Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface
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چکیده
منابع مشابه
Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface.
The connection between isobaric fragility and the properties of high-order stationary points of the potential energy surface in different supercooled Lennard-Jones mixtures was investigated. The increase of effective activation energies upon supercooling appears to be driven by the increase of average potential energy barriers measured by the energy dependence of the fraction of unstable modes....
متن کاملUnderstanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures.
The existence of systematic variations of isobaric fragility in different supercooled Lennard-Jones binary mixtures is revealed by molecular dynamics simulations. The connection between fragility and local structures in the bulk is analyzed by means of a Voronoi construction. It is found that clusters of particles belonging to locally preferred structures form slow, long-lived domains, whose sp...
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Walter Kob,1 Claudio Donati,2 Steven J. Plimpton,3 Peter H. Poole,4 and Sharon C. Glotzer2 1Institut für Physik, Johannes Gutenberg-Universität, Staudinger Weg 7, D-55099 Mainz, Germany 2Center for Theoretical and Computational Materials Science, and Polymers Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 3Parallel Computational Sciences Department, Sandi...
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We report results of calculations of the second through sixth virial coefficients for four prototype Lennard-Jones (LJ) mixtures that have been the subject of previous studies in the literature. Values are reported for temperatures ranging from T=0.6 to T=10.0, where here the temperature is given units of the LJ energy parameter of one of the components. Thermodynamic stability of the mixtures ...
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The manner in which the intermolecular potential u(r) governs structural relaxation in liquids is a long standing problem in condensed matter physics. Herein, we show, in agreement with recent experimental results, that diffusion coefficients for simulated Lennard-Jones m-6 liquids (8 < or = m < or = 36) in normal and moderately supercooled states are a unique function of the variable rhogamma/...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2007
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2773720