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Title: 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 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 knownmore » in literature.« less
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [1] ;  [4]
  1. Univ. of Firenze (Italy)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States)
  3. Inst. Italiano di Tecnologia, Rome (Italy)
  4. Consiglio Nazionale delle Ricerche (Italy)
  5. Inst. Laue-Langevin (ILL), Grenoble (France)
Publication Date:
Report Number(s):
BNL-113359-2016-JA
Journal ID: ISSN 2045-2322
Grant/Contract Number:
SC00112704
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1341641

Bellissima, Stefano, Cunsolo, Alessandro, DePanfilis, Simone, Bafile, Ubaldo, Gonzalez, Miguel Angel, Guarini, Eleonora, and Formisano, Ferdinando. The hydrogen-bond collective dynamics in liquid methanol. United States: N. p., Web. doi:10.1038/srep39533.
Bellissima, Stefano, Cunsolo, Alessandro, DePanfilis, Simone, Bafile, Ubaldo, Gonzalez, Miguel Angel, Guarini, Eleonora, & Formisano, Ferdinando. The hydrogen-bond collective dynamics in liquid methanol. United States. doi:10.1038/srep39533.
Bellissima, Stefano, Cunsolo, Alessandro, DePanfilis, Simone, Bafile, Ubaldo, Gonzalez, Miguel Angel, Guarini, Eleonora, and Formisano, Ferdinando. 2016. "The hydrogen-bond collective dynamics in liquid methanol". United States. doi:10.1038/srep39533. https://www.osti.gov/servlets/purl/1341641.
@article{osti_1341641,
title = {The hydrogen-bond collective dynamics in liquid methanol},
author = {Bellissima, Stefano and Cunsolo, Alessandro and DePanfilis, Simone and Bafile, Ubaldo and Gonzalez, Miguel Angel and Guarini, Eleonora and Formisano, Ferdinando},
abstractNote = {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.},
doi = {10.1038/srep39533},
journal = {Scientific Reports},
number = ,
volume = 6,
place = {United States},
year = {2016},
month = {12}
}