Rotational dynamics of simple asymmetric molecules

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
D Fragiadakis, C M Roland

Abstract

Molecular dynamic simulations were carried out on rigid diatomic molecules, which exhibit both α (structural) and β (secondary) dynamics. The relaxation scenarios range from onset behavior, in which a distinct α process emerges on cooling, to merging behavior, associated with two relaxation peaks that converge at higher temperature. These properties, as well as the manifestation of the β peak as an excess wing, depend not only on thermodynamic conditions, but also on both the symmetry of the molecule and the correlation function (odd or even) used to analyze its dynamics. These observations help to reconcile divergent results obtained from different experiments. For example, the β process is more intense and the α-relaxation peak is narrower in dielectric relaxation spectra than in dynamic light scattering or NMR measurements. In the simulations herein, this follows from the weaker contribution of the secondary relaxation to even-order correlation functions, related to the magnitude of the relevant angular jumps.

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Nov 16, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·D Fragiadakis, C M Roland
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Citations

Mar 17, 2017·Physical Review. E·D Fragiadakis, C M Roland
Aug 31, 2016·Physical Review. E·Jordi Ortiz de Urbina, Gemma Sesé
Sep 3, 2017·The Journal of Chemical Physics·D Fragiadakis, C M Roland
May 21, 2020·The Journal of Physical Chemistry. B·Adam P HoltCharles Michael Roland

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