Institut Charles Sadron Membre

Journal articles

titre

Molecular Simulations of Controlled Polymer Crystallization in Polyethylene

auteur

William S Fall, Jörg Baschnagel, Olivier Benzerara, Olivier Lhost, Hendrik Meyer

article

ACS Macro Letters, 2023, 12 (6), pp.808-813. ⟨10.1021/acsmacrolett.3c00146⟩

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Multilamella polymer crystals are grown from the melt for the first time, in molecular dynamics simu .....

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DOI : 10.1021/acsmacrolett.3c00146

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titre

Role of torsional potential in chain conformation, thermodynamics, and glass formation of simulated polybutadiene melts

auteur

F. Demydiuk, M. Solar, H. Meyer, O. Benzerara, W. Paul, J. Baschnagel

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The Journal of Chemical Physics, 2022, 156 (23), pp.234902. ⟨10.1063/5.0094536⟩

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For polymer chains, the torsional potential is an important intramolecular energy influencing chain .....

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DOI : 10.1063/5.0094536

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Theory of length-scale dependent relaxation moduli and stress fluctuations in glass-forming and viscoelastic liquids

auteur

L. Klochko, J. Baschnagel, J. Wittmer, H. Meyer, O. Benzerara, Alexander Semenov

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The Journal of Chemical Physics, 2022, 156 (16), pp.164505. ⟨10.1063/5.0085800⟩

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The spatiotemporal correlations of the local stress tensor in supercooled liquids are studied both t .....

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DOI : 10.1063/5.0085800

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Ripple-like instability in the simulated gel phase of finite size phosphocholine bilayers

auteur

Vivien Walter, Céline Ruscher, Adrien Gola, Carlos M Marques, Olivier Benzerara, Fabrice Thalmann

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Biochimica et Biophysica Acta:Biomembranes, 2021, 1863 (11), pp.183714. ⟨10.1016/j.bbamem.2021.183714⟩

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Atomistic molecular dynamics simulations have reached a degree of maturity that makes it possible to .....

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DOI : 10.1016/j.bbamem.2021.183714

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MLLPA: A Machine Learning-assisted Python module to study phase-specific events in lipid membranes

auteur

Vivien Walter, Céline Ruscher, Olivier Benzerara, Fabrice Thalmann

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Journal of Computational Chemistry, 2021, ⟨10.1002/jcc.26508⟩

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MLLPA is a new Python 3 module developed to analyse phase domains in a lipid membrane based on lipid .....

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DOI : 10.1002/jcc.26508

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titre

Composition fluctuations in polydisperse liquids: Glasslike effects well above the glass transition

auteur

Liudmyla Klochko, Jörg Baschnagel, Joachim Paul Wittmer, Olivier Benzerara, Céline Ruscher, Alexander Semenov

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Physical Review E , 2020, 102 (4), pp.042611. ⟨10.1103/PhysRevE.102.042611⟩

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We study a 2-dimensional glassforming system of slightly polydisperse LJ particles using MD simulati .....

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DOI : 10.1103/PhysRevE.102.042611

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The role of shape disorder in the collective behaviour of aligned fibrous matter

auteur

Salvatore Salamone, Nava Weingort Schulmann, Olivier Benzerara, Hendrik Meyer, Thierry Charitat, Carlos Marques

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Soft Matter, 2019, 15 (12), pp.2657-2665. ⟨10.1039/C8SM01896K⟩

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We study the compression of bundles of aligned macroscopic fibers with intrinsic shape disorder, as .....

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DOI : 10.1039/C8SM01896K

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Continuous-time random-walk approach to supercooled liquids: Self-part of the van Hove function and related quantities

auteur

J. Helfferich, J. Brisch, Hendrik Meyer, Olivier Benzerara, F. Ziebert, Jean Farago, Jörg Baschnagel

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European Physical Journal E: Soft matter and biological physics, 2018, 41 (6), ⟨10.1140/epje/i2018-11680-1⟩

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DOI

DOI : 10.1140/epje/i2018-11680-1

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Shear-stress fluctuations and relaxation in polymer glasses

auteur

Ivan Kriuchevskyi, Joachim P Wittmer, Hendrik Meyer, Olivier Benzerara, Jörg Baschnagel

article

Physical Review E , 2018, 97 (1), pp.012502. ⟨10.1103/PhysRevE.97.012502⟩

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We investigate by means of molecular dynamics simulation a coarse-grained polymer glass model focusi .....

