| 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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Marchese, Leonardo
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (12/12 displayed)
- 2022DEM-based approach for the modeling of gelation and its application to alginate
- 2017A solid-state NMR and X-ray powder diffraction investigation of the binding mechanism for self-healing cementitious materials design: The assessment of the reactivity of sodium silicate based systemscitations
- 2017First principles study of 2D layered organohalide tin perovskitescitations
- 2016Unraveling the Decomposition Process of Lead(II) Acetatecitations
- 2016Unraveling the Decomposition Process of Lead(II) Acetate: Anhydrous Polymorphs, Hydrates, and Byproducts and Room Temperature Phosphorescencecitations
- 2016Nanosized inorganic metal oxides as heterogeneous catalysts for the degradation of chemical warfare agentscitations
- 2016Unraveling the Decomposition Process of Lead(II) Acetate : Anhydrous Polymorphs, Hydrates, and Byproducts and Room Temperature Phosphorescencecitations
- 2014Effect of zirconium nitride physical vapor deposition coating on preosteoblast cell adhesion and proliferation onto titanium screwscitations
- 2014Short lead(II) soaps: from weakly fluorescent crystals to strongly phosphorescent and structurally varied vitreous phases. A thermal, structural and spectroscopic studycitations
- 2014Effect of zirconium nitride physical vapor deposition coating on preosteoblast cell adhesion and proliferation onto titanium screws.citations
- 2013Towards quasi-solid state Dye-sensitized Solar Cells: effect of Al2O3 nanoparticle inclusion in liquid electrolyte
- 2013On the first steps of EVA-layered silicates nanocomposites thermal degradation: structure rearrangement and charring products formation
Places of action
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document
DEM-based approach for the modeling of gelation and its application to alginate
Abstract
The gelation of biopolymers is of great interest in the material science community and has gained increasing relevance in the past few decades, especially in the context of aerogels lightweight open nanoporous materials. Understanding the underlying gel structure and influence of process parameters is of great importance to predict material properties such as mechanical strength. In order to improve understanding of the gelation mechanism in aqueous solution, this work presents a novel approach based on the discrete element method for the mesoscale for modeling gelation of hydrogels, similarly to an extremely coarse-grained molecular dynamics (MD) approach. For this, polymer chains are abstracted as dimer units connected by flexible bonds and interactions between units and with the environment, that is, diffusion in implicit water, are described. The model is based on Langevin dynamics and includes an implicit probabilistic ion model to capture the effects of ion availability during ion-mediated gelation. The model components are fully derived and parameterized using literature data and theoretical considerations based on a simplified representation of atomistic processes. The presented model enables investigations of the higher-scale network formation during gelation on the micrometer and millisecond scale, which are beyond classical modeling approaches such as MD. As a model system, calcium-mediated alginate gelation is investigated including the influence of ion concentration, polymer composition, polymer concentration, and molecular weight. The model is verified against numerous literature data as well as own experimental results for the corresponding Ca-alginate hydrogels using nitrogen porosimetry, NMR cryoporometry, and small-angle neutron scattering. The model reproduces both bundle size and pore size distribution in a reasonable agreement with the experiments. Overall, the modeling approach paves the way to physically motivated design of alginate gels.