Effect of the solute-solvent interface on small-angle neutron scattering from organic solutions of short alkyl chain molecules as revealed by molecular dynamics simulation

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

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The problem of describing the experimental small-angle neutron scattering (SANS) from diluted solutions of saturated monocarboxylic acids with short chain lengths (myristic and stearic acids) in deuterated decalin is considered. The method of classical molecular dynamics simulation (MDS) is used to obtain the atomic number density distributions, and, as a consequence, the scattering length density (SLD) distribution in the solute-solvent interface area (about 1 nm around the acid molecules), assuming the acid molecules to be rigid and non-associated in the solutions. MDS is performed for solutions in a parallelepiped cell of 5.5 × 5.3 × 5.3 nm (one acid molecule per cell) under normal conditions. The time averaging of the obtained distributions is done over 2 ns (after the system thermalization). It is shown that a specific short-range ordering organization of the solvent molecules in the vicinity of the acid molecules has a significant effect on the scattering, which is mainly determined by a relatively large ratio between the effective size of the solvent molecule and the cross-section diameter of the acid molecule. Various approximations to the simulated SLD distributions, based on the cylinder-type symmetry of the acid molecules, are probed to achieve the best consistency with the experimental SANS curves by varying the residual incoherent background.

Original languageEnglish
Pages (from-to)372-378
Number of pages7
JournalJournal of Applied Crystallography
Volume46
Issue number2
DOIs
Publication statusPublished - Apr 2013

Fingerprint

Small Angle Scattering
Neutrons
Molecular Dynamics Simulation
Neutron scattering
Molecular dynamics
Molecules
Acids
Computer simulation
Scattering
Stearic Acids
Chain length

Keywords

  • Deuterated decalin
  • Molecular dynamics simulation
  • Saturated monocarboxylic acids
  • Scattering from solutions
  • small-angle neutron scattering
  • Solute-solvent interactions

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

Cite this

Effect of the solute-solvent interface on small-angle neutron scattering from organic solutions of short alkyl chain molecules as revealed by molecular dynamics simulation. / Eremin, Roman A.; Kholmurodov, Kholmirzo; Petrenko, Viktor I.; Rosta, L.; Avdeev, Mikhail V.

In: Journal of Applied Crystallography, Vol. 46, No. 2, 04.2013, p. 372-378.

Research output: Contribution to journalArticle

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