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

Kyann De Smit, Yoshi W. Marien, Kevin M. Van Geem, +2

Reaction Chemistry & Engineering

Chemical KineticsEngineeringMolecular LevelChemical RecyclingOrganic Chemistry +16

Benchmarking Stochastic and Deterministic Kinetic Modeling of Bulk and Solution Radical Polymerization Processes by Including Six Types of Factors Two

Lies De Keer, Freddy L. Figueira, Yoshi W. Marien, +4

Macromolecular Theory and Simulations

EngineeringMonte Carlo MethodsComputational ChemistryMarkov Chain Monte CarloChemistry +24

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

Kyann De Smit, Tom Wieme, Yoshi W. Marien, +3

Reaction Chemistry & Engineering

EngineeringMechanical EngineeringMolding (Process)Polymer TechnologyPolymer Processing +17

Roadmap for Monomer Conversion and Chain Length-Dependent Termination Reactivity Algorithms in Kinetic Monte Carlo Modeling of Bulk Radical Polymerization

Kyann De Smit, Yoshi W. Marien, Mariya Edeleva, +2

Industrial & Engineering Chemistry Research

Chemical KineticsRadical PolymerizationEngineeringComputational ChemistryChemistry +16

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

Mariya Edeleva, Kyann De Smit, Simon Debrie, +3

Current Opinion in Green and Sustainable Chemistry

Materials ScienceEngineeringPolymer TechnologySustainable Polymer ProcessingPolymer Recycling +10

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

Kyann De Smit, Mariya Edeleva, Alessandro D. Trigilio, +3

Reaction Chemistry & Engineering

Chemical KineticsEngineeringSoft MatterPolymer ProcessingPolymer Physic +15

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, +5

Chemical Engineering Journal

Chemical KineticsEngineeringMaterial SimulationComputational ChemistryChemistry +14

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

Kyann De Smit, Yoshi W. Marien, Paul Van Steenberge, +2

Reaction Chemistry & Engineering

EngineeringIndustrial SustainabilityBioplasticBio-based MaterialBiomedical Engineering +15

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, +2

Advanced Theory and Simulations