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

Anno: 2003

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

Affiliazione autori: 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.

Giornale/Rivista: JOURNAL OF PHYSICS-CONDENSED MATTER

Volume: 15 (11)      Da Pagina: S1227  A: S1236

Parole chiavi: 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

Citazioni: 22
dati da “WEB OF SCIENCE” (of Thomson Reuters) aggiornati al: 2025-05-11
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