Microscopic dynamics of supercooled low weight alcohols
PublisherAmerican Institute of Physics (AIP)
Rights accessRestricted access - publisher's policy
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 backscattering area preceded by a shoulder has been identified as a signature of this function when evaluated for the subset of molecules that participate in two hydrogen bonds. Memory functions have also been evaluated. Their initial decay depends only slightly upon temperature. A more marked temperature dependence is observed for the nonassociated molecules. For them, reasonable agreement with the mode-coupling approach predictions has been encountered.
CitationPalomar, 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.
|microscopic dynamics.pdf||168.1Kb||Restricted access|