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
Publication statusPublished - Jul 1996

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X-ray Diffraction
Dipole
Molecular Dynamics Simulation
Distribution functions
Molecular dynamics
pyridines
Liquid
molecular dynamics
X ray diffraction
Radial Distribution Function
Integral Equation Method
Self-diffusion
Computer simulation
Local Structure
Liquids
liquids
distribution functions
diffraction
Diffusion Coefficient
dipoles

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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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.",
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T2 - A molecular dynamics simulation, an RISM, and an X-ray diffraction study

AU - Bakó, I.

AU - Radnái, T.

AU - Pálinkás, G.

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N2 - 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.

AB - 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.

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