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

Francisco J. Arraez, Xiaowen Xu, Mariya Edeleva, Paul H. M. Van Steenberge, Yoshi W. Marien, Valentin-Victor Jerca, Richard Hoogenboom and Dagmar R. D'hooge

Polym. Chem., 2022, 13, 861
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Kinetic Monte Carlo residence time distributions and kinetics in view of extrusion-based polymer modification and recycling

K. De Smit, M. Edeleva, A. D. Trigilio, Y. W. Marien, P. H. M. Van Steenberge and D. R. D'hooge

React. Chem. Eng., 2023, 8, 563
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State-of-the-art heterogeneous polymerization kinetic modelling processes and their applications

Shu-Cen Lai, Jie Jin and Zheng-Hong Luo

React. Chem. Eng., 2025, 10, 942
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Playing with process conditions to increase the industrial sustainability of poly(lactic acid)-based materials

K. De Smit, Y. W. Marien, P. H. M. Van Steenberge, D. R. D'hooge and M. Edeleva

React. Chem. Eng., 2023, 8, 1598
DOI: 10.1039/D2RE00577H

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 Edeleva, Yoshi W. Marien, Paul H. M. Van Steenberge and Dagmar R. D'hooge

Polym. Chem., 2021, 12, 2095
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Simulation time analysis of kinetic Monte Carlo algorithmic steps for basic radical (de)polymerization kinetics of linear polymers

Alessandro D. Trigilio, Yoshi W. Marien, Mariya Edeleva, Dagmar R. D'hooge and Paul H. M. Van Steenberge

React. Chem. Eng., 2023, 8, 604
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State-of-the-art of industrial PET mechanical recycling: technologies, impact of contamination and guidelines for decision-making

Erion Bezeraj, Simon Debrie, Francisco J. Arraez, Pablo Reyes, Paul H. M. Van Steenberge, Dagmar R. D'hooge and Mariya Edeleva

RSC Sustainability, 2025, 3, 1996
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Multi-scale reactive extrusion modelling approaches to design polymer synthesis, modification and mechanical recycling

Kyann De Smit, Tom Wieme, Yoshi W. Marien, Paul H. M. Van Steenberge, Dagmar R. D'hooge and Mariya Edeleva

React. Chem. Eng., 2022, 7, 245
DOI: 10.1039/D1RE00556A

Procedures and Guidelines for Inputting and Output Smoothening of Kinetic Monte Carlo Distributions

Lies De Keer, Mariya Edeleva, Freddy L. Figueira, Pablo Reyes, Dagmar R. D'hooge and Paul H.M. Van Steenberge

Advcd Theory and Sims, 2022, 5
DOI: 10.1002/adts.202100580

An integrated off-lattice kinetic Monte Carlo (KMC)-molecular dynamics (MD) framework for modeling polyvinyl chloride dehydrochlorination

Feranmi V. Olowookere and C. Heath Turner

Chemical Engineering Science, 2025, 302, 120928
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Conformational Variations for Surface-Initiated Reversible Deactivation Radical Polymerization: From Flat to Curved Nanoparticle Surfaces

Francisco J. Arraez, Paul H. M. Van Steenberge, Julian Sobieski, Krzysztof Matyjaszewski and Dagmar R. D’hooge

Macromolecules, 2021, 54, 8270
DOI: 10.1021/acs.macromol.1c00855

Kinetic Monte Carlo Convergence Demands for Thermochemical Recycling Kinetics of Vinyl Polymers with Dominant Depropagation

Eli K. C. Moens, Yoshi W. Marien, Alessandro D. Trigilio, Kevin M. Van Geem, Paul H. M. Van Steenberge and Dagmar R. D’hooge

Processes, 2023, 11, 1623
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Exploiting mono‐ and hybrid nanocomposite materials for fused filament fabrication with acrylonitrile butadiene styrene as polymer matrix

Daniel V. A. Ceretti, Rudinei Fiorio, Tom Van Waeleghem, Arne Desmet, Bauke Florizoone, Ludwig Cardon and Dagmar R. D'hooge

J of Applied Polymer Sci, 2022, 139
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A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation

Tomás Romero Pietrafesa, Adriana Brandolin, Claudia Sarmoria and Mariano Asteasuain

Macro Theory & Simulations, 2023, 32
DOI: 10.1002/mats.202300018

Kinetic modeling of simultaneous polycondensation and free radical polymerization for polyurethane/poly(methyl methacrylate) interpenetrating polymer network

