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Microscopic dynamics of supercooled low weight alcohols

Author
Palomar, R.; Sese, G.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2010-07-28
Volume
133
Number
4
First page
044501
Last page
044508
DOI
https://doi.org/10.1063/1.3466749 Open in new window
Repository
http://hdl.handle.net/2117/10156 Open in new window
URL
http://jcp.aip.org/resource/1/jcpsa6/v133/i4/p044501_s1 Open in new window
Abstract
Dynamical properties of low weight alcohols have been analyzed both in the liquid and the supercooled states. Realistic interatomic potential models for methanol and ethanol have been used. The influence of temperature on the hydrogen-bonded structure has been undertaken. Remarkable similarities have been obtained in both systems. Velocity autocorrelation functions have been evaluated for molecules participating in zero, one, and two hydrogen bonds at a wide range of temperatures. A backscatteri...
Citation
Palomar, R.; Sesé, G. Microscopic dynamics of supercooled low weight alcohols. "The Journal of Chemical Physics", 28 Juliol 2010, vol. 133, núm. 4, p. 044501-044508.
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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