Research Explorer

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Researcher

Paul Van Steenberge

Publications & Research Data

Awards & Distinctions

315 Results

2025

A model-based protocol to quantify scission-crosslinking competition and gelation from molecular to material level for grafting-based reactive extrusion of poly(lactic acid)

Simon DebrieErion BezerajPaul Van SteenbergeYoshi MarienPh. NimmegeersP. BillenMariya EdelevaDagmar D'hooge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

A novel hybrid model for pyrolysis of polystyrene using the method of moments and low molecular component balances

Daniël WithoeckFlorence VermeireOğuzhan AkinRobin John VargheseSteven De MeesterKevin Van GeemPaul Van Steenberge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Advancing polyethylene pyrolysis kinetics : a tree-based kinetic Monte Carlo approach with Bayesian optimization

Onur DoguRobert ConkaOğuzhan AkinDaniël WithoeckDagmar D'hoogePaul Van SteenbergeKevin Van Geem

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Benchmark cases and guidelines for kinetic Monte Carlo simulations with linear polymers

Tomás Romero PietrafesaAlessandro TrigilioYoshi MarienPablo Reyes IsaacuraMariya EdelevaMariano AsteasuainPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Best practices in implementing multidimensional population balance models to inform machine learning of dispersed phase polymerization processes

Beeta TavanaYoshi MarienDagmar D'hoogePaul Van Steenberge

Catalytic pyrolysis of polyolefins : tuning product selectivity toward light olefins

Oğuzhan AkinKevin Van GeemPaul Van Steenberge

Enhanced production of BTX from PET-LDPE co-pyrolysis via Ga- and Zn-impregnated HZSM-5 catalysts

Oğuzhan AkinQing HeMohammadhossein HavaeiFatma Defne Çalık UluDaniël WithoeckRobin John VargheseParviz YazdaniPaul Van SteenbergeKevin Van Geem

A1 Journal Article in CATALYSIS TODAY

Evaluation of thermodynamic models to predict vinyl monomer partitioning and support thermodynamics-informed machine learning

Ahmed Ali Asmail AtallaIgnaty EfimovPaul Van SteenbergeDagmar D'hoogeYoshi Marien

Kinetic modeling of complex, mixed solid plastic waste pyrolysis

Daniël WithoeckOğuzhan AkinRobin John VargheseRobert ConkaMackenzie DentonSteven De MeesterKevin Van GeemPaul Van Steenberge

Macromolecular kinetic Monte Carlo simulations taking only a moment

Freddy L. FigueiraPaul Van SteenbergeYin-Ning ZhouZheng-Hong LuoDagmar D'hooge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Reactive extrusion of poly(lactic acid) : a model based design study for viscosity control

Simon DebrieErion BezerajMaofan ZhouPaul Van SteenbergeYoshi MarienPh. NimmegeersP. BillenMariya EdelevaDagmar D'hooge

Solvent dependent rate coefficients to predict urethanization kinetics of phenyl isocyanate and 1-butanol in conventional and green media

Lynn TrossaertMariya EdelevaAlessandro TrigilioPaul Van SteenbergeHendrik KattnerDagmar D'hooge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

State-of-the-art of industrial PET mechanical recycling : technologies, impact of contamination and guidelines for decision-making

Erion BezerajSimon DebrieFrancisco Jose Arraez HernandezPablo Reyes IsaacuraPaul Van SteenbergeDagmar D'hoogeMariya Edeleva

A2 Journal Article in RSC SUSTAINABILITY

Statistic evaluation of optimal ABS fused filament fabrication parameters for wear and tensile strength control

Shakir AzimRuben Vande RysePaul Van SteenbergeDagmar D'hoogeLudwig CardonPatrick De Baets

A1 Journal Article in PLASTICS RUBBER AND COMPOSITES

The successful impossible radical ring-opening copolymerization of thionolactones and methacrylates via an auxiliary third comonomer

Bastien LuzelIgnatii EfimovMariya EdelevaSophia KouiderNoémie GilDamien MontarnalCatherine LefayDidier GigmesPaul Van SteenbergeDagmar D'hooge et al.

A1 Journal Article in NATURE COMMUNICATIONS

Toward faster kinetic Monte Carlo solvers to enhance polymer reaction engineering simulations

Freddy L. FigueiraAlessandro TrigilioPaul Van SteenbergeDagmar D'hooge

2024

A comparative analytical study for the different water pools present in alginate hydrogels : qualitative vs. quantitative approaches

Mustapha El Hariri El NokabJulien Es SayedFien De WitteKoen DewettinckAhmed ElshewyZhenlei ZhangPaul Van SteenbergeTuo WangKhaled Sebakhy

A1 Journal Article in FOOD HYDROCOLLOIDS

A new method for calculating molecular statistical entropy of polymers in view of circularity

C. MoyaertA. Kovacs [missing]Yoshi MarienPaul Van SteenbergeDagmar D'hoogeP. Nimmegeers [missing]P. Billen [missing]

A signal‐to‐noise‐ratio‐based automated algorithm to accelerate kinetic Monte Carlo convergence in basic polymerizations

Alessandro TrigilioYoshi MarienKyann De SmitPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in ADVANCED THEORY AND SIMULATIONS

A two‐phase method of moments model for high‐impact polystyrene phase inversion conversion and molecular properties

Chen‐Xu ZhuJie JinYi‐Yang WuFreddy L. FigueiraMariya EdelevaPaul Van SteenbergeDagmar D'hoogeYin‐Ning ZhouZheng‐Hong Luo

A1 Journal Article in AICHE JOURNAL

Blend design for mechanical recycling of polyolefins

Annabelle VerberckmoesLudwig CardonPaul Van SteenbergeDagmar D'hoogeMariya Edeleva

Combining ternary phase diagrams and multiphase coupled matrix-based Monte Carlo to model phase dependent compositional and molar mass variations in high impact polystyrene synthesis

Freddy L. FigueiraPablo Reyes IsaacuraMariya EdelevaYoshi MarienYi-Yang WuYin-Ning ZhouZheng-Hong LuoPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Comparing SG1 and TEMPO for NMP of n-butyl acrylate in miniemulsion to optimize the average particle size for rate and molecular control

Elnaz ZeinaliYoshi MarienMariya EdelevaSean R. GeorgeMichael F. CunninghamDagmar D'hoogePaul Van Steenberge

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Comparison of thermodynamic models for the prediction of monomer partition coefficients in dispersed phase systems

Ahmed Ali Asmail AtallaIgnaty EfimovPaul Van SteenbergeDagmar D'hoogeYoshi Marien

Coupled matrix Monte Carlo modeling to support polymeric composite production, polymer modification and recycling

Yoshi MarienFreddy L. FigueiraMariya EdelevaPaul Van SteenbergeDagmar D'hooge

Exploring the influence of polybutadiene content on high-impact polystyrene properties : a multiphase coupled matrix-based Monte Carlo approach

Freddy L. FigueiraPaul Van SteenbergeYin-Ning ZhouZheng-Hong LuoDagmar D'hooge

Impact of rubber content on average properties and distributions of high impact polystyrene by means of multiphase coupled matrix-based Monte Carlo

Freddy L. FigueiraYin-Ning ZhouPaul Van SteenbergeZheng-Hong LuoDagmar D'hooge

Impact of synthesis parameters on the crystallinity of macroscopic zeolite Y spheres shaped using resin hard templates

Zahra Asgar PourEdrees Abu ZeitounYasser A. AlassmyMustapha El Hariri El NokabPaul Van SteenbergeKhaled Sebakhy

A1 Journal Article in CRYSTALS

Improved approach for ab initio calculations of rate coefficients for secondary reactions in acrylate free-radical polymerization

Fernando Arturo Lugo RascónMariya EdelevaPaul Van SteenbergeMaarten Sabbe

A1 Journal Article in POLYMERS

Insights into radical polymerization of acrylates : DFT-guided kinetic analysis of secondary reactions

Fernando Arturo Lugo RascónMaarten SabbePaul Van SteenbergeMariya Edeleva

Integrating 29Si NMR and kinetic Monte Carlo modeling to capture (in)organic polymer crosslinking kinetics

Sofie VerschraegenAlessandro TrigilioMariya EdelevaEva LoccufierLies De KeerPablo Reyes IsaacuraKlaartje De BuysserPaul Van SteenbergeKaren De ClerckReinhold Dauskardt et al.

