Molecular dynamics simulation of pyridine

•Molecular dynamics simulation of pyridine from 20K to 480K have been performed.•6-site, 7-site and 11-site models of pyridine have been tested.•The 7-site model well reproduces experimental functions and parameters.•Main comparisons were based on the depolarized Rayleigh light scattering results. M...

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Bibliographic Details
Published in:Journal of molecular structure 2015-04, Vol.1085, p.268-275
Main Authors: Trumpakaj, Zygmunt, Linde, Bogumił
Format: Article
Language:English
Subjects:
Depolarized Rayleigh’s light scattering
Molecular dynamics simulation
Pyridine
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Summary:•Molecular dynamics simulation of pyridine from 20K to 480K have been performed.•6-site, 7-site and 11-site models of pyridine have been tested.•The 7-site model well reproduces experimental functions and parameters.•Main comparisons were based on the depolarized Rayleigh light scattering results. Molecular Dynamics (MD) simulations are used for the investigation of molecular motions in pyridine in the temperature range 20–480K under normal pressure. The results obtained are analyzed within the frame of the Mori Zwanzig memory function formalism. An analytical approximation of the first memory function K(t) is applied to predict some dependences on temperature. Experimental results of the Rayleigh scattering of depolarized light from liquid pyridine are used as the main base for the comparison.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2014.12.075