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Title: Switching off hydrogen-bond-driven excitation modes in liquid methanol

Hydrogen bonding plays an essential role on intermolecular forces, and consequently on the thermodynamics of materials defined by this elusive bonding character. It determines the property of a vital liquid as water as well as many processes crucial for life. The longstanding controversy on the nature of the hydrogen bond (HB) can be settled by looking at the effect of a vanishing HB interaction on the microscopic properties of a given hydrogen-bonded fluid. This task suits the capabilities of computer simulations techniques, which allow to easily switch off HB interactions. We then use molecular dynamics to study the microscopic properties of methanol, a prototypical HB liquid. Fundamental aspects of the dynamics of methanol at room temperature were contextualised only very recently and its rich dynamics was found to have striking analogies with that of water. The lower temperature (200 K) considered in the present study led us to observe that the molecular centre-of-mass dynamics is dominated by four modes. Most importantly, the computational ability to switch on and off hydrogen bonds permitted us to identify which, among these modes, have a pure HB-origin. This clarifies the role of hydrogen bonds in liquid dynamics, disclosing new research opportunities and unexplored interpretationmore » schemes.« less
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [4] ; ORCiD logo [5] ;  [6]
  1. Consiglio Nazionale delle Ricerche (CNR), Sesto Fiorentino (Italy). Istituto dei Sistemi Complessi
  2. Institut Laue Langevin, Grenoble, (France)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
  4. Consiglio Nazionale delle Ricerche (CNR), Grenoble (France). Istituto Officina dei materiali
  5. Istituto Italiano di Tecnologia, Roma (Italy). Center for Life Nano Science
  6. Univ. di Firenze, Sesto Fiorentino (Italy). Dipartimento di Fisica e Astronomia
Publication Date:
Report Number(s):
BNL-114439-2017-JA
Journal ID: ISSN 2045-2322
Grant/Contract Number:
SC0012704
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; 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:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemical physics
OSTI Identifier:
1413924

Bellissima, Stefano, González, Miguel A., Bafile, Ubaldo, Cunsolo, Alessandro, Formisano, Ferdinando, De Panfilis, Simone, and Guarini, Eleonora. Switching off hydrogen-bond-driven excitation modes in liquid methanol. United States: N. p., Web. doi:10.1038/s41598-017-10259-4.
Bellissima, Stefano, González, Miguel A., Bafile, Ubaldo, Cunsolo, Alessandro, Formisano, Ferdinando, De Panfilis, Simone, & Guarini, Eleonora. Switching off hydrogen-bond-driven excitation modes in liquid methanol. United States. doi:10.1038/s41598-017-10259-4.
Bellissima, Stefano, González, Miguel A., Bafile, Ubaldo, Cunsolo, Alessandro, Formisano, Ferdinando, De Panfilis, Simone, and Guarini, Eleonora. 2017. "Switching off hydrogen-bond-driven excitation modes in liquid methanol". United States. doi:10.1038/s41598-017-10259-4. https://www.osti.gov/servlets/purl/1413924.
@article{osti_1413924,
title = {Switching off hydrogen-bond-driven excitation modes in liquid methanol},
author = {Bellissima, Stefano and González, Miguel A. and Bafile, Ubaldo and Cunsolo, Alessandro and Formisano, Ferdinando and De Panfilis, Simone and Guarini, Eleonora},
abstractNote = {Hydrogen bonding plays an essential role on intermolecular forces, and consequently on the thermodynamics of materials defined by this elusive bonding character. It determines the property of a vital liquid as water as well as many processes crucial for life. The longstanding controversy on the nature of the hydrogen bond (HB) can be settled by looking at the effect of a vanishing HB interaction on the microscopic properties of a given hydrogen-bonded fluid. This task suits the capabilities of computer simulations techniques, which allow to easily switch off HB interactions. We then use molecular dynamics to study the microscopic properties of methanol, a prototypical HB liquid. Fundamental aspects of the dynamics of methanol at room temperature were contextualised only very recently and its rich dynamics was found to have striking analogies with that of water. The lower temperature (200 K) considered in the present study led us to observe that the molecular centre-of-mass dynamics is dominated by four modes. Most importantly, the computational ability to switch on and off hydrogen bonds permitted us to identify which, among these modes, have a pure HB-origin. This clarifies the role of hydrogen bonds in liquid dynamics, disclosing new research opportunities and unexplored interpretation schemes.},
doi = {10.1038/s41598-017-10259-4},
journal = {Scientific Reports},
number = 1,
volume = 7,
place = {United States},
year = {2017},
month = {8}
}