Interplay of chemistry, compartmentalization and phase transfer in NMP of acrylates in miniemulsion

Beeta TavanaElnaz ZeinaliYoshi MarienDagmar D'hoogePaul Van Steenberge

Model-based design for grafting of poly(lactic acid)

Simon DebriePaul Van SteenbergeMariya EdelevaDagmar D'hooge

Modelling PS pyrolysis combining the Method of Moments and full chemistry simulations

Daniël WithoeckFlorence VermeireOnur DoguOğuzhan AkinRobin John VargheseSteven De MeesterKevin Van GeemPaul Van Steenberge

Molecular and material property variations during the ideal degradation and mechanical recycling of PET

Chiara FiorilloLynn TrossaertErion BezerajSimon DebrieHannelore OhnmachtPaul Van SteenbergeDagmar D'hoogeMariya Edeleva

A2 Journal Article in RSC SUSTAINABILITY

Optimizing kMC simulations for efficient and accurate polymer reaction engineering

Alessandro TrigilioPaul Van SteenbergeDagmar D'hooge

Population balance modeling to optimize nitroxide mediated polymerization in aqueous miniemulsion

Elnaz ZeinaliPaul Van SteenbergeYoshi Marien

Pulsed laser polymerization : a powerful tool for kinetic analysis of radical polymerization

Yoshi MarienPablo Reyes IsaacuraMariya EdelevaPaul Van SteenbergeDagmar D'hooge

Secondary reactions during acrylate radical polymerization : determining their rate coefficients

Fernando Arturo Lugo RascónMariya EdelevaPaul Van SteenbergeMaarten Sabbe

A1 Journal Article in POLYMER

Silica nanofiber membranes : the role of sol-gel crosslinking kinetics

Sofie VerschraegenEva LoccufierLies De KeerPaul Van SteenbergeKlaartje De BuysserKaren De ClerckDagmar D'hooge

Surfactant-free peroxidase-mediated enzymatic polymerization of a biorenewable butyrolactone monomer via a green approach : synthesis of sustainable biobased latexes

Ahmed ElshewyMustapha El Hariri El NokabJulien Es SayedYasser A. AlassmyMarwan M. AbduljawadDagmar D'hoogePaul Van SteenbergeMohamed H. HabibKhaled Sebakhy

A1 Journal Article in ACS APPLIED POLYMER MATERIALS

Tailored HZSM-5 catalyst modification via phosphorus impregnation and mesopore introduction for selective catalytic conversion of polypropylene into light olefins

Oğuzhan AkinQing HeParviz YazdaniYihan WangRobin John VargheseHilde PoelmanPaul Van SteenbergeKevin Van Geem

A1 Journal Article in JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

The dynamic interplay of cross-linking and exchange reaction probabilities during vitrimer synthesis : a Monte Carlo approach

Jie LiuJie JinRobert ConkaPaul Van SteenbergeDagmar D'hoogeZheng-Hong LuoYin-Ning Zhou

A1 Journal Article in MACROMOLECULES

The impact of the particle size on the kinetic relevance of secondary reactions in FRP and NMP of n-butyl acrylate in miniemulsion

Beeta TavanaYoshi MarienElnaz ZeinaliM.F. CunninghamDagmar D'hoogePaul Van Steenberge

Unlocking radical insights : integrating detailed kinetic modeling and method of moments for pyrolysis of polystyrene

Daniël WithoeckFlorence VermeireOğuzhan AkinRobin John VargheseKevin Van GeemSteven De MeesterPaul Van Steenberge

Unraveling new mechanisms for polyurethane formation : complex formation and solvent effects

Lynn TrossaertMariya EdelevaPaul Van SteenbergeHendrik KattnerAlessandro TrigilioDagmar D'hooge

Unveiling (in)organic polymer crosslinking kinetics through 29si NMR and kinetic Monte Carlo modeling

Sofie VerschraegenAlessandro TrigilioMariya EdelevaEva LoccufierLies De KeerPablo Reyes IsaacuraKlaartje De BuysserPaul Van SteenbergeKaren De ClerckReinhold Dauskardt et al.

2023

A comparative review of binder-containing extrusion and alternative shaping techniques for structuring of zeolites into different geometrical bodies

Zahra Asgar PourMarwan M. AbduljawadYasser A. AlassmyLudwig CardonPaul Van SteenbergeKhaled Sebakhy

A1 Journal Article in CATALYSTS

A dedicated protocol to capture orthosilicate crosslinking kinetics and Arrhenius parameters

Sofie VerschraegenEva LoccufierLies De KeerPaul Van SteenbergeKlaartje De BuysserKaren De ClerckDagmar D'hooge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

A stepwise kinetic approach to quantify rate coefficients for reactant-, auto- and non-catalyzed urethanization of phenyl isocyanate and 1-butanol

Lynn TrossaertMariya EdelevaPaul Van SteenbergeHendrik KattnerDagmar D'hooge

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

A stepwise kinetic approach to quantify rate coefficients for reactant-, auto- and non-catalyzed urethanization of phenyl isocyanate and 1-butanol

Lynn TrossaertMariya EdelevaPaul Van SteenbergeHendrik KattnerDagmar D'hooge

An equation driven quality classification of (a)symmetric gradient, gradient-block, block-gradient-block and block copolymers

Robert ConkaYoshi MarienPaul Van SteenbergeRichard HoogenboomDagmar D'hooge

A1 Journal Article in EUROPEAN POLYMER JOURNAL

Assessment of the relevance of non-catalyzed, auto-catalyzed and reagent catalyzed pathways in the formation of butyl phenyl carbamate from 1-butanol and phenyl isocyanate

Lynn TrossaertMariya EdelevaPaul Van SteenbergeHendrik KattnerDagmar D'hooge

Bayesian tuned kinetic Monte Carlo modeling of polystyrene pyrolysis : unraveling the pathways to its monomer, dimers, and trimers formation

Onur DoguAndreas EschenbacherRobin John VargheseMaarten DobbelaereDagmar D'hoogePaul Van SteenbergeKevin Van Geem

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Combining 29Si NMR and kinetic Monte Carlo modeling to capture tetraethyl orthosilicate crosslinking kinetics

Sofie VerschraegenEva LoccufierLies De KeerJozefien GeltmeyerPaul Van SteenbergeKlaartje De BuysserKaren De ClerckDagmar D'hooge

Comparing thermal degradation for fused filament fabrication (FFF) with chain or step-growth polymers

Lynn TrossaertDaniel Amaral CerettiChiara FiorilloHannelore OhnmachtLudwig CardonPaul Van SteenbergeDagmar D'hoogeMariya Edeleva

Coupled matrix-based Monte Carlo modeling for a mechanistic understanding of poly (methyl methacrylate) thermochemical recycling kinetics

Eli MoensYoshi MarienFreddy L. FigueiraAlessandro TrigilioKyann De SmitKevin Van GeemPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Deterministic and stochastic model-based design for free radical polymerization and induced grafting of styrene

Freddy L. FigueiraDagmar D'hoogePaul Van Steenberge

Explicit stochastic modeling of termination chain length dependencies for all disparate radical pairs in single phase free radical induced grafting

Freddy L. FigueiraAlessandro TrigilioYi-Yang WuYin-Ning ZhouZheng-Hong LuoPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

How phase transfer increases the number of kinetic regimes from three to seven in nitroxide mediated polymerization of n-butyl acrylate in aqueous miniemulsion

Elnaz ZeinaliYoshi MarienSean R. GeorgeMichael F. CunninghamDagmar D'hoogePaul Van Steenberge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

How to automate the convergence in basic and complex kMC simulations for polymerization processes

Alessandro TrigilioYoshi MarienPaul Van SteenbergeDagmar D'hooge

Insights into the characterization of the self-assembly of different types of amphiphilic molecules using dynamic light scattering

Aicha KadiriTeffaha FergougKhaled SebakhyYoucef BouhaddaRachida AribiFatima YssaadZineeddine DaikhMustapha El Hariri El NokabPaul Van Steenberge

A1 Journal Article in ACS OMEGA

Kinetic Monte Carlo convergence demands for thermochemical recycling kinetics of vinyl polymers with dominant depropagation

Eli MoensYoshi MarienAlessandro TrigilioKevin Van GeemPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in PROCESSES

Kinetic Monte Carlo residence time distributions and kinetics in view of extrusion-based polymer modification and recycling

Kyann De SmitMariya EdelevaAlessandro TrigilioYoshi MarienPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Monte Carlo tools for next-generation polymer recycling and design

Yoshi MarienMariya EdelevaLudwig CardonPaul Van SteenbergeDagmar D'hooge

Multi-angle evaluation of kinetic Monte-Carlo simulations as a tool to evaluate the distributed monomer composition in gradient copolymer synthesis

Robert ConkaYoshi MarienPaul Van SteenbergeRichard HoogenboomDagmar D'hooge

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Multi-scale theoretical tools for in silico macromolecular chemistry and engineering

Mariya EdelevaFrancisco Jose Arraez HernandezYi-Yang WuFreddy Figueira De BarrosYoshi MarienYin-Ning ZhouZheng-Hong LuoPaul Van SteenbergeDagmar D'hooge

Bookchapter in In-silico approaches to macromolecular chemistry

One- and two-phase modelling of free radical induced grafting of polybutadiene with styrene by means of kinetic Monte Carlo

Freddy L. Figueirayin-ning ZhouZhang-Hong LuoPaul Van SteenbergeDagmar D'hooge

Playing with process conditions to increase the industrial sustainability of poly(lactic acid)-based materials

Kyann De SmitYoshi MarienPaul Van SteenbergeDagmar D'hoogeMariya Edeleva

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Pushing forward coupled matrix-based Monte Carlo simulations for polymer circularity

Yoshi MarienKyann De SmitAnnabelle VerberckmoesAlessandro TrigilioMariya EdelevaPaul Van SteenbergeLudwig CardonDagmar D'hooge

Quantifying hydrolytic degradation of poly(ethylene terephthalate glycol) under storage conditions and for fused filament fabrication mechanical properties

