikhail V.

In: Chemical Physics, Vol. 461, 9400, 05.11.2015, p. 1-10.

Research output: Contribution to journalArticle

Eremin, Roman A. ; Kholmurodov, Kholmirzo T. ; Petrenko, Viktor I. ; Rosta, L. ; Grigoryeva, Natalia A. ; Avdeev, Mikhail V. / On the microstructure of organic solutions of mono-carboxylic acids : Combined study by infrared spectroscopy, small-angle neutron scattering and molecular dynamics simulations. In: Chemical Physics. 2015 ; Vol. 461. pp. 1-10.
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