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Orientational dynamics in methanol: influence of temperature and hydrogen bonding

Author
Ortiz de Urbina, J.; Sese, G.
Type of activity
Journal article
Journal
Journal of molecular liquids
Date of publication
2020-03-01
Volume
301
First page
112374:1
Last page
112374:5
DOI
10.1016/j.molliq.2019.112374
Repository
http://hdl.handle.net/2117/180782 Open in new window
URL
https://www.sciencedirect.com/science/article/abs/pii/S0167732219342680?via%3Dihub Open in new window
Abstract
Rotational diffusion has been investigated in methanol by means of molecular dynamics simulations at several temperatures, approaching the supercooled state. Angular velocity autocorrelation functions in the molecule-fixed coordinate frame have been evaluated, and the principal components of the rotational diffusion tensor have been obtained. Rotational dynamics of molecules belonging to different hydrogen-bonded states has also been analyzed. It has been found that out-of-plane rotation is favo...
Citation
Ortiz de Urbina, J.; Sese, G. Orientational dynamics in methanol: influence of temperature and hydrogen bonding. "Journal of molecular liquids", 1 Març 2020, vol. 301, p. 112374:1-112374:5.
Keywords
Methanol, Molecular dynamics, Reorientation, Rotational diffusion
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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