Chiara FiorilloHannelore OhnmachtPablo Reyes IsaacuraPaul Van SteenbergeLudwig CardonDagmar D'hoogeMariya Edeleva

A1 Journal Article in POLYMER DEGRADATION AND STABILITY

Simulation time analysis of kinetic Monte Carlo algorithmic steps for basic radical (de)polymerization kinetics of linear polymers

Alessandro TrigilioYoshi MarienMariya EdelevaDagmar D'hoogePaul Van Steenberge

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Synergistic catalytic effects of alloys of noble metal nanoparticles supported on two different supports : crystalline zeolite Sn-beta and carbon nanotubes for glycerol conversion to methyl lactate

Zahra Asgar PourMarwan M. AbduljawadYasser A. AlassmyMohammed S. AlnafisahMustapha El Hariri El NokabPaul Van SteenbergeKhaled Sebakhy

A1 Journal Article in CATALYSTS

The identification of seven kinetic regimes for NMP of n‑butyl acrylate in aqueous miniemulsion : the role of compartmentalization and phase transfer

Elnaz ZeinaliYoshi MarienSean R. GeorgeMichael F. CunninghamDagmar D'hoogePaul Van Steenberge

Toward an automated convergence tool for kinetic Monte Carlo simulation of conversion, distributions, and their averages in non-dispersed phase linear chain-growth polymerization

Alessandro TrigilioYoshi MarienPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

2022

A detailed kinetic study of single phase free radical induced grafting of polybutadiene with styrene

Freddy L. FigueiraAlessandro TrigilioYi-Yang WuYin-Ning ZhouZheng-Hong LuoPaul Van SteenbergeDagmar D'hooge

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

Robert ConkaYoshi MarienOndrej SedlacekRichard HoogenboomPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in POLYMER CHEMISTRY

An experimental study on thermochemical degradation of acrylic polymers

Eli MoensGilles DosscheSara JanssensLander NelisWim TemmermanYoshi MarienKevin Van GeemPaul Van SteenbergeDagmar D'hooge

Connecting stochastic (de)polymerization kinetics with reactive extrusion technology

Kyann De SmitDagmar D'hoogePaul Van Steenberge

Connecting thermoplastic polymer synthesis with its recycling

Kyann De SmitYoshi MarienKevin Van GeemPaul Van SteenbergeDagmar D'hooge

Cost‐efficient modeling of distributed molar mass and topological variations in graft copolymer synthesis by upgrading the method of moments

Yi‐Yang WuFreddy Figueira De BarrosMariya EdelevaPaul Van SteenbergeDagmar D'hoogeYin‐Ning ZhouZheng‐Hong Luo

A1 Journal Article in AICHE JOURNAL

Developing a new hybrid kinetic model for chemical recycling of vinyl polymers

Daniël WithoeckOnur DoguPaul Van SteenbergeKevin Van Geem

Differences and similarities between mono-, bi- or tetrafunctional initiated cationic ring-opening polymerization of 2-oxazolines

Francisco Jose Arraez HernandezXiaowen XuMariya EdelevaPaul Van SteenbergeYoshi MarienValentin-Victor JercaRichard HoogenboomDagmar D'hooge

A1 Journal Article in POLYMER CHEMISTRY

Differences and similarities between mono-, bi- or tetrafunctional initiated cationic ring-opening polymerization of 2-oxazolines

Francisco Jose Arraez HernandezXiaowen XuMariya EdelevaPaul Van SteenbergeYoshi MarienValentin-Victor JercaRichard HoogenboomDagmar D'hooge

How far can we push nitroxide mediated polymerization for precision synthesis of polymer colloids?

Yoshi MarienElnaz ZeinaliSean R. GeorgesPer B. ZetterlundMichael F. CunninghamPaul Van SteenbergeDagmar D'hooge

How increasingly powerful PRE modeling tools allow to unlock the full potential of FRP and RDRP in aqueous emulsion

Yoshi MarienElnaz ZeinaliSean R. GeorgesPer B. ZetterlundMichael F. CunninghamPaul Van SteenbergeDagmar D'hooge

Identifying optimal synthesis protocols via the in silico characterization of (a)symmetric block and gradient copolymers with linear and branched chains

Robert ConkaYoshi MarienOndrej SedlacekPaul Van SteenbergeRichard HoogenboomDagmar D'hooge

Improved models for diffusion-limited termination to predict kinetics and distributions in free radical induced grafting

Freddy L. FigueiraAlessandro TrigilioPaul Van SteenbergeDagmar D'hooge

Increasing the kMC potential from linear to branched polymers : the case of surface-initiated polymerization and its 3D representation

Alessandro TrigilioFrancisco Jose Arraez HernandezMariya EdelevaYoshi MarienPaul Van SteenbergeDagmar D'hooge

Kinetic modeling of pyrolysis of vinyl polymers

Onur DoguKevin Van GeemPaul Van Steenberge

Kinetic Monte Carlo modeling of solution and surface-initiated polymerization

Francisco Jose Arraez HernandezDagmar D'hoogePaul Van Steenberge

Model-based design of linear, branched and crosslinked polymers

Dagmar D'hoogePaul Van Steenberge

Model-based kinetic design of poly(methyl methacrylate) chemical recycling

Eli MoensYoshi MarienKyann De SmitKevin Van GeemPaul Van SteenbergeDagmar D'hooge

Model-guided study of 2-oxazolines cationic ring-opening polymerization with special attention to side reactions

Mariya EdelevaFrancisco Jose Arraez HernandezPaul Van SteenbergeXiaowen XuValentin-Victor JercaYoshi MarienRichard HoogenboomDagmar D'hooge

Modelling of the pyrolysis of polystyrene : combining the method of Moments with detailed reaction networks

Daniël WithoeckOnur DoguPaul Van SteenbergeKevin Van Geem

Multi-scale reactive extrusion modelling approaches to design polymer synthesis, modification and mechanical recycling

Kyann De SmitTom WiemeYoshi MarienPaul Van SteenbergeDagmar D'hoogeMariya Edeleva

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

New mechanism for autoxidation of polyolefins : kinetic Monte Carlo modelling of the role of short-chain branches, molecular oxygen and unsaturated moieties

Lies De KeerPaul Van SteenbergeMarie-Françoise ReyniersGanna Gryn'ovaHeather M. AitkenMichelle L. Coote

A1 Journal Article in POLYMER CHEMISTRY

Optimal search methods for selecting distributed species in Gillespie-based kinetic Monte Carlo

Alessandro TrigilioYoshi MarienMariya EdelevaPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in COMPUTERS & CHEMICAL ENGINEERING

Performance analysis of kinetic Monte Carlo algorithms for population balance models

Alessandro TrigilioDagmar D'hoogePaul Van Steenberge

Performance analysis of kinetic Monte Carlo algorithms for synthesis of linear polymers

Alessandro TrigilioYoshi MarienMariya EdelevaPaul Van SteenbergeDagmar D'hooge

Procedures and guidelines for inputting and output smoothening of kinetic Monte Carlo distributions

Lies De KeerMariya EdelevaFreddy Figueira De BarrosPablo Reyes IsaacuraDagmar D'hoogePaul Van Steenberge

A1 Journal Article in ADVANCED THEORY AND SIMULATIONS

Pushing forward the predictive power of kinetic Monte Carlo simulations for detailed (de)polymerization chemistries

Yoshi MarienAlessandro TrigilioMariya EdelevaPaul Van SteenbergeDagmar D'hooge

Sensitivity analysis of isothermal free radical induced grafting through application of the distribution : numerical fractionation : method of moments

Chen-Xu ZhuYi-Yang WuFreddy Figueira De BarrosPaul Van SteenbergeDagmar D'hoogeYin-Ning ZhouZheng-Hong Luo

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Structural composition distributions of ideal monodisperse copolymers

Robert ConkaYoshi MarienPaul Van SteenbergeRichard HoogenboomDagmar D'hooge

The impact of the residence time distribution on chemical modifications in extruders

Kyann De SmitAlessandro TrigilioMariya EdelevaYoshi MarienPaul Van SteenbergeDagmar D'hooge

Tracking four radical types in miniemulsion NMP of acrylates to unravel seven kinetic regimes

Elnaz ZeinaliYoshi MarienSean R. GeorgeMichael F. CunninghamDagmar D'hoogePaul Van Steenberge

Understanding the hydrolytic stability of the (co-)polyester polymer family

Chiara FiorilloMariya EdelevaLynn TrossaertPaul Van SteenbergeLudwig CardonDagmar D'hooge

Why perfectly controlled gradient copolymers don’t exist

Robert ConkaYoshi MarienOndrej SedlacekRichard HoogenboomPaul Van SteenbergeDagmar D'hooge

2021

[4+4] anthracene photodimerization for controlled folding of single chain polymer nanoparticles

Anastasia KislyakFrancisco Jose Arraez HernandezDaniel KoduraFabian BlößerHendrik FrischPaul Van SteenbergeDagmar D'hoogeChristopher Barner-Kowollik

A generic combined matrix- and lattice based kinetic Monte Carlo modeling tool to tune surface-initiated polymerization

