The potential energy landscape in the Lennard-Jones binary mixture model

Year: 2003

Authors: Sampoli M., Benassi P., Eramo R., Angelani L., Ruocco G.

Autors Affiliation: Dipartimento di Energetica and INFM, Universita di Firenze, Via Santa Marta 3, I-5019 Firenze, Italy; Dipartimento di Fisica and INFM, Universita di L

Abstract: The potential energy landscape in the Kob-Andersen Lennard-Jones binary mixture model has been studied carefully from the liquid down to the supercooled regime, from T = 2 down to 0.46. One thousand independent configurations along the time evolution locus have been examined at each temperature investigated. From the starting configuration, we searched for the nearest saddle (or quasi-saddle),and minimum of the potential energy. The vibrational densities of states for the starting and the two derived configurations have been evaluated. Besides the number of negative eigenvalues of the saddles other quantities show some signature of the approach of the dynamical arrest temperature.


Volume: 15 (11)      Pages from: S1227  to: S1236

KeyWords: Eigenvalues and eigenfunctions; Electronic density of states; Liquids; Molecular vibrations; Potential energy; Supercooling; Temperature, Lennard Jones binary mixture model; Potential energy landscape, Binary mixtures
DOI: 10.1088/0953-8984/15/11/340

Citations: 22
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