Unexpected Composition Dependence of the First Sharp Diffraction Peak in an Alcohol–Aldehyde Liquid Mixture: n-Pentanol and Pentanal

Ildikó Pethes, László Temleitner, Matija Tomšič, Andrej Jamnik, L. Pusztai

Research output: Article

2 Citations (Scopus)

Abstract

The total scattering structure factors of pure liquid n-pentanol, pentanal, and five of their mixtures, as determined by high energy synchrotron X-ray diffraction experiments, are presented. For the interpretation of measured data, molecular dynamics computer simulations are performed, utilizing “all-atom” type force fields. The diffraction signals in general resemble each other over most of the monitored scattering variable, Q, range above 1 Å−1, but the absolute values of the intensities of the small-angle scattering maximum (“pre-peak,” “first sharp diffraction peak”), around 0.6 Å−1, change in an unexpected fashion, non-linearly with the composition. Molecular dynamics simulations are not able to reproduce this low-Q behavior; on the other hand, they do reproduce the experimental diffraction data above 1 Å−1 rather accurately. Partial radial distribution functions are calculated based on the atomic coordinates in the simulated configurations. Inspection of the various OO and OH partial radial distribution functions clearly shows that both the alcoholic and the aldehydic oxygens form hydrogen bonds with the hydrogen atoms of the alcoholic OH-group.

Original languageEnglish
Article number1800130
JournalPhysica Status Solidi (B) Basic Research
Volume255
Issue number11
DOIs
Publication statusPublished - nov. 1 2018

Fingerprint

Diffraction
Scattering
Distribution functions
Molecular dynamics
Liquids
liquids
Chemical analysis
diffraction
radial distribution
Atoms
distribution functions
scattering
Computer simulation
molecular dynamics
Synchrotrons
Hydrogen
Hydrogen bonds
Inspection
Oxygen
field theory (physics)

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Unexpected Composition Dependence of the First Sharp Diffraction Peak in an Alcohol–Aldehyde Liquid Mixture : n-Pentanol and Pentanal. / Pethes, Ildikó; Temleitner, László; Tomšič, Matija; Jamnik, Andrej; Pusztai, L.

In: Physica Status Solidi (B) Basic Research, Vol. 255, No. 11, 1800130, 01.11.2018.

Research output: Article

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