Francisco Jose Arraez HernandezPaul Van SteenbergeDagmar D'hooge

A model-based approach toward efficient mechanical recycling of polylactic acid

Kyann De SmitPaul Van SteenbergeDagmar D'hoogeMariya Edeleva

A stochastic understanding of surface-initiated polymerization

Francisco Jose Arraez HernandezPaul Van SteenbergeKrzysztof MatyjaszewskiDagmar D'hooge

A unified approach to evaluate (a)symmetric block and gradient (branched) polymer structures

Robert ConkaYoshi MarienPaul Van SteenbergeRichard HoogenboomDagmar D'hooge

Bridging principal component analysis and method of moments based parameter estimation for grafting of polybutadiene with styrene

Yi-Yang WuFreddy Figueira De BarrosPaul Van SteenbergeDagmar D'hoogeYin-Ning ZhouZheng-Hong Luo

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Building a holistic kinetic Monte Carlo modeling framework for achieving carbon circularity in vinyl copolymers

Onur DoguPieter PlehiersRuben Van de VijverDagmar D'hoogePaul Van SteenbergeKevin Van Geem

Compatibilizers for mechanical recycling: a molecular driven insight

Mariya EdelevaKyann De SmitPaul Van SteenbergeDagmar D'hooge

Computational prediction of the molecular configuration of three-dimensional network polymers

Lies De KeerKarsu I. KilicPaul Van SteenbergeLode DaelemansDaniel KoduraHendrik FrischKaren De ClerckMarie-Françoise ReyniersChristopher Barner-KowollikReinhold H. Dauskardt et al.

Computational prediction of the molecular configuration of three-dimensional network polymers

Lies De KeerKarsu I. KilicPaul Van SteenbergeLode DaelemansDaniel KoduraHendrik FrischKaren De ClerckMarie-Françoise ReyniersChristopher Barner-KowollikReinhold H. Dauskardt et al.

A1 Journal Article in NATURE MATERIALS

Conformational insights from surface-initiated reversible deactivation radical polymerization : a kinetic Monte Carlo study

Francisco Jose Arraez HernandezPaul Van SteenbergeKrzysztof MatyjaszewskiDagmar D'hooge

Conformational variations for surface-initiated reversible deactivation radical polymerization : from flat to curved nanoparticle surfaces

Francisco Jose Arraez HernandezPaul Van SteenbergeJulian SobieskiKrzysztof MatyjaszewskiDagmar D'hooge

A1 Journal Article in MACROMOLECULES

Connecting gas-phase computational chemistry to condensed phase kinetic modeling : the state-of-the-art

Mariya EdelevaPaul Van SteenbergeMaarten SabbeDagmar D'hooge

A1 Journal Article in POLYMERS

Coupled matrix kinetic Monte Carlo simulations applied for advanced understanding of polymer grafting kinetics

Freddy L. FigueiraYi-Yang WuYin-Ning ZhouZheng-Hong LuoPaul Van SteenbergeDagmar D'hooge

Coupled matrix kinetic Monte Carlo simulations applied for advanced understanding of polymer grafting kinetics

Freddy Figueira De BarrosYi-Yang WuYin-Ning ZhouZheng-Hong LuoPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Detailed study of the kinetic features of miniemulsion NMP of n-Butyl acrylate

Elnaz ZeinaliYoshi MarienSean GeorgeMichael CunninghamDagmar D'hoogePaul Van Steenberge

Distribution changes during thermal degradation of poly(styrene peroxide) by pairing tree-based kinetic Monte Carlo and artificial intelligence tools

Onur DoguPieter PlehiersRuben Van de VijverDagmar D'hoogePaul Van SteenbergeKevin Van Geem

Distribution changes during thermal degradation of poly(styrene peroxide) by pairing tree-based kinetic Monte Carlo and artificial intelligence tools

Onur DoguPieter PlehiersRuben Van de VijverDagmar D'hoogePaul Van SteenbergeKevin Van Geem

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Driving circularity of vinyl polymers via a unified stochastic modeling framework for polymer synthesis and subsequent degradation

Yoshi MarienKyann De SmitEli MoensPaul Van SteenbergeKevin Van GeemDagmar D'hooge

Evaluating the effect of compartmentalization and partitioning on the miniemulsion NMP kinetics of n-butyl acrylate through a 4D-population balance model

Elnaz ZeinaliYoshi MarienSean GeorgeMichael CunninghamDagmar D'hoogePaul Van Steenberge

Exploiting (multicomponent) semibatch and jacket temperature procedures to safely tune molecular properties for solution free radical polymerization of n‐butyl acrylate

Mariya EdelevaYoshi MarienDagmar D'hoogePaul Van Steenberge

A1 Journal Article in MACROMOLECULAR THEORY AND SIMULATIONS

Extending multilevel statistical entropy analysis towards plastic recyclability prediction

Philippe NimmegeersAlexej ParchomenkoPaul De MeulenaereDagmar D'hoogePaul Van SteenbergeHelmut RechbergerPieter Billen

A1 Journal Article in SUSTAINABILITY

Going beyond the carothers, flory and stockmayer equation by including cyclization reactions and mobility constraints

Lies De KeerPaul Van SteenbergeMarie-Françoise ReyniersDagmar D'hooge

A1 Journal Article in POLYMERS

Green degradable (co)polyacrylics : a kinetic Monte Carlo study

Kyann De SmitYoshi MarienKevin Van GeemPaul Van SteenbergeDagmar D'hooge

Guidelines on translating chain length and molar mass distributions in polymer science

Yoshi MarienMariya EdelevaFreddy L. FigueiraFrancisco Jose Arraez HernandezPaul Van SteenbergeDagmar D'hooge

How pulsed laser polymerization can help to understand radical polymerization kinetics

Yoshi MarienMariya EdelevaAnil VirC. Barner-KowollikPaul Van SteenbergeDagmar D'hooge

Impact of side reactions on molar mass distribution, unsaturation level and branching density in solution free radical polymerization of n-butyl acrylate under well-defined lab-scale reactor conditions

Mariya EdelevaYoshi MarienPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in POLYMER CHEMISTRY

In silico screening to achieve fast lab-scale nitroxide-mediated polymerization of n-butyl acrylate with maximal control over macromolecular properties

Mariya EdelevaPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

In-depth kinetic understanding and design of [4+4] anthracene photocycloadditions

Anastasia KislyakDagmar D'hoogeChristopher Barner-KowollikPaul Van SteenbergeLeonie Barner

Jacket temperature regulation allowing well-defined non-adiabatic lab-scale solution free radical polymerization of acrylates

Mariya EdelevaYoshi MarienPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Kinetic Monte Carlo modeling to extract mechanistic and kinetic information from chain length and particle size distributions in radical polymerization

Yoshi MarienMariya EdelevaPaul Van SteenbergeDagmar D'hooge

Novel mechanistic insights for surface-initiated reversible deactivation radical polymerization

Francisco Jose Arraez HernandezPaul Van SteenbergeKrzysztof MatyjaszewskiDagmar D'hooge

Prediction of partitioning and compartmentalization effects in SG1-mediated miniemulsion polymerization of n-butyl acrylate

Elnaz ZeinaliYoshi MarienSean GeorgeMichael CunninghamDagmar D'hoogePaul Van Steenberge

Synergy of advanced experimental and modeling tools to underpin the synthesis of static step-growth-based networks involving polymeric precursor building blocks

Lies De KeerFederica CavalliDiego EstupiñánAndreas J. D. KrügerSusana RochaPaul Van SteenbergeMarie-Françoise ReyniersLaura De LaporteJohan HofkensLeonie Barner et al.

A1 Journal Article in MACROMOLECULES

The chemistry of chemical recycling of solid plastic waste via pyrolysis and gasification : state-of-the-art, challenges, and future directions

Onur DoguMatteo PelucchiRuben Van de VijverPaul Van SteenbergeDagmar D'hoogeAlberto CuociMarco MehlAlessio FrassoldatiTiziano FaravelliKevin Van Geem

A1 Journal Article in PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Translating simulated chain length and molar mass distributions in chain‐growth polymerization for experimental comparison and mechanistic insight

Yoshi MarienMariya EdelevaFreddy L. FigueiraFrancisco Jose Arraez HernandezPaul Van SteenbergeDagmar D'hooge

Translating simulated chain length and molar mass distributions in chain‐growth polymerization for experimental comparison and mechanistic insight

Yoshi MarienMariya EdelevaFreddy Figueira De BarrosFrancisco Jose Arraez HernandezPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in MACROMOLECULAR THEORY AND SIMULATIONS

2020

A holistic approach for anthracene photochemistry kinetics

Anastasia KislyakDaniel KoduraHendrik FrischFlorian FeistPaul Van SteenbergeChristopher Barner-KowollikDagmar D'hooge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Benchmarking stochastic and deterministic kinetic modeling of bulk and solution radical polymerization processes by including six types of factors two

Lies De KeerFreddy Figueira De BarrosYoshi MarienKyann De SmitMariya EdelevaPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in MACROMOLECULAR THEORY AND SIMULATIONS

Conformational distributions near and on the substrate during surface-initiated living polymerization : a lattice-based kinetic Monte Carlo approach

Francisco Jose Arraez HernandezPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in MACROMOLECULES

Connecting polymer synthesis and chemical recycling on a chain-by-chain basis : a unified matrix-based kinetic Monte Carlo strategy

