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(317) Production(s) de KOB W.

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On the medium-range order in silicate glass-formers: From standard two-body correlations to many-body correlations
Auteur(s): Kob W.
Conférence invité: 4th International Workshop on Challenges of MD simulations of Glasses and Amorphous Materials (Corning, US, 2023-07-13)
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Deformation and fracture of silicate glasses: New insights from atomistic simulations
Auteur(s): Kob W.
Conférence invité: GOMD 2023 (New Orleans, US, 2023-06-04)
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Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks 
Auteur(s): Sorichetti V., Ninarello A. S., Ruiz-Franco José, Hugouvieux Virginie, Zaccarelli Emanuela, Micheletti Cristian, Kob W., Rovigatti Lorenzo
(Article) Publié:
The Journal Of Chemical Physics, vol. 158 p.074905 (2023)
Texte intégral en Openaccess : 
Ref HAL: hal-04043309_v1
Ref Arxiv: 2211.04810
DOI: 10.1063/5.0134271
Ref. & Cit.: NASA ADS
Exporter : BibTex | endNote
Résumé: The elasticity of disordered and polydisperse polymer networks is a fundamental problem of soft matter physics that is still open. Here, we self-assemble polymer networks via simulations of a mixture of bivalent and tri- or tetravalent patchy particles, which result in an exponential strand length distribution analogous to that of experimental randomly cross-linked systems. After assembly, the network connectivity and topology are frozen and the resulting system is characterized. We find that the fractal structure of the network depends on the number density at which the assembly has been carried out, but that systems with the same mean valence and same assembly density have the same structural properties. Moreover, we compute the long-time limit of the mean-squared displacement, also known as the (squared) localization length, of the cross-links and of the middle monomers of the strands, showing that the dynamics of long strands is well described by the tube model. Finally, we find a relation connecting these two localization lengths at high density and connect the cross-link localization length to the shear modulus of the system.
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Creating bulk ultrastable glasses by random particle bonding 
Auteur(s): Ozawa M., Iwashita Yasutaka, Kob W., Zamponi Francesco
(Article) Publié:
Nature Communications, vol. 14 p.113 (2023)
Texte intégral en Openaccess : 
Ref HAL: hal-03929003_v1
PMID 36611023
Ref Arxiv: 2203.14604
DOI: 10.1038/s41467-023-35812-w
Ref. & Cit.: NASA ADS
Exporter : BibTex | endNote
Résumé: A recent breakthrough in glass science has been the synthesis of ultrastable glasses via physical vapor deposition techniques. These samples display enhanced thermodynamic, kinetic and mechanical stability, with important implications for fundamental science and technological applications. However, the vapor deposition technique is limited to atomic, polymer and organic glass-formers and is only able to produce thin film samples. Here, we propose a novel approach to generate ultrastable glassy configurations in the bulk, via random particle bonding, and using computer simulations we show that this method does indeed allow for the production of ultrastable glasses. Our technique is in principle applicable to any molecular or soft matter system, such as colloidal particles with tunable bonding interactions, thus opening the way to the design of a large class of ultrastable glasses.
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Electronic and vibrational properties of the surface of silica and sodium silicate glasses 
Auteur(s): Zhang Z., Kob W., Ispas S.
Conférence invité: GOMD 2022 (Baltimore, US, 2022-05-22)
Ref HAL: hal-04859503_v1
Exporter : BibTex | endNote
Résumé: We use ab initio molecular dynamics simulations to investigate the properties of the dry surface of pure silica and sodium silicateglasses. The surface layers are defined based on the atomic distributions along the direction perpendicular to the surfaces. We show that thesesurfaces have a higher concentration of dangling bonds as well as two-membered (2M) rings than the bulk samples. Increasing concentration of Na2O reduces the proportion of structural defects. From the vibrational density of states, one concludes that 2M rings have aunique vibrational signature at a frequency around 850 cm -1 , compatible with experimental findings. We also find that, due to the presence of surfaces, the atomic vibration in the $z-$direction is softer than for the two other directions. The electronic density of states shows clear the differences between the surface and interior and we can attribute these to specific structural units. The analysis of the electron localization function allows to get insight on the influence of local structure and the presence of Na on the nature of chemical bonding in the glasses.
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Equivalence of fluctuation-dissipation and Edwards' temperature in cyclically sheared granular systems 
Auteur(s): Zeng Zhikun, Zhang Shuyang, Zheng Xu, Xia Chengjie, Kob W. , Yuan Ye, Wang Yujie
(Article) Publié:
Physical Review Letters, vol. 129 p.228004 (2022)
Texte intégral en Openaccess : 
Ref HAL: hal-03877474_v1
Ref Arxiv: 2209.10473
DOI: 10.1103/PhysRevLett.129.228004
Ref. & Cit.: NASA ADS
Exporter : BibTex | endNote
Résumé: Using particle trajectory data obtained from x-ray tomography, we determine two kinds of effective temperatures in a cyclically sheared granular system. The first one is obtained from the fluctuation-dissipation theorem which relates the diffusion and mobility of lighter tracer particles immersed in the system. The second is the Edwards compactivity defined via the packing volume fluctuations. We find robust agreement between these two temperatures, independent of the type of the tracers, cyclic shear amplitudes, and particle surface roughness, giving therefore the first experimental evidence that the concept of effective temperature is valid in driven frictional granular systems.
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