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DOI : 10.1103/PhysRevE.97.012502

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Shear-stress fluctuations and relaxation in polymer glasses

auteur

I. Kriuchevskyi, J. P. Wittmer, H. Meyer, O. Benzerara, J. Baschnagel

article

Physical Review E , 2018, 97 (1), pp.012502. ⟨10.1103/PhysRevE.97.012502⟩

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We investigate by means of molecular dynamics simulation a coarse-grained polymer glass model focusi .....

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DOI

DOI : 10.1103/PhysRevE.97.012502

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Journal articles

titre

Numerical determination of shear stress relaxation modulus of polymer glasses

auteur

Ivan Kriuchevskyi, Joachim Wittmer, Olivier Benzerara, Hendrik Meyer, Jörg Baschnagel

article

European Physical Journal E: Soft matter and biological physics, 2017, 40 (4), ⟨10.1140/epje/i2017-11535-3⟩

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Focusing on simulated polymer glasses well below the glass transition, we confirm the validity and t .....

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DOI

DOI : 10.1140/epje/i2017-11535-3

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titre

Marginally compact hyperbranched polymer trees

auteur

M. Dolgushev, J. Wittmer, A. Johner, O. Benzerara, H. Meyer, J. Baschnagel

article

Soft Matter, 2017, 13 (13), pp.2499-2512. ⟨10.1039/C7SM00243B⟩

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DOI

DOI : 10.1039/C7SM00243B

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titre

Fluctuation-dissipation relation between shear stress relaxation modulus and shear stress autocorrelation function revisited

auteur

J. P. Wittmer, H. Xu, O. Benzerara, J. Baschnagel

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Molecular Physics, 2015, 113 (17-18, SI), pp.2881-2893. ⟨10.1080/00268976.2015.1023225⟩

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The shear stress relaxation modulus G(t) may be determined from the shear stress (tau) over cap (t) .....

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DOI : 10.1080/00268976.2015.1023225

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Journal articles

titre

Mechanical behavior of linear amorphous polymers: Comparison between molecular dynamics and finite-element simulations

auteur

Mathieu Solar, Hendrik Meyer, Christian Gauthier, Christophe Fond, Olivier Benzerara, Robert Schirrer, Jörg Baschnagel

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Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2012, 85, ⟨10.1103/PhysRevE.85.021808⟩

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This paper studies the rheology of weakly entangled polymer melts and films in the glassy domain and .....

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DOI : 10.1103/PhysRevE.85.021808

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titre

Molecular dynamics simulations of the scratch test on linear amorphous polymer surfaces: A study of the local friction coefficient

auteur

Mathieu Solar, Christian Gauthier, Jörg Baschnagel, H. Meyer, O. Benzerara, R. Schirrer

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Wear, 2011, 271 (11-12), pp.2751-2758. ⟨10.1016/j.wear.2011.05.026⟩

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This work presents a mechanical analysis of tangential contact using molecular dynamics simulations. .....

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Journal articles

DOI

DOI : 10.1016/j.wear.2011.05.026

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titre

Molecular dynamics simulations as a way to investigate the local physics of contact mechanics: a comparison between experimental data and numerical results

auteur

M Solar, H Meyer, C Gauthier, O Benzerara, H Pelletier, R Schirrer, J Baschnagel

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Journal of Physics D: Applied Physics, 2010, 43 (45), pp.455406. ⟨10.1088/0022-3727/43/45/455406⟩

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In this work, a mechanical analysis of normal contact using molecular dynamics (MD) simulations is p .....

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DOI

DOI : 10.1088/0022-3727/43/45/455406

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titre

Molecular dynamics simulations of the chain dynamics in monodisperse oligomer melts and of the oligomer tracer diffusion in an entangled polymer matrix

auteur

M. Durand, H. Meyer, O. Benzerara, J. Baschnagel, Olivier Vitrac

article

The Journal of Chemical Physics, 2010, 132 (19), pp.194902. ⟨10.1063/1.3420646⟩

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The apparent analogy between the self-diffusion of linear oligomers in monodisperse systems, 2 up to .....

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DOI

DOI : 10.1063/1.3420646

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