Kyann De SmitYoshi MarienKevin Van GeemPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Connecting polymer synthesis and chemical recycling on a chain-by-chain basis : a unified matrix-based kinetic Monte Carlo strategy

Kyann De SmitYoshi MarienKevin Van GeemPaul Van SteenbergeDagmar D'hooge

Exploiting the pulsed laser polymerization-size exclusion chromatography technique to retrieve kinetic parameters in radical polymerization: State-ofthe- art and future challenges

Yoshi MarienMariya EdelevaPaul Van SteenbergeDagmar D'hooge

Bookchapter in Advances in polymer reaction engineering

Gillespie-driven kinetic Monte Carlo algorithms to model events for bulk and solution (bio)chemical systems containing elemental and distributed species

Alessandro TrigilioYoshi MarienPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Kinetic Monte Carlo simulations of poly(styrene peroxide) chemical recycling

Onur DoguPieter PlehiersRuben Van de VijverPaul Van SteenbergeDagmar D'hoogeKevin Van Geem

Playing with and coupling kinetic Monte Carlo matrices to map polymer reaction engineering applications

Paul Van SteenbergeFreddy L. FigueiraLies De KeerMariya EdelevaAlessandro TrigilioYoshi MarienDagmar D'hooge

Progress in reaction mechanisms and reactor technologies for thermochemical recycling of poly(methyl methacrylate)

Eli MoensKyann De SmitYoshi MarienAlessandro TrigilioPaul Van SteenbergeKevin Van GeemJean-Luc DuboisDagmar D'hooge

A1 Journal Article in POLYMERS

Roadmap for monomer conversion and chain length-dependent termination reactivity algorithms in kinetic Monte Carlo modeling of bulk radical polymerization

Kyann De SmitYoshi MarienMariya EdelevaPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The amazing world of network polymers and their applications

Dagmar D'hoogeLies De KeerEva LoccufierKillic KarsuPaul Van SteenbergeAnastasia KislyakHendrik FrischLode DaelemansKlaartje De BuysserMarie-Françoise Reyniers et al.

The competition of termination and shielding to evaluate the success of surface-initiated reversible deactivation radical polymerization

Francisco Jose Arraez HernandezPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in POLYMERS

Time‐dependent differential and integral quantum yields for wavelength‐dependent [4+4] photocycloadditions

Anastasia KislyakHendrik FrischMarvin GernhardtPaul Van SteenbergeDagmar D'hoogeChristopher Barner‐Kowollik

A1 Journal Article in CHEMISTRY - A EUROPEAN JOURNAL

Unravelling the wavelength dependency of anthracene photoinitiated reactions

Anastasia KislyakFrancisco Jose Arraez HernandezH. FrischM. GernhardtD. KoduraF. FeistPaul Van SteenbergeC. Barner-KowollikDagmar D'hooge

2019

A detailed understanding of RAFT bulk and miniemulsion polymerization

Dries DevlaminckYoshi MarienFrancisco Jose Arraez HernandezMarie-Françoise ReyniersPaul Van SteenbergeDagmar D'hooge

A kinetic study on para-fluoro-thiol reaction in view of its use in materials design

Federica CavalliLies De KeerBirgit HuberPaul Van SteenbergeDagmar D'hoogeLeonie Barner

A kinetic study on the para-fluoro-thiol reaction in view of its use in materials design

Federica CavalliLies De KeerBirgit HuberPaul Van SteenbergeDagmar D'hoogeLeonie Barner

A1 Journal Article in POLYMER CHEMISTRY

A multi-scale tool for functionalization of polyolefins through radical grafting

Julio César Hernández OrtizPaul Van SteenbergeJan DuchateauCarolina Toloza PorrasFons SchreursMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A two-phase stochastic model to describe mass transport and kinetics during reactive processing of polyolefins

Julio César Hernández OrtizPaul Van SteenbergeJan DuchateauCarolina Toloza PorrasFons SchreursMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Access to individual macromolecules and network segments in the field of macromolecular engineering

Paul Van SteenbergeDagmar D'hooge

Arrhenius parameters for acrylate radical polymerization using low and high temperature pulsed laser polymerization data

Yoshi MarienAnil VirPaul Van SteenbergeFrancisco Jose Arraez HernandezChristopher Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

Coupled stochastic simulation of the chain length and particle size distribution in miniemulsion radical copolymerization of styrene and N-vinylcaprolactam

Yoshi MarienPaul Van SteenbergeAndrij PichDagmar D'hooge

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Coupled stochastic simulation of the chain length and particle size distribution in miniemulsion radical copolymerization of styrene and N-vinylcaprolactam

Yoshi MarienPaul Van SteenbergeAndrij PichDagmar D'hooge

Design of 2‐hydroxyethyl methacrylate‐functional macromonomer dispersants by semi‐batch cobalt chain transfer polymerization

Paul Van SteenbergeRobin A. Hutchinson

A1 Journal Article in AICHE JOURNAL

Designing functional poly(2-oxazoline) materials based on chemical technology tools

Paul Van SteenbergeFrancisco Jose Arraez HernandezXiaowen XuValentin-Victor JercaRichard HoogenboomDagmar D'hooge

Deterministic modeling of the interplay between molecular diffusion and chemical kinetics of bulk RAFT polymerization

Nils De RybelMarie-Françoise ReyniersPaul Van Steenberge

Deterministic modelling of RAFT bulk and mini-emulsion polymerization up to high monomer conversion

Dries DevlaminckYoshi MarienLies De KeerMarie-Françoise ReyniersPaul Van SteenbergeDagmar D'hooge

From molecule to material performance : multiscale design of (in)organic network polymers

Lies De KeerK.I. KarsuPaul Van SteenbergeH. FrischLode DaelemansKaren De ClerckMarie-Françoise ReyniersC. Barner- KowollikR.W. DauskardtDagmar D'hooge

From n-butyl acrylate Arrhenius parameters for backbiting and tertiary propagation to β-scission via stepwise pulsed laser polymerization

Anil VirYoshi MarienPaul Van SteenbergeChristopher Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A1 Journal Article in POLYMER CHEMISTRY

From n-butyl acrylate Arrhenius parameters for backbiting and tertiary propagation to β-scission via stepwise pulsed laser polymerization

Anil VirYoshi MarienPaul Van SteenbergeChristopher Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

How side reactions can influence poly(2-oxazoline) synthesis for polymer therapeutics and hydrogels

Dagmar D'hoogeFrancisco Jose Arraez HernandezXiaowen XuPaul Van SteenbergeRichard Hoogenboom

How side reactions can influence poly(2-oxazoline) synthesis for polymer therapeutics and hydrogels

Francisco Jose Arraez HernandezXiaowen XuPaul Van SteenbergeValentin-Victor JercaRichard HoogenboomDagmar D'hooge

In silico visualization of segments in network copolymers : the case of para-fluoro-thiol network ligation

Lies De KeerFrederica CavalliPaul Van SteenbergeMarie-Françoise ReyniersLeonie BarnerDagmar D'hooge

Interplay of head, tail, and mid-chain radicals in bulk free-radical and reversible degenerative addition fragmentation chain-transfer polymerizations of vinyl acetate

Nils De RybelPaul Van SteenbergeMarie-Françoise ReyniersDagmar D'hoogeGuy Marin

A1 Journal Article in MACROMOLECULES

Macropropagation rate coefficients and branching levels in cationic ring-opening polymerization of 2-ethyl-2-oxazoline through prediction of size exclusion chromatography data

Francisco Jose Arraez HernandezXiaowen XuPaul Van SteenbergeValentin-Victor JercaRichard HoogenboomDagmar D'hooge

A1 Journal Article in MACROMOLECULES

Model-based study of 2-oxazolines CROP with special attention to side reactions

Francisco Jose Arraez HernandezPaul Van SteenbergeXiaowen XuValentin-Victor JercaRichard HoogenboomDagmar D'hooge

Modeling of miniemulsion polymerization of styrene with macro-raft agents to theoretically compare slow fragmentation, ideal exchange and cross-termination cases

Dries DevlaminckPaul Van SteenbergeMarie-Françoise ReyniersDagmar D'hooge

A1 Journal Article in POLYMERS

Multiphase modeling for reactive processing of polyolefins

Paul Van SteenbergeJulio César Hernández OrtizJ.N. DuchateauC. TolozaF. SchreursMarie-Françoise ReyniersGuy MarinDagmar D'hooge

Particle by particle kinetic Monte Carlo tracking of reaction and mass transfer events in miniemulsion free radical polymerization

Yoshi MarienPaul Van SteenbergeDagmar D'hoogeGuy Marin

A1 Journal Article in MACROMOLECULES

Pulsed laser polymerization of acrylates : access to tertiary propagation, backbiting and beta-scission Arrhenius parameters

Yoshi MarienAnil VirPaul Van SteenbergeFrancisco Jose Arraez HernandezChristopher Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

Reversible addition-fragmentation chain transfer polymerization in bulk to (mini) emulsion : a kinetic study

Dries DevlaminckDagmar D'hoogePaul Van Steenberge

Synergy of experiment and theory toward well-defined poly(2-oxazoline) synthesis

Paul Van SteenbergeRichard HoogenboomDagmar D'hooge

The interaction between the chain length and particle size distribution in radical miniemulsion (co)polymerization : going beyond the Smith-Ewart approach

