Title :

Analysis of the effect of the translational-rotational coupling on the pseudo-diffusion along the molecular axes of<i> meta</i>-cresol: A molecular dynamics analysis

Author(s) :

Shagurin, Artem [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Kiselev, M. [Auteur]
Jedlovszky, P. [Auteur]
Affouard, Frédéric [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Idrissi, Nacer [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Journal title :

Journal of Molecular Liquids

Abbreviated title :

J. Mol. Liq.

Volume number :

390

Publication date :

2023-11-28

ISSN :

0167-7322

English keyword(s) :

Angular velocity correlation function
Velocity correlation function
Glass transition
Translation rotation coupling

HAL domain(s) :

Chimie/Chimie théorique et/ou physique
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]

English abstract : [en]

We investigate the dynamical properties (translation and rotation) of the glass-forming liquid meta-cresol by molecular dynamics simulations. This system is investigated at 9 temperatures between 230 K and 400 K, encompassing ...
Show more >We investigate the dynamical properties (translation and rotation) of the glass-forming liquid meta-cresol by molecular dynamics simulations. This system is investigated at 9 temperatures between 230 K and 400 K, encompassing the liquid and glassy states of meta-cresol. In order to get insight into the coupling between the translational and rotational motions, the centre of mass velocity autocorrelation function is calculated along the principal axes of meta-cresol. We show that the time behaviour of the velocity and angular velocity is connected to the change in the local structure occurring upon the glass transition. Indeed, the long-time negative region in the velocity autocorrelations is associated with a caging effect while the occurrence of a short time negative region in these functions is considered as a signature of hydrogen bonding interactions. By studying, the centre of mass velocity of meta-cresol in the molecular frame, the translation and rotation coupling was directly evidenced. The time evolution of the translational-rotational coupling is evaluated from the difference between the velocity autocorrelation function calculated with respect to the molecular frame (where α stands for the three axes of the local cartesian frame fixed to the individual molecule, x, y, and z) of the meta-cresol molecule and that of the same function calculated in the frame of the hypothesis that there is no statistical correlation between the translational and rotational motions. The positive regions of indicate an occurrence of a cooperative effect, which means that the each of the two motions is realized in the favour of the other. Conversely, negative regions indicate that the rotation and translation motions are anti-cooperative. Our results show that a strong coupling between translation and rotation occurs along the × axis that is perpendicular to the ring of meta-cresol molecule, and also along which the hydrogen bond is established.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS

Collections :

• Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Matériaux Moléculaires et Thérapeutiques

Submission date :

2024-02-28T23:55:09Z
2024-03-11T16:24:55Z
2024-03-13T07:53:09Z