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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
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article
Linear gradient quality of ATRP copolymers
Abstract
The linear gradient quality and the control, over chain, length. and end. group functionality in the copolymerization of acrylates, methacrylates, and styrenes via atom transfer radical polymerization (ATRP) are evaluated by detailed kinetic Monte Carlo simulations with explicit tracking of macromolecules In all simulations, diffusionals. limitations on termination are taken into account : The linear gradient quality is characterized by a linear gradient deviation < GD > ranging between 0 and 1 For a < GD > value of 0.06 or lower, the linear gradient quality is defined as excellent, Whereas for < GD > values higher than 0.25 gradient copolymers Of poor quality are formed. (targeted chain length (TCL) = 100); Under batch ATRP conditions, using a catalytic system consistent with Cu(I)Br/PMDETA (PMDETA = N,N,N',N '',N ''-pentamethyldiethylenetriamine), an excellent control over chain length and end-group functionality is possible, and copolymers with a good linear gradient quality at final conversion can be prepared. Moreover, for sufficiently high conversions and depending on the monomer reactivity ratios, a strong correlation exists between < GD > and the polydispersity index (PDI), allowing an approximate assessment of the linear gradient quality based on PDI. For higher targeted chain lengths, this correlation shifts toward lower < GD > values under controlled ATRP conditions.