Issue |
EPL
Volume 96, Number 4, November 2011
|
|
---|---|---|
Article Number | 43002 | |
Number of page(s) | 6 | |
Section | Atomic, Molecular and Optical Physics | |
DOI | https://doi.org/10.1209/0295-5075/96/43002 | |
Published online | 10 November 2011 |
Molecular simulation of unusual dynamical properties of quinoline in liquid phase
1
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
a
Claude.Millot@cbt.uhp-nancy.fr
b
jc.soetens@ism.u-bordeaux1.fr
c
nriza@hotmail.com
d
r_adnan@usm.my
Received:
28
July
2011
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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.