A molecular dynamics simulation has been performed to investigate the structure and the dynamics of liquid and supercooled metatoluidine. H-bonding and clustering has been shown to dominate the structure of the liquid. An extensive analysis of the cluster formation and of its relation with the characteristic prepeak of the static structure factor is given. It is shown that molecular association is strongly driven not only by H-bonds, but also by methyl-methyl interactions which favor specific cluster configurations. The liquid-glass transition has been followed through a calculation of the temperature variation of the molar specific heat and a mechanism has been suggested for the structural changes occurring at the phase transition. The librational dynamics of the system has been studied and recent optical Kerr effect measurements have been perfectly reproduced in a wide time regime.
Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine / Chelli, Riccardo; Cardini, Gianni; Procacci, Piero; Righini, Roberto; Califano, Salvatore. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 116:(2002), pp. 6205-6215. [10.1063/1.1454993]
Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine
CHELLI, RICCARDO;CARDINI, GIANNI;PROCACCI, PIERO;RIGHINI, ROBERTO;CALIFANO, SALVATORE
2002
Abstract
A molecular dynamics simulation has been performed to investigate the structure and the dynamics of liquid and supercooled metatoluidine. H-bonding and clustering has been shown to dominate the structure of the liquid. An extensive analysis of the cluster formation and of its relation with the characteristic prepeak of the static structure factor is given. It is shown that molecular association is strongly driven not only by H-bonds, but also by methyl-methyl interactions which favor specific cluster configurations. The liquid-glass transition has been followed through a calculation of the temperature variation of the molar specific heat and a mechanism has been suggested for the structural changes occurring at the phase transition. The librational dynamics of the system has been studied and recent optical Kerr effect measurements have been perfectly reproduced in a wide time regime.File | Dimensione | Formato | |
---|---|---|---|
J.Chem.Phys.-y02_v116_p6205.pdf
Accesso chiuso
Descrizione: Articolo principale
Tipologia:
Pdf editoriale (Version of record)
Licenza:
Tutti i diritti riservati
Dimensione
260 kB
Formato
Adobe PDF
|
260 kB | Adobe PDF | Richiedi una copia |
I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.