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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Benzerara, Olivier
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Publications (6/6 displayed)
- 2022Role of torsional potential in chain conformation, thermodynamics, and glass formation of simulated polybutadiene meltscitations
- 2018Shear-stress fluctuations and relaxation in polymer glassescitations
- 2017Numerical determination of shear stress relaxation modulus of polymer glassescitations
- 2012Mechanical behavior of linear amorphous polymers: Comparison between molecular dynamics and finite-element simulationscitations
- 2010Molecular dynamics simulations as a way to investigate the local physics of contact mechanics: a comparison between experimental data and numerical resultscitations
- 2010Molecular dynamics simulations of the chain dynamics in monodisperse oligomer melts and of the oligomer tracer diffusion in an entangled polymer matrixcitations
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article
Role of torsional potential in chain conformation, thermodynamics, and glass formation of simulated polybutadiene melts
Abstract
International audience ; For polymer chains, the torsional potential is an important intramolecular energy influencing chain flexibility and segmental dynamics. Through molecular dynamics simulations of an atomistic model for melts of cis– trans-1,4-polybutadiene (PBD), we explore the effect of the torsions on conformational properties (bond vector correlations and mean-square internal distances), fundamental thermodynamic quantities (density, compressibility, internal energy, and specific heat), and glass transition temperature T g . This is achieved by systematically reducing the strength of the torsional potential, starting from the chemically realistic chain (CRC) model with the full potential toward the freely rotating chain (FRC) model without the torsional potential. For the equilibrium liquid, we find that the effect of the torsions on polymer conformations is very weak. Still weaker is the influence on the monomer density ρ and isothermal compressibility κ T of the polymer liquid, both of which can be considered as independent of the torsional potential. We show that a van der Waals-like model proposed by Long and Lequeux [Eur. Phys. J. E 4, 371 (2001)] allows us to describe very well the temperature ( T) dependence of ρ and κ T . We also find that our data obey the linear relation between [Formula: see text] and 1/ T (with the Boltzmann constant k B ) that has recently been predicted and verified on the experiment by Mirigian and Schweizer [J. Chem. Phys. 140, 194507 (2014)]. For the equilibrium liquid, simulations result in a specific heat, at constant pressure and at constant volume, which increases on cooling. This T dependence is opposite to the one found experimentally for many polymer liquids, including PBD. We suggest that this difference between simulation and experiment may be attributed to quantum effects due to hydrogen atoms and backbone vibrations, which, by construction, are not included in the classical united-atom model employed here. Finally, we also determine T g from the ...