Structural transitions in interionic force models of liquid AlCl3 (Articolo in rivista)

Type
Label
  • Structural transitions in interionic force models of liquid AlCl3 (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Ruberto, R; Pastore, G; Tosi, MP (2008)
    Structural transitions in interionic force models of liquid AlCl3
    in Physics and chemistry of liquids (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ruberto, R; Pastore, G; Tosi, MP (literal)
Pagina inizio
  • 548 (literal)
Pagina fine
  • 563 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 46 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Pastore, G.] Dipartimento Fis Teor Univ, I-34100 Trieste, Italy; [Ruberto, R.] CNISM, I-98166 Messina, Italy; [Ruberto, R.] Dipartimento Fis Univ, I-98166 Messina, Italy; [Pastore, G.] CNR INFM DEMOCRITOS Natl Simulat Ctr, I-34100 Trieste, Italy; [Tosi, M. P.] Scuola Normale Super Pisa, I-56126 Pisa, Italy; [Tosi, M. P.] NEST CNR INFM, I-56126 Pisa, Italy (literal)
Titolo
  • Structural transitions in interionic force models of liquid AlCl3 (literal)
Abstract
  • \"We present molecular dynamics simulation of an interionic force model of liquid AlCl3 along a few paths in the temperature-density plane. These paths include (1) an isobar and an isochore starting from the experimental standard freezing point (SFP), and (2) high-temperature isotherms starting from the isochore passing through the SFP. Our calculations show: the dissociation of dimers and higher molecular clusters into monomers with increasing temperature both along the experimental atmospheric pressure isobar and along the SFP isochore; and the pressure-induced molecular-to-ionic (MI) transition accompanied by, or followed by, solidification on increasing density along the two isotherms. The high-pressure solid structure is of the same layer type, with 6-fold coordinated metal ions, met at standard pressure. Crossing of the mean square displacements of the two ionic species provides a clear signal of the MI transition in the liquid. We discuss the consistency of our results with recent X-ray diffraction experiments on AlCl3 under pressure.\" (literal)
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