Yoshi MarienPaul Van SteenbergeAndrij PichDagmar D'hooge

The relevance of multi‐injection and temperature profiles to design multi‐phase reactive processing of polyolefins

Julio César Hernández OrtizPaul Van SteenbergeJan DuchateauCarolina Toloza PorrasFons SchreursMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A1 Journal Article in MACROMOLECULAR THEORY AND SIMULATIONS

Visible-light-induced passerini multicomponent polymerization

Bryan T. TutenLies De KeerSandra WiedbraukPaul Van SteenbergeDagmar D'hoogeChristopher Barner-Kowollik

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Visualization and design of the functional group distribution during statistical copolymerization

Paul Van SteenbergeOndrej SedlacekJulio César Hernández OrtizBart VerbraekenMarie-Françoise ReyniersRichard HoogenboomDagmar D'hooge

A1 Journal Article in NATURE COMMUNICATIONS

2018

A detailed characterization and design of copolymerization (Keynote Speaker)

Paul Van SteenbergeMarie-Françoise ReyniersDagmar D'hooge

A joint experimental and modeling study to design polymer networks

Lies De KeerFrederica CavilliPaul Van SteenbergeMarie-Françoise ReyniersLeonie BarnerDagmar D'hooge

A model platform to support design of functional polymeric materials

Paul Van SteenbergeMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A multiphase model for reactive processing of polyolefins through grafting

Julio César Hernández OrtizPaul Van SteenbergeJ.N. DuchateauC. TolozaF. SchreursMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A Novel Interpretation of Measured and Simulated PLP Data

Yoshi MarienPaul Van SteenbergeGilles DesmetChristopher Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A novel strategy for precision network formation based on para-fluoro thiol ligation

F. CavalliLies De KeerH. MutluPaul Van SteenbergeDagmar D'hoogeL. Barner

A novel tool to support the characterization of polymer gels

Lies De KeerFrederica CavalliPaul Van SteenbergeMarie-Françoise ReyniersLeonie BarnerDagmar D'hooge

Ab-initio-based kinetic modeling to understand RAFT exchange : the case of 2-Cyano-2-Propyl Dodecyl Trithiocarbonate and Styrene

Gilles DesmetNils De RybelPaul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in MACROMOLECULAR RAPID COMMUNICATIONS

Access to the β-scission rate coefficient in acrylate radical polymerization by careful scanning of pulse laser frequencies at elevated temperature

Anil VirYoshi MarienPaul Van SteenbergeChristopher Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

An evaluation of the impact of SG1 disproportionation and the addition of styrene in NMP of methyl methacrylate

Stijn FierensPaul Van SteenbergeFlorence VermeireMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A1 Journal Article in AICHE JOURNAL

An Unbiased Quantification of Copoly(2-oxazolines) for Drug Delivery Applications

Paul Van SteenbergeJulio César Hernández OrtizBart VerbraekenMarie-Françoise ReyniersRichard HoogenboomDagmar D'hooge

Analytical and advanced kinetic models for characterization of chain-growth copolymerization : the state-of-the-art

Stijn FierensPaul Van SteenbergeMarie-Françoise ReyniersDagmar D'hoogeGuy Marin

A1 Journal Article in REACTION CHEMISTRY & ENGINEERING

Designing nitroxide mediated polymerization : a selection of a terminal or a penultimate model for the intrinsic reactivities

Paul Van SteenbergeStijn FierensMarie-Françoise ReyniersGuy MarinDagmar D'hooge

Deterministic modeling of degenerative RAFT miniemulsion polymerization rate and average polymer characteristics : invalidity of zero–one nature at higher monomer conversions

Dries DevlaminckPaul Van SteenbergeMarie-Françoise ReyniersDagmar D'hooge

A1 Journal Article in MACROMOLECULES

Exploring pulsed laser polymerization in view of reactor design and control

Yoshi MarienPaul Van SteenbergeAnil VirC. Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

How chain length dependency interferes with the bulk RAFT polymerization rate and microstructural control

Nils De RybelPaul Van SteenbergeMarie-Françoise ReyniersDagmar D'hoogeGuy Marin

A1 Journal Article in CHEMICAL ENGINEERING SCIENCE

How the kinetic Monte Carlo toolbox enhances the field of macromolecular engineering (Keynote Speaker)

Paul Van SteenbergeMarie-Françoise ReyniersGuy MarinDagmar D'hooge

Improved understanding of MADIX/RAFT polymerization of styrene and its chain extension

Dries DevlaminckPaul Van SteenbergeLies De KeerMarie-Françoise ReyniersDagmar D'hooge

Light driven avenues to step growth and segmented block copolymers

Anja GoldmannThomas GegenhuberLies De KeerSilvana HurrlePaul Van SteenbergeHatice MutluMarie-Françoise ReyniersDagmar D'hoogeChristopher Barner-Kowollik

Mathematical modeling of network polymers

Lies De KeerFederica CavalliPaul Van SteenbergeMarie-Françoise ReyniersLeonie BarnerDagmar D'hooge

Model-based design of MADIX under bulk and solution conditions

Dries DevlaminckPaul Van SteenbergeLies De KeerMarie-Françoise ReyniersDagmar D'hooge

Multiphase reactor modeling for reactive processing of polyolefines

Julio César Hernández OrtizPaul Van SteenbergeJan DuchateauCarolina TolozaFons SchreursMarie-Françoise ReyniersGuy MarinDagmar D'hooge

New kinetic and mechanistic insights for MADIX of styrene and its chain extension

Dries DevlaminckPaul Van SteenbergeLies De KeerMarie-Françoise ReyniersDagmar D'hooge

Novel insights in reactive processing by combining kinetic and reactor modeling

Julio César Hernández OrtizPaul Van SteenbergeJ.N.E. DuchateauC. TolozaF. SchreursMarie-Françoise ReyniersGuy MarinDagmar D'hooge

Pulsed laser (co)polymerization to determine intrinsic rate coefficients

Yoshi MarienPaul Van SteenbergeAnil VirC. Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

Sensitivity analysis of single-phase isothermal free radical-induced grafting of polyethylene

Julio César Hernández OrtizPaul Van SteenbergeJan N. E. DuchateauC. TolozaF. SchreursMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A1 Journal Article in MACROMOLECULAR THEORY AND SIMULATIONS

Simulation of the degradation of cyclic ketene acetal and vinyl based copolymers synthesized via a radical process : influence of the reactivity ratios on the degradability properties

Didier GigmesPaul Van SteenbergeDidier SiriDagmar D'hoogeYohann GuillaneufCatherine Lefay

A1 Journal Article in MACROMOLECULAR RAPID COMMUNICATIONS

Step growth and segmented block copolymers by photochemically induced reactions

Anja S. GoldmannThomas GegenhuberLies De KeerSilvana HurrlePaul Van SteenbergeHatice MutluMarie-Françoise ReyniersDagmar D'hoogeChristopher Barner-Kowollik

Stochastic simulation of MADIX/RAFT polymerization at the molecular level

Dries DevlaminckPaul Van SteenbergeLies De KeerMarie-Françoise ReyniersDagmar D'hooge

2017

A complete understanding of the reaction kinetics for the industrial production process of expandable polystyrene

Lies De KeerPaul Van SteenbergeMarie-Françoise ReyniersGuy MarinKlaus-Dieter HungenbergLibor SedaDagmar D'hooge

A1 Journal Article in AICHE JOURNAL

A detailed mechanistic study of bulk MADIX of styrene and its chain extension

Dries DevlaminckPaul Van SteenbergeLies De KeerMarie-Françoise ReyniersDagmar D'hooge

A generic platform for the visualization of all monomer sequences in individual copolymer chains

Paul Van SteenbergeBart VerbraekenMarie-Françoise ReyniersRichard HoogenboomDagmar D'hooge

A kinetic understanding of the combination of light-driven step-growth and RAFT polymerization

Lies De KeerThomas GegenhuberPaul Van SteenbergeAnja GoldmannMarie-Françoise ReyniersChristopher Barner-KowollikDagmar D'hooge

A novel solution strategy for the simulation of bulk RAFT polymerization

Nils De RybelPaul Van SteenbergeMarie-Françoise ReyniersDagmar D'hoogeGuy Marin

A tracking of the complete microstructural evolution of individual polymer chains during polymer modification reactions

Julio César Hernández OrtizPaul Van SteenbergeJan DuchateauKlaas RemerieCarolina TolozaAna Luisa VazFons SchreursMarie-Françoise ReyniersGuy MarinDagmar D'hooge

Ab initio based kinetic Monte Carlo analysis to unravel the propagation kinetics in vinyl acetate pulsed laser polymerization

Gilles DesmetYoshi MarienPaul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in POLYMER CHEMISTRY

An advanced kinetic modeling for reactive polymer processing

Julio César Hernández OrtizPaul Van SteenbergeJan DuchateauCarolina Toloza PorrasFons SchreursMarie-Françoise ReyniersGuy MarinDagmar D'hooge

An update on the pivotal role of kinetic modeling for the mechanistic understanding and design of bulk and solution RAFT polymerization

Nils De RybelPaul Van SteenbergeMarie-Françoise ReyniersChristopher Barner-KowollikDagmar D'hoogeGuy Marin

