Dynamics and local ordering of pentachloronitrobenzene: a molecular-dynamics investigation-Reference-Cited by-同舟云学术

Dynamics and local ordering of pentachloronitrobenzene: a molecular-dynamics investigation

Published:2023 Issue:44 Volume:25 Page:30553-30562
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Gebbia Jonathan F.¹²^ORCID,Aristizabal Andrés Henao³,Negrier Philippe⁴,Aguilà David⁵⁶,Tamarit Josep Lluis¹²^ORCID,Pardo Luis Carlos¹²^ORCID

Affiliation:

1. Grup de Caracterizació de Materials, Departament de Física, EEBE, Universitat Politècnica de Catalunya, Eduard Maristany, 10-14, 08019 Barcelona, Catalonia, Spain

2. Barcelona Research Center in Multiscale Science and Engineering, Universitat Politècnica de Catalunya, Eduard Maristany, 10-14, 08019 Barcelona, Catalonia, Spain

3. Dribia Data Research Sociedad Limitada, Carrer Llacuna, 162, 08018, Barcelona, Spain

4. Laboratoire Ondes et Matière dAquitaine, Université de Bordeaux, UMR 5798, F-33400 Talence, France

5. Institute of Nanoscience and Nanotechnology (IN2UB), Universitat de Barcelona, Barcelona, Spain

6. Departament de Química Inorgànica i Orgànica, Facultat de Química, Secció de Química Inorgànica, Universitat de Barcelona, Martí i Franquès, 1-11, 08028, Barcelona, Spain

Abstract

Molecular dynamics simulations of PCNB reveals a homogeneous two-processes dynamics: fast reorientational attempts and a (meta) stable rattling motion. The results agree with those of dielectric spectroscopy and synchrotron diffraction experiments.

Funder

Ministerio de Economía y Competitividad

Agència de Gestió d'Ajuts Universitaris i de Recerca

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP02633G

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