| People | Locations | Statistics |
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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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Dyre, Jeppe C.
Roskilde University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (22/22 displayed)
- 2024Estimating melting curves for Cu and Al from simulations at a single state pointcitations
- 2022Rheological model for the alpha relaxation of glass-forming liquids and its comparison to data for DC704 and DC705citations
- 2021Does mesoscopic elasticity control viscous slowing down in glassforming liquids?citations
- 2021Effectively one-dimensional phase diagram of CuZr liquids and glassescitations
- 2021Generalized hydrodynamics of the Lennard-Jones liquid in view of hidden scale invariancecitations
- 2021Identity of the local and macroscopic dynamic elastic responses in supercooled 1-propanolcitations
- 2019Crystallization Instability in Glass-Forming Mixturescitations
- 2018ROSE bitumencitations
- 2017Model for the alpha and beta shear-mechanical properties of supercooled liquids and its comparison to squalane datacitations
- 2017Connection between fragility, mean-squared displacement and shear modulus in two van der Waals bonded glass-forming liquidscitations
- 2016Freezing and melting line invariants of the Lennard-Jones systemcitations
- 2015Communication: Direct tests of single-parameter agingcitations
- 2015A review of experiments testing the shoving modelcitations
- 2013Four-component united-atom model of bitumencitations
- 2013Mechanical spectra of glass-forming liquids. I. Low-frequency bulk and shear moduli of DC704 and 5-PPE measured by piezoceramic transducerscitations
- 2013Mechanical spectra of glass-forming liquids. II. Gigahertz-frequency longitudinal and shear acoustic dynamics in glycerol and DC704 studied by time-domain Brillouin scatteringcitations
- 2012‘‘Cooling by Heating’’- Demonstrating the Significance of the Longitudinal Specific Heatcitations
- 2007Hopping models for ion conduction in noncrystals
- 2006Elastic models for the non-Arrhenius viscosity of glass-forming liquidscitations
- 2004Glasses
- 2003Is there a "native" bandgap in ion conducting glasses?
- 2001Time-temperature superposition in viscous liquids
Places of action
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article
Four-component united-atom model of bitumen
Abstract
We propose a four-component united-atom molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are carried out using graphic-processor-units based software in time spans in order of microseconds, which enables the study of slow relaxation processes characterizing bitumen. This paper also presents results of the model dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation. The diffusivity of the individual molecules changes little as a function of temperature and reveals distinct dynamical time scales. Different time scales are also observed for the rotational relaxation. The stress autocorrelation function features a slow non-exponential decay for all temperatures studied. From the stress autocorrelation function, the shear viscosity and shear modulus are evaluated, showing a viscous response at frequencies below 100 MHz. The model predictions of viscosity and diffusivities are compared to experimental data, giving reasonable agreement. The model shows that the asphaltene, resin, and resinous oil tend to form nano-aggregates. The characteristic dynamical relaxation time of these aggregates is larger than that of the homogeneously distributed parts of the system, leading to strong dynamical heterogeneity. ; We propose a four-component united-atom molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are carried out using graphic-processor-units based software in time spans in order of microseconds, which enables the study of slow relaxation processes characterizing bitumen. This paper also presents results of the model dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation. The ...