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

Source
Industrial and engineering chemistry research - ISSN 0888-5885-64:20 (2025) p. 9974-9992
Author(s)
    Tomas Romero Pietrafesa, Alessandro D. Trigilio, Yoshi Marien, Pablo Reyes, Mariya Edeleva, Mariano Asteasuain, Paul H.M. Van Steenberge, Dagmar R. D'hooge

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)

Source
Chemical engineering journal - ISSN 1385-8947-507 (2025) p. 1-14
Author(s)

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

Source
Reaction chemistry & engineering - ISSN 2058-9883-9:6 (2024) p. 1334-1353
Author(s)
    Elnaz Zeinali, Yoshi Marien, Mariya Edeleva, Sean R. George, Michael F. Cunningham, Dagmar R. D'hooge, Paul H.M. Van Steenberge

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

Source
Advanced theory and simulations - ISSN 2513-0390-7:2 (2024) p. 1-16
Author(s)
    Alessandro D. Trigilio, Yoshi Marien, Kyann De Smit, Paul H.M. Van Steenberge, Dagmar D'hooge

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

Source
Applied Research - ISSN 2702-4288-3:5 (2024) p. 1-10
Author(s)
    Yoshi Marien, Maofan Zhou, Mariya Edeleva, Dagmar R. D'hooge