| 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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Dhooge, Dagmar R.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (33/33 displayed)
- 2024Surfactant-Free Peroxidase-Mediated Enzymatic Polymerization of a Biorenewable Butyrolactone Monomer via a Green Approach:Synthesis of Sustainable Biobased Latexescitations
- 2023Surfactant-Free Peroxidase-Mediated Enzymatic Polymerization of a Biorenewable Butyrolactone Monomer via a Green Approach: Synthesis of Sustainable Biobased Latexes
- 2023Multi-angle evaluation of kinetic Monte-Carlo simulations as a tool to evaluate the distributed monomer composition in gradient copolymer synthesiscitations
- 2023Bayesian tuned kinetic Monte Carlo modeling of polystyrene pyrolysis : unraveling the pathways to its monomer, dimers, and trimers formationcitations
- 2023Predicting encapsulant delamination in photovoltaic modules bridging photochemical reaction kinetics and fracture mechanicscitations
- 2023Molecular pathways for polymer degradation during conventional processing, additive manufacturing, and mechanical recyclingcitations
- 2022Setting the optimal laser power for sustainable powder bed fusion processing of elastomeric polyesters : a combined experimental and theoretical studycitations
- 2022Thermal and thermal-oxidative molecular degradation of polystyrene and acrylonitrile butadiene styrene during 3D printing starting from filaments and pelletscitations
- 2022Exploiting mono‐ and hybrid nanocomposite materials for fused filament fabrication with <scp>acrylonitrile butadiene styrene</scp> as polymer matrixcitations
- 2022Increasing the sustainability of the hybrid mold technique through combined insert polymeric material and additive manufacturing method designcitations
- 2022A unified kinetic Monte Carlo approach to evaluate (a)symmetric block and gradient copolymers with linear and branched chains illustrated for poly(2-oxazoline)scitations
- 2021A combined experimental and modeling study for pellet-fed extrusion-based additive manufacturing to evaluate the impact of the melting efficiencycitations
- 2021Lifting the quality of fused filament fabrication of polylactic acid based compositescitations
- 2021Influence of machine type and consecutive closed-loop recycling on macroscopic properties for fused filament fabrication of acrylonitrile-butadiene-styrene partscitations
- 2020The transferability and design of commercial printer settings in PLA/PBAT fused filament fabricationcitations
- 2020Immiscibility of chemically alike amorphous polymers : phase separation of poly(2-ethyl-2-oxazoline) and poly(2‑n‑propyl-2- oxazoline)citations
- 2020Connecting polymer synthesis and chemical recycling on a chain-by-chain basis : a unified matrix-based kinetic Monte Carlo strategycitations
- 2020Influence of different stabilization systems and multiple ultraviolet A (UVA) aging/recycling steps on physicochemical, mechanical, colorimetric, and thermal-oxidative properties of ABScitations
- 2020Progress in reaction mechanisms and reactor technologies for thermochemical recycling of poly(methyl methacrylate)citations
- 2019Composite Materials: Excellent nanofiber adhesion for hybrid polymer materials with high toughness based on matrix interdiffusion during chemical conversion (Adv. Funct. Mater. 8/2019)citations
- 2019A statistical analysis on the effect of antioxidants on the thermal-oxidative stability of commercial mass- and emulsion-polymerized ABScitations
- 2019Interdiffusing core-shell nanofiber interleaved composites for excellent Mode I and Mode II delamination resistancecitations
- 2019The relevance of multi‐injection and temperature profiles to design multi‐phase reactive processing of polyolefinscitations
- 2019Bio-material polylactic acid/poly(butylene adipate-co-terephthalate) blend developed for extrusion- based additive manufacturing
- 2019Improving mechanical properties for extrusion-based additive manufacturing of poly(lactic acid) by annealing and blending with poly(3-hydroxybutyrate)citations
- 2019Bio-material polylactic acid/poly(butylene adipate-co-terephthalate) blend development for extrusion-based additive manufacturing
- 2017How penultimate monomer unit effects and initiator choice influence ICAR ATRP of n-butyl acrylate and methyl methacrylatecitations
- 2015Model-based visualization and understanding of monomer sequence formation in the synthesis of gradient copoly(2-oxazoline)s on the basis of 2-methyl-2-oxazoline and 2-phenyl-2-oxazolinecitations
- 2015Model-based design of the polymer microstructure: bridging the gap between polymer chemistry and engineeringcitations
- 2014Fed-batch control and visualization of monomer sequences of individual ICAR ATRP gradient copolymer chainscitations
- 2012Linear gradient quality of ATRP copolymerscitations
- 2010Atom transfer radical polymerization of isobornyl acrylate: a kinetic modeling studycitations
- 2010Atom Transfer Radical Polymerization of Isobornyl Acrylate: A Kinetic Modeling Studycitations
Places of action
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article
A unified kinetic Monte Carlo approach to evaluate (a)symmetric block and gradient copolymers with linear and branched chains illustrated for poly(2-oxazoline)s
Abstract
The synthesis of well-defined gradient, block-gradient and di-block copolymers with both asymmetric and symmetric compositions considering hydrophilic and hydrophobic monomer units is relevant for application fields, such as drug/gene delivery and (bio)compatibilization. The evaluation of the synthesis success and the resulting polymer structure remains however challenging, as ideally every chain needs to be considered, which is experimentally almost impossible. Matrix-based kinetic Monte Carlo (kMC) simulations provide a solution to this challenge, as they allow to visualize the monomer sequences of individual chains with reliable parameter tuning based on experimental data on average compositions and size exclusion chromatography. Here, such matrix-based kMC simulations are applied to visualize monomer sequences in polymers prepared by living cationic ring-opening polymerization (CROP) of 2-methyl-2-oxazoline (MeOx) and 2-phenyl-2-oxazoline (PhOx), uniquely differentiating between linear and branched chains. For the branched chains, a novel modeling protocol is presented allowing to evaluate their structural (here compositional) organization in a similar manner as linear chains by comparing arm pairs. This delivers an average compositional deviation for these branched species (SDBr) that in combination with the conventional deviation for linear chains (SDLin) and proper weighing with the mass fractions allows to obtain the overall SD. It is highlighted that di-block copolymer synthesis recipes most closely resemble the ideal target structure, benefiting from a semi-batch procedure. Such recipes allow to minimize the contribution of chain transfer to monomer and enable a more fluent transition of linear side products with bad composition in branched chains that by further growth can compensate for the compositional deviation. It is also demonstrated that reaching of the targeted structure is less trivial for a more symmetric composition and that (well-chosen) threshold SD values can be defined allowing to qualify synthesized copolymers as bad, good and excellent, at least for the guide of the eye. A sufficiently low dispersity is necessary to obtain a sufficiently high product quality, but as such is not a sufficient condition to evaluate the structural variation, highlighting the strength of the kMC framework for the identification of optimal synthesis protocols.