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(317) Production(s) de KOB W.
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Computer Simulation of Silicate Glasses
Auteur(s): Kob W.
(Séminaires)
Condensed Matter Physics (Stugartt, Germany, FR), 2004-07-20 |
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Vibrational properties and first principles calculation of NMR spectra for a sodium tetrasilicate glass model : simulated vs. experimental spectra
Auteur(s): Ispas S., De Wispelaere S., Kob W., Zotov N., Charpentier T., Profeta M., Mauri F., Pickard C.J.
(Affiches/Poster)
Workshop on Dynamics in Viscous Liquids (Munich, Germany, FR), 2004-03-14 |
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Amorphous silica at surfaces and interfaces : Simulation studies
Auteur(s): Horbach J., Stühn T., Mischler M., Kob W., Binder K.
Conférence invité: High Performance Computing in Science and Engineering 2004 (Berlin, Germany, FR, 2004-10-04)
Actes de conférence: Springer, Berlin, vol. p.167-179 (2004)
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Chain conformation in thin polymer layers as revealed by simulations of ideal random walks
Auteur(s): Serghei A., Kremer F., Kob W.
(Article) Publié:
European Physical Journal E, vol. 12 p.143-146 (2003)
Résumé: A confinement-induced mode was discovered in thin cis-1,4-polyisoprene (PI) layers if the film thickness becomes comparable with the size of the PI coil (A. Serghei, F. Kremer, to be published in Phys. Rev. Lett.). It was assigned to the fluctuation of the terminal subchains which are formed by the immobilization of chain segments at the contact with a confining interface. In the present paper we discuss the results of simulations done in order to gain an additional insight into the nature of this novel relaxation process. It turns out that the simulations of the chains as pinned random walks reproduce most of the essential features observed in the experiment.
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The relaxation dynamics of a confined glassy simple liquid
Auteur(s): Scheidler P., Kob W., Binder K.
(Article) Publié:
European Physical Journal E, vol. 12 p.5-9 (2003)
Résumé: We use molecular-dynamics computer simulations to study the relaxation dynamics of a confined simple liquid. Two types of confining walls are considered: A rough wall and a smooth wall. The simulation is set up in such a way that the static properties of the confined system are identical to the ones of the bulk. Nevertheless, we find that upon cooling the relaxation dynamics of the confined systems differ strongly from the one of the bulk. In particular, we find that close to the rough/smooth wall this dynamics is slowed down/accelerated by orders of magnitude. Using these results we are able to extract a dynamical length scale of the system and we show that this length shows an Arrhenius dependence.
Commentaires: English Article 748YY
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Numeric simulations of the dynamics of liquids and glasses
Auteur(s): Kob W.
(Article) Publié:
Journal De Physique Iv (Proceedings), vol. 111 p.395-395 (2003)
Commentaires: French Article 723VR
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The dynamics of melts containing mobile ions: computer simulations of sodium silicates
Auteur(s): Horbach J., Kob W., Binder K.
(Article) Publié:
Journal Of Physics: Condensed Matter, vol. 15 p.S903-S908 (2003)
Résumé: We present the results of large-scale computer simulations in order to discuss the structural and dynamic properties of sodium silicate melts with the compositions (Na2O)2(SiO2) (NS2) and (Na2O)20(SiO2) (NS20). We show that, compared to silica (SiO2), these systems exhibit additional intermediate range order on intermediate length scales that stem from the tetrahedral network structure. By means of intermediate-scattering functions, we characterize the dynamics of sodium in the system under consideration. Whereas in NS2 the incoherent scattering functions for Na decay much faster to zero than the coherent ones for Na-Na, in NS20 this different behaviour of the incoherent and coherent functions is not very pronounced. On the other hand, the incoherent functions of the two systems share a very peculiar feature: their long-time decay can be described by a Kohlrausch law with a constant exponent beta for q > q(th) where q(th) is significantly below the location of the main peak in the static structure factor for the Na-Na correlations.
Commentaires: English Article Sp. Iss. SI 665YD
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