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The hydrogen-bond collective dynamics in liquid methanol

The relatively simple molecular structure of hydrogen-bonded (HB) systems is often belied by their exceptionally complex thermodynamic and microscopic behaviour. For this reason, after a thorough experimental, computational and theoretical scrutiny, the dynamics of molecules in HB systems still elud...

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Autores principales: Bellissima, Stefano, De Panfilis, Simone, Bafile, Ubaldo, Cunsolo, Alessandro, González, Miguel Angel, Guarini, Eleonora, Formisano, Ferdinando
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5172242/
https://www.ncbi.nlm.nih.gov/pubmed/27996056
http://dx.doi.org/10.1038/srep39533
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author Bellissima, Stefano
De Panfilis, Simone
Bafile, Ubaldo
Cunsolo, Alessandro
González, Miguel Angel
Guarini, Eleonora
Formisano, Ferdinando
author_facet Bellissima, Stefano
De Panfilis, Simone
Bafile, Ubaldo
Cunsolo, Alessandro
González, Miguel Angel
Guarini, Eleonora
Formisano, Ferdinando
author_sort Bellissima, Stefano
collection PubMed
description The relatively simple molecular structure of hydrogen-bonded (HB) systems is often belied by their exceptionally complex thermodynamic and microscopic behaviour. For this reason, after a thorough experimental, computational and theoretical scrutiny, the dynamics of molecules in HB systems still eludes a comprehensive understanding. Aiming at shedding some insight into this topic, we jointly used neutron Brillouin scattering and molecular dynamics simulations to probe the dynamics of a prototypical hydrogen-bonded alcohol, liquid methanol. The comparison with the most thoroughly investigated HB system, liquid water, pinpoints common behaviours of their THz microscopic dynamics, thereby providing additional information on the role of HB dynamics in these two systems. This study demonstrates that the dynamic behaviour of methanol is much richer than what so far known, and prompts us to establish striking analogies with the features of liquid and supercooled water. In particular, based on the strong differences between the structural properties of the two systems, our results suggest that the assignment of some dynamical properties to the tetrahedral character of water structure should be questioned. We finally highlight the similarities between the characteristic decay times of the time correlation function, as obtained from our data and the mean lifetime of hydrogen bond known in literature.
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spelling pubmed-51722422016-12-28 The hydrogen-bond collective dynamics in liquid methanol Bellissima, Stefano De Panfilis, Simone Bafile, Ubaldo Cunsolo, Alessandro González, Miguel Angel Guarini, Eleonora Formisano, Ferdinando Sci Rep Article The relatively simple molecular structure of hydrogen-bonded (HB) systems is often belied by their exceptionally complex thermodynamic and microscopic behaviour. For this reason, after a thorough experimental, computational and theoretical scrutiny, the dynamics of molecules in HB systems still eludes a comprehensive understanding. Aiming at shedding some insight into this topic, we jointly used neutron Brillouin scattering and molecular dynamics simulations to probe the dynamics of a prototypical hydrogen-bonded alcohol, liquid methanol. The comparison with the most thoroughly investigated HB system, liquid water, pinpoints common behaviours of their THz microscopic dynamics, thereby providing additional information on the role of HB dynamics in these two systems. This study demonstrates that the dynamic behaviour of methanol is much richer than what so far known, and prompts us to establish striking analogies with the features of liquid and supercooled water. In particular, based on the strong differences between the structural properties of the two systems, our results suggest that the assignment of some dynamical properties to the tetrahedral character of water structure should be questioned. We finally highlight the similarities between the characteristic decay times of the time correlation function, as obtained from our data and the mean lifetime of hydrogen bond known in literature. Nature Publishing Group 2016-12-20 /pmc/articles/PMC5172242/ /pubmed/27996056 http://dx.doi.org/10.1038/srep39533 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Bellissima, Stefano
De Panfilis, Simone
Bafile, Ubaldo
Cunsolo, Alessandro
González, Miguel Angel
Guarini, Eleonora
Formisano, Ferdinando
The hydrogen-bond collective dynamics in liquid methanol
title The hydrogen-bond collective dynamics in liquid methanol
title_full The hydrogen-bond collective dynamics in liquid methanol
title_fullStr The hydrogen-bond collective dynamics in liquid methanol
title_full_unstemmed The hydrogen-bond collective dynamics in liquid methanol
title_short The hydrogen-bond collective dynamics in liquid methanol
title_sort hydrogen-bond collective dynamics in liquid methanol
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5172242/
https://www.ncbi.nlm.nih.gov/pubmed/27996056
http://dx.doi.org/10.1038/srep39533
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