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Equilibrium simulations of
supercooled liquids beyond
laboratory timescales
Auteur(s): Berthier L.
(Séminaires)
University of Madison Wisconsin (Madison, US), 20180313 


Configurational entropy of polydisperse supercooled liquids
Auteur(s): Ozawa M., Parisi Giorgio, Berthier L.
(Article) Publié:
The Journal Of Chemical Physics, vol. p.154501 (2018)
Texte intégral en Openaccess :
Ref HAL: hal01924508_v1
Ref Arxiv: 1805.06017
DOI: 10.1063/1.5040975
WoS: 000448216600025
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11 Citations
Résumé: We propose a computational method to measure the configurational entropy in generic polydisperse glassformers. In particular, our method resolves issues related to the diverging mixing entropy term due to a continuous polydispersity. The configurational entropy is measured as the difference between the welldefined fluid entropy and a more problematic glass entropy. We show that the glass entropy can be computed by a simple generalisation of the FrenkelLadd thermodynamic integration method, which includes permutations of the particle diameters. This approach automatically provides a physically meaningful mixing entropy, and includes contributions that are not purely vibrational. The proposed configurational entropy is thus devoid of conceptual and technical difficulties due to continuous polydispersity, while being conceptually closer and technically simpler than alternative free energy approaches.
Commentaires: 11 pages, 4 figures. Réf Journal: J. Chem. Phys. 149, 154501 (2018)



Glass transition of soft colloids
Auteur(s): Philippe A. M., Truzzolillo D., Galvanmyoshi Julian, DieudonneGeorge P., Trappe Veronique, Berthier L., Cipelletti L.
(Article) Publié:
Physical Review E, vol. 97 p.040601 (2018)
Texte intégral en Openaccess :
PMID 29758608
DOI: 10.1103/PhysRevE.97.040601
WoS: WOS:000429636700001
30 Citations
Résumé: We explore the glassy dynamics of soft colloids using microgels and charged particles interacting by steric and screened Coulomb interactions, respectively. In the supercooled regime, the structural relaxation time τα of both systems grows steeply with volume fraction, reminiscent of the behavior of colloidal hard spheres. Computer simulations confirm that the growth of τα on approaching the glass transition is independent of particle softness. By contrast, softness becomes relevant at very large packing fractions when the system falls out of equilibrium. In this nonequilibrium regime, τα depends surprisingly weakly on packing fraction, and time correlation functions exhibit a compressed exponential decay consistent with stressdriven relaxation. The transition to this novel regime coincides with the onset of an anomalous decrease in local order with increasing density typical of ultrasoft systems. We propose that these peculiar dynamics results from the combination of the nonequilibrium aging dynamics expected in the glassy state and the tendency of colloids interacting through soft potentials to refluidize at high packing fractions.



Discontinuous shear thickening in Brownian suspensions
Auteur(s): Kawasaki T., Berthier L.
(Article) Publié:
Physical Review E, vol. 98 p.012609 (2018)
Texte intégral en Openaccess :
Ref HAL: hal01877609_v1
Ref Arxiv: 1804.06800
DOI: 10.1103/PhysRevE.98.012609
WoS: WOS:000440141300011
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10 Citations
Résumé: Discontinuous shearthickening in dense suspensions naturally emerges from the activation of frictional forces by shear flow in nonBrownian systems close to jamming. Yet, this physical picture is incomplete as most experiments study soft colloidal particles subject to thermal fluctuations. To characterise discontinuous shearthickening in colloidal suspensions we use computer simulations to provide a complete description of the competition between athermal jamming, frictional forces, thermal motion, particle softness, and shear flow. We intentionally neglect hydrodynamics, electrostatics, lubrication, and inertia, but can nevertheless achieve quantitative agreement with experimental findings. In particular, shearthickening corresponds to a crossover between frictionless and frictional jamming regimes which is controlled by thermal fluctuations and particle softness and occurs at a softness dependent P\'eclet number. We also explore the consequences of our findings for constant pressure experiments, and critically discuss the reported emergence of `Sshaped' flow curves. Our work provides the minimal ingredients to quantitatively interpret a large body of experimental work on discontinuous shearthickening in colloidal suspensions.
Commentaires: 17 pages, 9 figures. Accepted for publication in Phys. Rev. E. Réf Journal: Phys. Rev. E 98, 012609 (2018)



