TITLE

Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine

AUTHOR(S)
Chelli, Riccardo; Cardini, Gianni; Procacci, Piero; Righini, Roberto; Califano, Salvatore
PUB. DATE
April 2002
SOURCE
Journal of Chemical Physics;4/8/2002, Vol. 116 Issue 14, p6205
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
6407963

 

Related Articles

  • Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations. Qvist, Johan; Schober, Helmut; Halle, Bertil // Journal of Chemical Physics;4/14/2011, Vol. 134 Issue 14, p144508 

    One of the outstanding challenges presented by liquid water is to understand how molecules can move on a picosecond time scale despite being incorporated in a three-dimensional network of relatively strong H-bonds. This challenge is exacerbated in the supercooled state, where the dramatic...

  • Normal mode analysis of liquid CS2: Velocity correlation functions and self-diffusion constants. Moore, P.; Keyes, T. // Journal of Chemical Physics;5/1/1994, Vol. 100 Issue 9, p6709 

    Normal mode analysis (NMA) is applied in a molecular-dynamics simulation of liquid CS2, modeled with a potential including internal degrees of freedom. The entire supercooled liquid range, from the glass transition at 100 K to melting at 165 K, and the normal liquid from 165 to 293 K, are...

  • Fickian crossover and length scales from two point functions in supercooled liquids. Stariolo, Daniel A.; Fabricius, Gabriel // Journal of Chemical Physics;8/14/2006, Vol. 125 Issue 6, p064505 

    Particle motion of a Lennard-Jones supercooled liquid near the glass transition is studied by molecular dynamics simulations. We analyze the wave vector dependence of relaxation times in the incoherent self-scattering function and show that at least three different regimes can be identified and...

  • Local polymer dynamics under strong connectivity constraints: The dendrimer case. Karatasos, K.; Lyulin, A. V. // Journal of Chemical Physics;11/14/2006, Vol. 125 Issue 18, p184907 

    The characteristics of local motion are explored by molecular dynamics simulations in a series of AB2-type dendrimer melts. Systems of generations 3–5 were simulated in a wide temperature range, allowing the assessment of effects associated with molecular size, proximity to the detected...

  • A molecular dynamics study of methanol near the liquid–glass transition. Sindzingre, Philippe; Klein, Michael L. // Journal of Chemical Physics;3/15/1992, Vol. 96 Issue 6, p4681 

    Molecular dynamics simulations of supercooled liquid and glassy methanol are presented, based on an intermolecular potential derived from liquid data. In the supercooled liquid, atom–atom distribution functions for the methyl groups reveal a split first peak that might be observed with...

  • Structural studies of an organic liquid through the glass transition. Leheny, Robert L.; Menon, Narayanan; Nagel, Sidney R.; Long Price, David; Suzuya, Kentaro; Thiyagarajan, P. // Journal of Chemical Physics;11/1/1996, Vol. 105 Issue 17, p7783 

    We have performed neutron diffraction experiments on deuterated propylene glycol, an organic glass former, at temperatures ranging from where its dynamical response approaches that of normal liquids to below the point where relaxation times appear to diverge. Our studies extend over a very broad...

  • Linking Slow Dynamics and Local Structure in Simple Models of Glass-Forming Liquids. Coslovich, D.; Pastore, G. // AIP Conference Proceedings;7/7/2008, Vol. 1027 Issue 1, p1321 

    Establishing a relation between the dynamical features of supercooled liquids, their structural properties and the nature of intermolecular interactions is a key issue in the description of the glass transition. To investigate this point we perform molecular dynamics simulations for three model...

  • A macroscopic model that connects the molar excess entropy of a supercooled liquid near its glass transition temperature to its viscosity. Matsuoka, Hiroshi // Journal of Chemical Physics;11/28/2012, Vol. 137 Issue 20, p204506 

    For a deeply supercooled liquid near its glass transition temperature, we suggest a possible way to connect the temperature dependence of its molar excess entropy to that of its viscosity by constructing a macroscopic model, where the deeply supercooled liquid is assumed to be a mixture of...

  • Time versus temperature rescaling for coarse grain molecular dynamics simulations. Accary, J. B.; Teboul, V. // Journal of Chemical Physics;3/7/2012, Vol. 136 Issue 9, p094502 

    Coarse graining procedures are intended to well reproduce the structure of a material while increasing the simulations efficiency. However, the dynamics usually accelerates with coarse graining and a scaling procedure has to be used for dynamical data calculations. Most often a simple...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics