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(305) Production(s) de KOB W.
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New interaction potentials for alkali and alkaline-earth aluminosilicate glasses
Auteur(s): Sundararaman Siddharth, Huang Liping, Ispas S., Kob W.
(Article) Publié:
The Journal Of Chemical Physics, vol. 150 p.154505 (2019)
Texte intégral en Openaccess :
Ref HAL: hal-02121330_v1
DOI: 10.1063/1.5079663
WoS: 000465442100042
Exporter : BibTex | endNote
7 Citations
Résumé: We apply a recently developed optimization scheme to obtain effective potentials for alkali andalkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium asmodifiers. As input data for the optimization, we used the radial distribution functions of theliquid at high temperature generated by means of ab initio molecular dynamics simulations anddensity and elastic modulus of glass at room temperature from experiments. The new interactionpotentials are able to reproduce reliably the structure and various mechanical and vibrationalproperties over a wide range of compositions for binary silicates. We have tested these potentialsfor various ternary systems and find that they are transferable and can be mixed, thus allowing toreproduce and predict the structure and properties of multi-component glasses.
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Structure and dynamics of a polymer-nanoparticle composite
Auteur(s): Sorichetti V., Hugouvieux Virginie, Kob W.
Conference: Italian Soft Days (Padova, IT, 2018-09-13)
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Stretched and compressed exponentials in the relaxation dynamics of a metallic glass- forming melt
Auteur(s): Wu Zhen wei, Kob W., Wang Wei-hua, Xu Limei
(Article) Publié:
Nature Communications, vol. 9 p.5334 (2018)
Texte intégral en Openaccess :
Ref HAL: hal-01981718_v1
DOI: 10.1038/s41467-018-07759-w
WoS: WOS:000453441300002
Exporter : BibTex | endNote
14 Citations
Résumé: The dynamics of glass-forming systems shows a multitude of features that are absent innormal liquids, such as non-exponential relaxation and a strong temperature-dependence ofthe relaxation time. Connecting these dynamic properties to the microscopic structure of thesystem is challenging because of the presence of the structural disorder. Here we usecomputer simulations of a metallic glass-former to establish such a connection. By probingthe temperature and wave-vector dependence of the intermediate scattering function wefindthat the relaxation dynamics of the glassy melt is directly related to the local arrangement oficosahedral structures: Isolated icosahedra give rise to a liquid-like stretched exponentialrelaxation whereas clusters of icosahedra lead to a compressed exponential relaxation that isreminiscent to the one found in a solid. Our results show that in metallic glass-formers thesetwo types of relaxation processes can coexist and give rise to a dynamics that is surprisinglycomple
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Structuring and degrading polymer gels via catalytic reactions
Auteur(s): Hugouvieux Virginie, Kob W.
Conférence invité: Réunion plénière du GDR SLAMM (Solliciter LA Matière Molle) (Hyères, FR, 2018-11-12)
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