A random critical point separates brittle and ductile yielding transitions in amorphous materials
Auteur(s): Ozawa M., Berthier L., Biroli Giulio, Rosso Alberto, Tarjus Gilles
(Article) Publié:
Proceedings Of The National Academy Of Sciences Of The United States Of America, vol. p.6656 (2018)
Texte intégral en Openaccess :
Ref HAL: hal01825140_v1
Ref Arxiv: 1803.11502
DOI: 10.1073/pnas.1806156115
WoS: 000436245000061
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65 Citations
Résumé: We combine an analytically solvable meanfield elastoplastic model with molecular dynamics simulations of a generic glassformer to demonstrate that, depending on their preparation protocol, amorphous materials can yield in two qualitatively distinct ways. We show that wellannealed systems yield in a discontinuous brittle way, as metallic and molecular glasses do. Yielding corresponds in this case to a firstorder nonequilibrium phase transition. As the degree of annealing decreases, the firstorder character becomes weaker and the transition terminates in a secondorder critical point in the universality class of an Ising model in a random field. For even more poorly annealed systems, yielding becomes a smooth crossover, representative of the ductile rheological behavior generically observed in foams, emulsions, and colloidal glasses. Our results show that the variety of yielding behavior found in amorphous materials does not result from the diversity of particle interactions or microscopic dynamics {\it per se}, but is instead unified by carefully considering the role of the initial stability of the system.
Commentaires: 15 pages, 14 figures. V2: Accepted for publication in Proc. Natl. Acad. Sci. USA. Réf Journal: Proc. Natl. Acad. Sci. USA 115, 6656 (2018)



Local order and crystallization of dense polydisperse hard spheres
Auteur(s): Coslovich D., Ozawa M., Berthier L.
(Article) Publié:
Journal Of Physics: Condensed Matter, vol. 30 p.144004 (2018)
Texte intégral en Openaccess :
Ref HAL: hal01767275_v1
Ref Arxiv: 1801.09638
DOI: 10.1088/1361648X/aab0c9
WoS: WOS:000427389700004
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14 Citations
Résumé: Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap for a class of models of size polydisperse fluids, which we successfully equilibrate beyond laboratory time scales by means of the swap Monte Carlo algorithm. In this contribution, we study the interplay between compositional and geometric local orders in a model of polydisperse hard spheres equilibrated with this algorithm. Local compositional order has a weak state dependence, while local geometric order associated to icosahedral arrangements grows more markedly but only at very high density. We quantify the correlation lengths and the degree of sphericity associated to icosahedral structures and compare these results to those for the Wahnström LennardJones mixture. Finally, we analyze the structure of very dense samples that partially crystallized following a pattern incompatible with conventional fractionation scenarios. The crystal structure has the symmetry of aluminum diboride and involves a subset of small and large particles with size ratio approximately equal to 0.5.



Discontinuous fluidisation transition in assemblies of activelydeforming particles: A new paradigm for collective motion in dense active materials
Auteur(s): Tjhung E., Berthier L.
(Article) Publié:
Physical Review E: Statistical, Nonlinear, And Soft Matter Physics, vol. 96 p.050601 (2017)
Texte intégral en Openaccess :
Ref HAL: hal01685076_v1
Ref Arxiv: 1607.01734
DOI: 10.1103/PhysRevE.96.050601
WoS: 000416028000001
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12 Citations
Résumé: Tracking experiments in dense biological tissues reveal a diversity of sources f or local energy injection at the cell scale. The effect of cell motility has been largely studied, but much less is known abo ut the effect of the observed volume fluctuations of individual cells. We devise a simple microscopic model of `activelydeforming' particles where local fluctuations of the particle size constitute a unique source of motion. We demonstrate that collective motion can emerge under the sole influence of such active volume fluctuations. We interpret the onset of diffusive motion as a nonequilibrium firstorder phase transition, which arises at a welldefined amplitude of selfdeformation. This behaviour contrasts with the glassy dynamics produced by selfpropulsion, but resembles the mechanical response of soft solids under mechanical deformation. It thus constitutes the first example of active yielding transition.
Commentaires: 5 pages, 3 figs. Réf Journal: Phys. Rev. E 96, 050601 (2017)
