Volume 96, Number 4, November 2011
|Number of page(s)||6|
|Section||Atomic, Molecular and Optical Physics|
|Published online||10 November 2011|
Molecular simulation of unusual dynamical properties of quinoline in liquid phase
UMR CNRS-Université Henri Poincaré (Nancy 1)
n o 7565, Equipe CBT, Faculté des Sciences et Technologies Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy Cedex, France, EU
2 UMR CNRS-Université Bordeaux 1 n o 5255, Institut des Sciences Moléculaires - 351, Cours de la Libération, 33405 Talence, France, EU
3 School of Chemical Sciences, Universiti Sains Malaysia - 11800 Minden, Penang, Malaysia
Accepted: 3 October 2011
Molecular-dynamics simulations of liquid quinoline between 276 and 320 K and liquid isoquinoline between 300 and 365 K have been done using a simple effective atom-atom potential. The translational diffusion coefficient of quinoline is found to present a small non-Arrhenius behavior. Rotational diffusion coefficients, second-order reorientational correlation times of the CH vectors and T1 13C NMR relaxation times of quinoline reproduce the non-Arrhenius break around 290 K observed experimentally for quinoline by different experimental techniques. Isoquinoline seems to present a non-Arrhenius behavior, too, though with less clear break temperatures. Such behaviors are correlated with a smooth continuous evolution of the structure at dimer level.
PACS: 31.15.xv – Molecular dynamics and other numerical methods / 64.70.Ja – Liquid-liquid transitions / 66.10.C- – Diffusion and thermal diffusion
© EPLA, 2011
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