Jie Jin, Yin‐Ning Zhou and Zheng‐Hong Luo

AIChE Journal, 2022, 68
DOI: 10.1002/aic.17838

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

Yi‐Yang Wu, Freddy L. Figueira, Mariya Edeleva, Paul H. M. Van Steenberge, Dagmar R. D'hooge, Yin‐Ning Zhou and Zheng‐Hong Luo

AIChE Journal, 2022, 68
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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. Figueira, Pablo Reyes, Mariya Edeleva, Yoshi W. Marien, Yi-Yang Wu, Yin-Ning Zhou, Zheng-Hong Luo, Paul H.M. Van Steenberge and Dagmar R. D'hooge

Chemical Engineering Journal, 2024, 481, 148349
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Benchmark Cases and Guidelines for Kinetic Monte Carlo Simulations with Linear Polymers

Tomás Romero Pietrafesa, Alessandro D. Trigilio, Yoshi W. Marien, Pablo Reyes, Mariya Edeleva, Mariano Asteasuain, Paul H. M. Van Steenberge and Dagmar R. D’hooge

Ind. Eng. Chem. Res., 2025, 64, 9974
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The Dynamic Interplay of Cross-Linking and Exchange Reaction Probabilities during Vitrimer Synthesis: A Monte Carlo Approach

Jie Liu, Jie Jin, Robert Conka, Paul H. M. Van Steenberge, Dagmar R. D’hooge, Zheng-Hong Luo and Yin-Ning Zhou

Macromolecules, 2024, 57, 6927
DOI: 10.1021/acs.macromol.4c00173

A kinetic modeling framework for the peroxide-initiated radical polymerization of styrene in the presence of rubber particles from recycled tires

Dimitrios Meimaroglou, Daniela Florez and Guo-Hua Hu

Chemical Engineering Science, 2022, 248, 117137
DOI: 10.1016/j.ces.2021.117137

Pushing forward kinetic modeling tools for polymer circularity design and recycling

Jiang Wang, Tian-Tian Wang, Robert Conka, Dagmar R. D'hooge, Zheng-Hong Luo and Yin-Ning Zhou

Fundamental Research, 2025
DOI: 10.1016/j.fmre.2025.01.014

Reactively compatibilised 80/20 PA6/ABS blends: effect of various compatibilisers on morphology, dynamic mechanical analysis, crystallisation and thermal degradation kinetics

Bhagwan F. Jogi

Plastics, Rubber and Composites, 2023, 52, 75
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A Signal‐To‐Noise‐Ratio‐Based Automated Algorithm to accelerate Kinetic Monte Carlo Convergence in Basic Polymerizations

Alessandro D. Trigilio, Yoshi W. Marien, Kyann De Smit, Paul H.M. Van Steenberge and Dagmar R. D'hooge

Advcd Theory and Sims, 2024, 7
DOI: 10.1002/adts.202300637

Molecular scale-driven upgrading of extrusion technology for sustainable polymer processing and recycling

Mariya Edeleva, Kyann De Smit, Simon Debrie, Annabelle Verberckmoes, Yoshi W. Marien and Dagmar R. D'hooge

Current Opinion in Green and Sustainable Chemistry, 2023, 43, 100848
DOI: 10.1016/j.cogsc.2023.100848

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

Freddy L. Figueira, Alessandro D. Trigilio, Yi-Yang Wu, Yin-Ning Zhou, Zheng-Hong Luo, Paul H.M. Van Steenberge and Dagmar R. D'hooge

Chemical Engineering Journal, 2023, 452, 139389
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Thermal oxidation of acrylonitrile-butadiene-styrene: Origin of the ductile/brittle transition

Clément Freymond, Xavier Mackré-Delannoy, Alain Guinault, Carole Charbuillet and Bruno Fayolle

Polymer Degradation and Stability, 2022, 206, 110186
DOI: 10.1016/j.polymdegradstab.2022.110186

A graph theory assisted Monte Carlo algorithm for simulating the topology structure of LDPE and connection with molecular dynamics simulation

Jie Wang, Yu Ren, Yao Yang, Xiaoqiang Fan, Binbo Jiang, Zhengliang Huang, Jingdai Wang and Yongrong Yang

AIChE Journal, 2023, 69
DOI: 10.1002/aic.18111

Upgrading event driven Monte Carlo simulations for molecule‐based morphological control for battery and sensor applications

Yoshi W. Marien, Maofan Zhou, Mariya Edeleva and Dagmar R. D'hooge

Applied Research, 2024, 3
DOI: 10.1002/appl.202400048

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

Eli K.C. Moens, Yoshi W. Marien, Freddy L. Figueira, Alessandro D. Trigilio, Kyann De Smit, Kevin M. Van Geem, Paul H.M. Van Steenberge and Dagmar R. D'hooge

