| 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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Van Steenberge, Paul
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (21/21 displayed)
- 2024Impact of rubber content on average properties and distributions of high impact polystyrene by means of multiphase coupled matrix-based Monte Carlo
- 2024Surfactant-free peroxidase-mediated enzymatic polymerization of a biorenewable butyrolactone monomer via a green approach : synthesis of sustainable biobased latexescitations
- 2024Combining ternary phase diagrams and multiphase coupled matrix-based Monte Carlo to model phase dependent compositional and molar mass variations in high impact polystyrene synthesiscitations
- 2024Exploring the influence of polybutadiene content on high-impact polystyrene properties : a multiphase coupled matrix-based Monte Carlo approach
- 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
- 2023Bayesian tuned kinetic Monte Carlo modeling of polystyrene pyrolysis : unraveling the pathways to its monomer, dimers, and trimers formationcitations
- 2023Playing with process conditions to increase the industrial sustainability of poly(lactic acid)-based materialscitations
- 2023Comparing thermal degradation for fused filament fabrication (FFF) with chain or step-growth polymers
- 2022Identifying optimal synthesis protocols via the in silico characterization of (a)symmetric block and gradient copolymers with linear and branched chains
- 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
- 2020Connecting polymer synthesis and chemical recycling on a chain-by-chain basis : a unified matrix-based kinetic Monte Carlo strategycitations
- 2020Progress in reaction mechanisms and reactor technologies for thermochemical recycling of poly(methyl methacrylate)citations
- 2019The relevance of multi‐injection and temperature profiles to design multi‐phase reactive processing of polyolefinscitations
- 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 engineering
- 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
Places of action
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article
Model-based design of the polymer microstructure: bridging the gap between polymer chemistry and engineering
Abstract
The performance of polymeric materials depends strongly on the control over the polymer microstructure during the synthesis step. In this review, attention is paid to the potential of microkinetic modelling to facilitate the identification of optimal reactants and reaction conditions to design the polymer microstructure in bulk and solution (post) polymerisation processes. Focus is on living polymerization, reversible deactivation radical polymerization (RDRP) and "click" chemistry techniques, covering both batch and continuous synthesis approaches. A description according to the increasing level of macromolecular detail and thus modelling complexity is provided, including not only the characterization of the polymer microstructure via a finite number of variates (e.g. chain length, overall composition and branching content) but also its explicit visualisation by the simulation of the architecture and monomer sequences of a representative number of individual polymer chains. Several complementary case studies are included to demonstrate the high relevance of model-based design for the development of improved and novel synthetic protocols for precision control.