Investigation of the structure of liquid pyridine: A molecular dynamics simulation, an RISM, and an X-ray diffraction study

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Abstract

The structure of liquid pyridine is investigated by molecular dynamics simulation and the RISM integral equation methods. The calculated total radial distribution functions (RDF) are compared with the experimental RDF's, obtained by X-ray diffraction measurement. It is shown that the local structure of liquid pyridine is mainly determined by the dipole-dipole interaction between the molecules. The local order is characterized by the pair distribution functions, angular correlation functions and orientational distributions. Dynamical properties (self-diffusion coefficients, rotational correlation times and reorientational correlation times) calculated on the basis of MD results are in good agreement with experimental data.

Original languageEnglish
Pages (from-to)859-866
Number of pages8
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume51
Issue number7
DOIs
Publication statusPublished - Jul 1996

ASJC Scopus subject areas

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

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