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Molecular dynamics studies of supercooled ethanol

Author
Sese, G.; Palomar, R.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2001-06
Volume
114
Number
22
First page
9975
Last page
9981
DOI
https://doi.org/10.1063/1.1371518 Open in new window
URL
http://aip.scitation.org/doi/abs/10.1063/1.1371518 Open in new window
Abstract
Molecular dynamics simulations have been performed to get some insight into the dynamical properties of supercooled ethanol. The temperature dependence of translational and reorientational dynamics of the system has been analyzed. For all the correlators under study, a two-step relaxation behavior has been encountered. For short times, there is an initial Gaussian decay. For very long times, the relaxation shows a nonexponential dependence. For intermediate times and for temperatures close to a ...
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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