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Issue 2, 2019
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Molecular mobility of amorphous N-acetyl-α-methylbenzylamine and Debye relaxation evidenced by dielectric relaxation spectroscopy and molecular dynamics simulations

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Abstract

The present work focusses on the molecular mobility characterization of amorphous N-acetyl-α-methylbenzylamine (Nac-MBA) by Broadband Dielectric Relaxation Spectroscopy (DRS) coupled with Fast Scanning Calorimetry (FSC) and Molecular Dynamics (MD) simulations covering over 12 decades in the frequency range. This study reveals another example of a secondary amide that shows a very intense Debye-like contribution (almost 90% of the global dielectric intensity) in addition to the structural α-relaxation and secondary Johari–Goldstein β-relaxation. The D- and α-relaxations are separated by about one decade (in frequency) and their relaxation times follow a near parallel temperature evolution (Vogel–Fulcher–Tammann–Hesse). The micro-structure of Nac-MBA has been investigated from MD simulations. It is shown that the intense Debye-like process emanates from the formation of linear intermolecular H-bonding aggregates (precursors of the crystalline structure) generating super-dipole moments.

Graphical abstract: Molecular mobility of amorphous N-acetyl-α-methylbenzylamine and Debye relaxation evidenced by dielectric relaxation spectroscopy and molecular dynamics simulations

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Publication details

The article was received on 31 Jul 2018, accepted on 03 Dec 2018 and first published on 03 Dec 2018


Article type: Paper
DOI: 10.1039/C8CP04880K
Citation: Phys. Chem. Chem. Phys., 2019,21, 702-717

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    Molecular mobility of amorphous N-acetyl-α-methylbenzylamine and Debye relaxation evidenced by dielectric relaxation spectroscopy and molecular dynamics simulations

    B. Atawa, N. T. Correia, N. Couvrat, F. Affouard, G. Coquerel, E. Dargent and A. Saiter, Phys. Chem. Chem. Phys., 2019, 21, 702
    DOI: 10.1039/C8CP04880K

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