A1 Journal Article in MACROMOLECULAR THEORY AND SIMULATIONS

Estimating the photodissociation quantum yield from PLP-SEC peak heights

Yoshi MarienPaul Van SteenbergeKatrin KocklerChristopher Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A1 Journal Article in POLYMER CHEMISTRY

Fusing light-induced step-growth processes with RAFT chemistry for segmented copolymer synthesis : a synergetic experimental and kinetic modeling study

Thomas GegenhuberLies De KeerAnja GoldmannPaul Van SteenbergeJan MuellerMarie-Françoise ReyniersJan MenzelDagmar D'hoogeChristopher Barner-Kowollik

A1 Journal Article in MACROMOLECULES

How penultimate monomer unit effects and initiator choice influence ICAR ATRP of n-butyl acrylate and methyl methacrylate

Stijn FierensPaul Van SteenbergeMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A1 Journal Article in AICHE JOURNAL

Kinetic Monte Carlo generation of complete electron spray ionization mass spectra for acrylate macromonomer synthesis

Paul Van SteenbergeJoke VandenberghMarie-Françoise ReyniersThomas JunkersDagmar D'hoogeGuy Marin

A1 Journal Article in MACROMOLECULES

Kinetic Monte Carlo modeling extracts information on chain initiation and termination from complete PLP-SEC traces

Yoshi MarienPaul Van SteenbergeChristopher Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

A1 Journal Article in MACROMOLECULES

Microstructural design of functional polymeric materials : a model-guided approach

Stijn FierensMarie-Françoise ReyniersPaul Van Steenberge

Model-based design of reaction conditions for segmented copolymer synthesis by combining step : and chain-growth polymerization

T. GegenhuberLies De KeerPaul Van SteenbergeA. GoldmannMarie-Françoise ReyniersC. Barner-KowollikDagmar D'hooge

Modeling the reaction event history and microstructure of individual macrospecies in post-polymerization modification

Julio César Hernández OrtizPaul Van SteenbergeMarie-Françoise ReyniersGuy MarinDagmar D'hoogeJan DuchateauKlaas RemerieCarolina TolozaAna Luisa VazFons Schreurs

A1 Journal Article in AICHE JOURNAL

New perspectives for step-growth polymerization : light driven step-growth fused with chain extension via RAFT polymerization

Lies De KeerThomas GegenhuberPaul Van SteenbergeAnja GoldmannMarie-Françoise ReyniersDagmar D'hoogeChristopher Barner-Kowollik

Pulsed Laser Polymerization Revisited : From the Photodissociation Quantum Yield to the Chain Initiation, Propagation, Backbiting and Termination Reactivity

Yoshi MarienPaul Van SteenbergeKatrin KocklerChristopher Barner-KowollikMarie-Françoise ReyniersGuy MarinDagmar D'hooge

Step-growth polymers as macro chain transfer agents - an experimental and theoretical study

Thomas GegenhuberLies De KeerAnja GoldmannPaul Van SteenbergeMarie-Françoise ReyniersDagmar D'hoogeChristopher Barner-Kowollik

The relevance of the termination rate coefficient model to accurately describe the chain length distribution in the industrial production of expandable polystyrene

Lies De KeerPaul Van SteenbergeMarie-Françoise ReyniersKlaus-Dieter HungenbergDagmar D'hoogeGuy Marin

The synergy of experiments and modeling to identify all monomer sequences and functional groups in copolymerization processes

Paul Van SteenbergeLies De KeerDries DevlaminckMarie-Françoise ReyniersDagmar D'hooge

Waterborne electrospinning of poly(N-isopropylacrylamide) by control of environmental parameters

Ella SchoolaertPaulien RyckxJozefien GeltmeyerSamarendra MajiPaul Van SteenbergeDagmar D'hoogeRichard HoogenboomKaren De Clerck

A1 Journal Article in ACS APPLIED MATERIALS & INTERFACES

2016

A full exploitation of the pulsed laser polymerization technique to assess all important rate coefficients in acrylate radical polymerization

Yoshi MarienPaul Van SteenbergeKB KocklerC Barner-KowollikMarie-Françoise ReyniersDagmar D'hoogeGuy Marin

A new method for the measurement of the backbiting rate coefficient in acrylate radical polymerization

Yoshi MarienPaul Van SteenbergeKatrin KocklerCristopher Barner-KowollikMarie-Françoise ReyniersDagmar D'hoogeGuy Marin

A novel method for the measurement of accurate degenerative chain transfer coefficients: proof of concept and experimental validation

Pieter DerbovenPaul Van SteenbergeMarie-Françoise ReyniersC Barner-KowollikDagmar D'hooge

A1 Journal Article in POLYMER CHEMISTRY

An alternative method to estimate the bulk backbiting rate coefficient in acrylate radical polymerization

Yoshi MarienPaul Van SteenbergeKatrin B KocklerChristopher Barner-KowollikMarie-Françoise ReyniersDagmar D'hoogeGuy Marin

A1 Journal Article in POLYMER CHEMISTRY

Chain transfer in degenerative RAFT polymerization revisited: a comparative study of literature models

Pieter DerbovenPaul Van SteenbergeMarie-Françoise ReyniersC Barner-KowollikDagmar D'hoogeGuy Marin

A1 Journal Article in MACROMOLECULAR THEORY AND SIMULATIONS

Detailed kinetic analysis of reversible deactivation radical polymerization

Dagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

In silico based design of nitroxide mediated polymerization: from homopolymers to sequence controlled polymers

Stijn FierensPaul Van SteenbergeSofia TelitelMarie-Françoise ReyniersJean - François LutzDagmar D'hoogeGuy Marin

Model-based design of homogeneous MADIX/RAFT polymerization of styrene

Dries DevlaminckLies De KeerPaul Van SteenbergeMarie-Françoise ReyniersDagmar D'hoogeGuy Marin

Model-based design of the microstructure of individual copoly(2-oxaziline) chains

Paul Van SteenbergeB VerbraeckenMarie-Françoise ReyniersRichard HoogenboomDagmar D'hooge

Model-based design to push the boundaries of sequence control

Stijn FierensSofia TelitelPaul Van SteenbergeMarie-Françoise ReyniersGuy MarinJean-François LutzDagmar D'hooge

A1 Journal Article in MACROMOLECULES

Modeling of monomer sequences along copolymer chains

Dagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

Bookchapter in Online reference database chemistry, molecular sciences and chemical engineering

Multi-objective optimization of feeding rates and temperature program for nitroxide mediated (co)polymerization of styrene and n-butyl acrylate

Paul Van SteenbergeStijn FierensMarie-Françoise ReyniersDagmar D'hoogeGuy Marin

New insights in the treatment of waste water with graphene: dual-site adsorption by sodium dodecylbenzenesulfonate

Israel Juan Chavez SumarrivaPaul Van SteenbergeDagmar D'hooge

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The strength of multi-scale modeling to unveil the complexity of radical polymerization

Dagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in PROGRESS IN POLYMER SCIENCE

2015

A combined experimental and modeling study of the nitroxide mediated polymerization of styrene initiated by BlocBuilderTM

Stijn FierensDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

A comparative study of RAFT polymerization of n-butyl acrylate under microflow and batch conditions

Pieter DerbovenPaul Van SteenbergeJ VandenberghMarie-Françoise ReyniersT JunkersDagmar D'hoogeGuy Marin

A comparison of acrylate kinetics in batch and microreactors under RAFT solution polymerization conditions

Pieter DerbovenPaul Van SteenbergeJ VandenberghMarie-Françoise ReyniersT JunkersDagmar D'hoogeGuy Marin

A kinetic study of RAFT polymerization of styrene with 2-Cyano-2-Propyl Dodecyl Trithiocarbonate

Nils De RybelPieter DerbovenPaul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

A kinetic study of RAFT polymerization of styrene with 2-Cyano-2-Propyl Dodecyl Trithiocarbonate

Nils De RybelPieter DerbovenPaul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

A novel 4-dimensional modeling strategy for optimization of NMP mini- and microemulsion

Dagmar D'hoogePaul Van SteenbergeS GeorgeMarie-Françoise ReyniersMF CunninghamGuy Marin

Exploring the full potential of reversible deactivation radical polymerization using pareto-optimal fronts

Stijn FierensDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in POLYMERS

Improved livingness and control over branching in RAFT polymerization of acrylates : could microflow synthesis make the difference?

Pieter DerbovenPaul Van SteenbergeJoke VandenberghMarie-Françoise ReyniersThomas JunkersDagmar D'hoogeGuy Marin

Improved livingness and control over branching in RAFT polymerization of acrylates: could microflow synthesis make the difference?

