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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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| Blanpain, Bart |
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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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Carbone, Paola
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2019Calculation of the work of adhesion of polyisoprene on graphite by molecular dynamics simulationscitations
- 2019Amphiphilic copolymers change the nature of the ordered-to-disordered phase transition of lipid membranes from discontinuous to continuouscitations
- 2018Computational Characterisation of Dried and Hydrated Graphene Oxide Membranescitations
- 2017Reversible structural transition in nanoconfined icecitations
- 2009Backmapping coarse-grained polymer models under sheared nonequilibrium conditionscitations
- 2009Backmapping coarse-grained polymer models under sheared nonequilibrium conditionscitations
- 2008Hydrogen bonding and dynamic crossover in polyamide-66: A molecular dynamics simulation studycitations
- 2007Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamicscitations
- 2006Glass transition temperature and chain flexibility of ethylene-norbornene copolymers from molecular dynamics simulationscitations
- 2003Ab initio molecular modeling of 13C NMR chemical shifts of polymers. 2. Propene-norbornene copolymerscitations
- 2002Ab initio molecular modeling of 13C NMR chemical shifts of polymers. 1. Ethylene-norbornene copolymerscitations
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article
Hydrogen bonding and dynamic crossover in polyamide-66: A molecular dynamics simulation study
Abstract
Using molecular dynamics simulations, we study the hydrogen bond dynamics and thermodynamics of the bulk of polyamide-66 over a broad temperature range (300-600 K). We show that different dynamic properties (the structure relaxation time, the orientational time correlation function of the amide groups, and the self-diffusion coefficient) of unentangled polyamide-66 undertake a crossover transition in the same small temperature range (∼ 413 K) above the experimental glass transition temperature (350 K). The data can be fitted to a Vogel-Fulcher-Tammann law when T > 413 K and to an Arrhenius equation when T <413 K. Our results show that the global dynamics of polyamide-66 is intimately related to the relaxation of the hydrogen bond network formed among the amide groups. The presence of a dynamic crossover at a temperature slightly higher than the glass transition one is in agreement with the more recent experimental data and glass theories. © 2008 American Chemical Society.