Chemical Engineering Journal, 2023, 475, 146105
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Precision polymer synthesis by controlled radical polymerization: Fusing the progress from polymer chemistry and reaction engineering

Yin-Ning Zhou, Jin-Jin Li, Tian-Tian Wang, Yi-Yang Wu and Zheng-Hong Luo

Progress in Polymer Science, 2022, 130, 101555
DOI: 10.1016/j.progpolymsci.2022.101555

Molecular Pathways for Polymer Degradation during Conventional Processing, Additive Manufacturing, and Mechanical Recycling

Daniel V. A. Ceretti, Mariya Edeleva, Ludwig Cardon and Dagmar R. D’hooge

Molecules, 2023, 28, 2344
DOI: 10.3390/molecules28052344

Kinetic modeling of the concurrent tandem free-radical copolymerization / transesterification: Copolymers via in-situ MMA transformation from the DEAEMA alcoholysis

Porfirio López-Domínguez, Enrique Saldívar-Guerra and Iván Zapata-González

Chemical Engineering Journal, 2025, 506, 159955
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Bridging principal component analysis and method of moments based parameter estimation for grafting of polybutadiene with styrene

Yi-Yang Wu, Freddy L. Figueira, Paul H.M. Van Steenberge, Dagmar R. D'hooge, Yin-Ning Zhou and Zheng-Hong Luo

Chemical Engineering Journal, 2021, 425, 130463
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Sensitivity analysis of isothermal free radical induced grafting through application of the distribution - Numerical fractionation - Method of moments

Chen-Xu Zhu, Yi-Yang Wu, Freddy L. Figueira, Paul H.M. Van Steenberge, Dagmar R. D'hooge, Yin-Ning Zhou and Zheng-Hong Luo

Chemical Engineering Journal, 2022, 444, 136595
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Exploring the ring-opening metathesis polymerization process by kinetic Monte Carlo simulation

Ákos Szabó, Béla Iván and Ervin Kovács

Chemical Engineering Journal Advances, 2024, 20, 100654
DOI: 10.1016/j.ceja.2024.100654

Deterministic modeling of non-adiabatic solution radical polymerization of n-butyl acrylate in light of runaway prevention

Ya-Nan Yang, Chen-Xu Zhu, Yin-Ning Zhou and Zheng-Hong Luo

Chemical Engineering Journal, 2022, 450, 138110
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Explicit Stochastic Modeling of Termination Chain Length Dependencies for All Disparate Radical Pairs in Single Phase Free Radical Induced Grafting

Freddy L. Figueira, Alessandro D. Trigilio, Yi-Yang Wu, Yin-Ning Zhou, Zhenghong Luo, Paul H.M. Van Steenberge and Dagmar D'hooge

SSRN Journal, 2022
DOI: 10.2139/ssrn.4181334

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 D. Trigilio, Yoshi W. Marien, Paul H.M. Van Steenberge and Dagmar R. D’hooge

Ind. Eng. Chem. Res., 2023, 62, 2583
DOI: 10.1021/acs.iecr.2c03979

Living polymerization in nano-scale volumes. Impact of process conditions on polymerization kinetics and product characteristics

Stanislaw Sosnowski and Ryszard Szymanski

Chemical Engineering Journal, 2022, 449, 137729
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Simulation of Molecular and Particle Properties of Polypropylene Produced in Multizone Circulating Reactors

Ya-Nan Yang, Hui Liu, Li-Tao Zhu, Jie Jin, Xi-Bao Zhang and Zheng-Hong Luo

Ind. Eng. Chem. Res., 2023
DOI: 10.1021/acs.iecr.3c00340

Precision of Architecture-Controlled Bottlebrush Polymer Synthesis: A Monte Carlo Analysis

Yash Laxman Kamble, Dylan J. Walsh and Damien Guironnet

Macromolecules, 2022, 55, 10255
DOI: 10.1021/acs.macromol.2c01835

Network Formation Kinetics of Poly(dimethylsiloxane) Based on Step-Growth Polymerization

Jie Jin, Ru-Qiu Zheng, Yin-Ning Zhou and Zheng-Hong Luo

Macromolecules, 2021, 54, 7678
DOI: 10.1021/acs.macromol.1c01131

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

Chen‐Xu Zhu, Jie Jin, Yi‐Yang Wu, Freddy L. Figueira, Mariya Edeleva, Paul H. M. Van Steenberge, Dagmar R. D'hooge, Yin‐Ning Zhou and Zheng‐Hong Luo

AIChE Journal, 2024, 70
DOI: 10.1002/aic.18297