Pieter DerbovenPaul Van SteenbergeJoke VandenberghMarie-Françoise ReyniersThomas JunkersDagmar D'hoogeGuy Marin

A1 Journal Article in MACROMOLECULAR RAPID COMMUNICATIONS

Improved mechanistic insights into radical sulfinyl precursor MDMO-PPV synthesis by combining microflow technology and computer simulations

Neomy ZaquenPaul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy MarinJoke VandenberghLaurence LutsenDirk JM VanderzandeThomas Junkers

A1 Journal Article in MACROMOLECULES

Improved simulation of miniemulsion NMP of acrylates: relevance of partitioning and short chain branch formation

Dagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersMF CunninghamGuy Marin

Kinetic Monte Carlo optimization of reactant feed control toward tailored gradient copolymers

Paul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

MAMA-SG1 initiated nitroxide mediated polymerization of styrene: from Arrhenius parameters to model-based design

Stijn FierensDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Model-based design of the polymer microstructure : bridging the gap between polymer chemistry and engineering

Dagmar D'hoogePaul Van SteenbergePieter DerbovenMarie-Françoise ReyniersGuy Marin

Model-based design of the polymer microstructure: bridging the gap between polymer chemistry and engineering

Dagmar D'hoogePaul Van SteenbergePieter DerbovenMarie-Françoise ReyniersGuy Marin

A1 Journal Article in POLYMER CHEMISTRY

Model-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-oxazoline

Paul Van SteenbergeBart VerbraekenMarie-Françoise ReyniersRichard HoogenboomDagmar D'hooge

A1 Journal Article in MACROMOLECULES

Monomer sequences of individual copoly(2-oxazoline) chains based on 2-Methyl-2-oxazoline and 2-Phenyl-2-Oxazoline: visualization and model-based design

Paul Van SteenbergeB VerbraeckenMarie-Françoise ReyniersRichard HoogenboomDagmar D'hooge

Nature of poly(2-oxazoline) gradient copolymers

B VerbraeckenPaul Van SteenbergeMarie-Françoise ReyniersDagmar D'hoogeSK FilippovR Hoogenboom

Nitroxide mediated polymerization of styrene: from Arrhenius parameters to NMP kinetics and explicit visualization of microstructure

Stijn FierensDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

Novel heuristics for mediating radical chain reactions: a stochastic simulation of the synthesis of copolymers with tailored monomer sequences

Paul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

Strength of model-based design for the synthesis of well-defined macromolecular architectures via a radical mechanism

Dagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

Systematic investigation of alkyl sulfonate initiators for the cationic ring-opening polymerization of 2-oxazolines revealing optimal combinations of monomers and initiators

Mathias GlassnerDagmar D'hoogeJin Young ParkPaul Van SteenbergeBryn MonneryMarie-Françoise ReyniersRichard Hoogenboom

A1 Journal Article in EUROPEAN POLYMER JOURNAL

The strength of model-based design for nitroxide mediated polymerization

Dagmar D'hoogeStijn FierensPaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

2014

4-dimensional modeling strategy for an improved understanding of miniemulsion NMP of acrylates initiated by SG1-macroinitiator

Paul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy MarinM.F. Cunningham

A1 Journal Article in MACROMOLECULES

Controlled synthesis of poly(BMA-co-BA) via ARGET ATRP: insights and improvement

Kevin PaynePaul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy MarinRA HutchinsonMF Cunningham

A1 Journal Article in POLYMER INTERNATIONAL

Fed-batch control and visualization of monomer sequences of individual ICAR ATRP gradient copolymer chains

Dagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in POLYMERS

ICAR ATRP for estimation of intrinsic macro-activation/deactivation Arrhenius parameters under polymerization condition

Carolina Toloza PorrasDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Improved insights on the kinetics of the radical sulfinyl PPV polymerization

N ZaquenJ VandenberghPaul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy MarinL LutsenDJM VanderzandeT Junkers

Improved kinetic Monte Carlo simulation of chemical composition-chain length distributions in polymerization processes

Paul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in CHEMICAL ENGINEERING SCIENCE

Kinetic Monte Carlo based design of 2-oxazoline sequences targeting improved copolymer properties

Paul Van SteenbergeBart VerbraekenDagmar D'hoogeMarie-Françoise ReyniersRichard HoogenboomGuy Marin

Kinetic Monte Carlo calculation of electrospray ionization mass spectra toward the determination of rate coefficients for radical migration, inter- and intramolecular transfer

Paul Van SteenbergeDagmar D'hoogeJ BandenberghMarie-Françoise ReyniersT JunkersGuy Marin

Midchain Radical Migration: From Experimental Observation to Improved Modelling of Acrylate Polymerizations

J VandenberghPaul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy MarinT Junkers

Model-based design of nitroxide mediated polymerization of styrene

Stijn FierensDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

Recent advances in kinetic Monte Carlo techniques for an improved understanding of polymerization processes

Paul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

Systematic Investigation of Alkyl Sulfonate Initiators for the Cationic Ring-Opening Polymerization of 2-Ethyl -2-Oxazoline

Mathias GlassnerPaul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersR Hoogenboom

2013

A kinetic Monte Carlo methodology for tracking monomer sequences in copolymers

Paul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

A theoretical exploration of the potential of ICAR ATRP for one- and two-pot synthesis of well-defined diblock copolymers

Carolina Toloza PorrasDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

A1 Journal Article in MACROMOLECULAR REACTION ENGINEERING

Advanced kinetic Monte Carlo optimization of the synthesis of well-defined (co)polymers via atom transfer radical and nitroxide mediated polymerization

Paul Van SteenbergeDagmar D'hoogeCarolina Toloza PorrasStijn FierensMarie-Françoise ReyniersGuy Marin

ARGET ATRP of butyl methacrylate: utilizing kinetic modeling to understand experimental trends

Kevin PayneDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersMF CunninghamRA HutchinsonGuy Marin

A1 Journal Article in MACROMOLECULES

Bivariate kinetic Monte Carlo simulations to unravel the role of mid-chain radical migration in the synthesis of low dispersity acrylate macromonomers

Paul Van SteenbergeDagmar D'hoogeJ VandenberghMarie-Françoise ReyniersT JunkersGuy Marin

Comparative kMC study of the sulfinyl and dithiocarbamate precursor routes toward highly regioregular MDMO-PPV

Paul Van SteenbergeDagmar D'hoogeJ VandenberghMarie-Françoise ReyniersPJ AdriaensensDJM VanderzandeGuy Marin

A1 Journal Article in MACROMOLECULAR THEORY AND SIMULATIONS

Efficient stochastic calculation of the chemical composition chain length distribution accounting for possible diffusional limitations

Paul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

Evaluation of gradient quality of copoly(2-oxazoline)s

Dagmar D'hoogePaul Van SteenbergeBart VerbraekenMarie-Françoise ReyniersRichard HoogenboomGuy Marin

Kinetic modeling of ARGET ATRP of BMA/BA: the importance of slow initiation at low copper levels

Kevin PayneMF cunninghamRA HutchinsonDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

Macromol. React. Eng. 7/2013

Carolina Toloza PorrasDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

Multivariate kinetic Monte Carlo simulation: the case of radical (co)polymerizations

Paul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

One- and two-pot synthesis of well-defined diblock copolymers by ICAR ATRP: a theoretical exploration

Carolina Toloza PorrasDagmar D'hoogePaul Van SteenbergeMarie-Françoise ReyniersGuy Marin

The kinetic Monte Carlo simulated linear gradient quality as new copolymer property: the case of ATRP

Paul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy MarinY WangM ZhongD KonkolewiczK Matyjaszewski

Tuning the gradient quality via controlled radical polymerization

Paul Van SteenbergeDagmar D'hoogeYu WangMingjiang ZhongMarie-Françoise ReyniersDominik KonkolewiczKrzysztof MatyjaszewskiGuy Marin

2012

Linear gradient quality of ATRP copolymers

Paul Van SteenbergeDagmar D'hoogeYu WangMingjiang ZhongMarie-Françoise ReyniersDominik KonkolewiczKrzysztof MatyjaszewskiGuy Marin

A1 Journal Article in MACROMOLECULES

Model based determination of linear gradient quality of ATRP copolymers

Paul Van SteenbergeDagmar D'hoogeY WangM ZhongMarie-Françoise ReyniersD KonkolewiczK MatyjaszewskiGuy Marin

Stochastic modeling of radical polymerizations

Paul Van SteenbergeMarie-Françoise ReyniersGuy Marin

2011

Kinetic Monte Carlo modeling of precursor route synthesis for conjugated polymers

Paul Van SteenbergeDagmar D'hoogeMarie-Françoise ReyniersGuy Marin

Kinetic Monte Carlo modeling of the sulfinyl precursor route for poly(p-phenylene vinylene) synthesis

Paul Van SteenbergeJoke VandenberghDagmar D'hoogeMarie-Françoise ReyniersPeter J AdriaensensLaurence LutsenDirk JM VanderzandeGuy Marin

A1 Journal Article in MACROMOLECULES

2010

Kinetic modeling of quinoid polymerizations as precursor routes toward PPV synthesis: influence of reaction conditions on polymer yield

Paul Van SteenbergeJ VandenberghDJM VanderzandeMarie-Françoise ReyniersGuy Marin

Kinetic modeling of the sulfinyl route toward the synthesis of conjugated polymers : competition between anionic and radical initiation

Paul Van SteenbergeJoke VandenberghDirk JM VanderzandeMarie-Françoise ReyniersGuy Marin

Kinetic modelling of the formation and polymerization of para-quinodimethane derivatives for the synthesis of poly(para-phenylene vinylene) precursors

Paul Van SteenbergeMarie-Françoise ReyniersGuy MarinJoke VandenberghDirk JM Vanderzande