Precision polymer synthesis by controlled radical polymerization: Fusing the progress from polymer chemistry and reaction engineering

YN Zhou, JJ Li, TT Wang, YY Wu, ZH Luo - Progress in Polymer Science, 2022 - Elsevier
During the first 100 years of polymer science, controlled radical polymerization (also
recommended as reversible deactivation radical polymerization) is undoubtedly a …

State‐Of‐The‐Art Quantification of Polymer Solution Viscosity for Plastic Waste Recycling

R Kol, T De Somer, DR D'hooge, F Knappich… - …, 2021 - Wiley Online Library
Solvent‐based recycling is a promising approach for closed‐loop recovery of plastic‐
containing waste. It avoids the energy cost to depolymerize the plastic but still allows to …

Opportunities, challenges, and pitfalls in making, characterizing, and understanding polymer brushes

CW Pester, HA Klok, EM Benetti - Macromolecules, 2023 - ACS Publications
Polymer brushes have been theoretically described, their behavior under diverse conditions
has been modeled, and their preparation via surface-initiated polymerizations (SIPs) has …

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

AD Trigilio, YW Marien… - Industrial & …, 2020 - ACS Publications
Stochastic modeling techniques have emerged as a powerful tool to study the time evolution
of processes in many research fields including (bio) chemical engineering and biology. One …

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

FL Figueira, YY Wu, YN Zhou, ZH Luo… - Reaction Chemistry & …, 2021 - pubs.rsc.org
One of the challenges for modelling of polymerization kinetics is the detailed description of
the molecular build-up of both linear and non-linear chains, specifically those with many …

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

K De Smit, YW Marien, PHM Van Steenberge… - Reaction Chemistry & …, 2023 - pubs.rsc.org
Polylactic acid (PLA) is an important polymer for the replacement of oil-based polymers in
the biomedical field as well as for degradable single use polymeric materials. To fully exploit …

[HTML][HTML] Going beyond the Carothers, Flory and Stockmayer equation by including cyclization reactions and mobility constraints

L De Keer, PHM Van Steenberge, MF Reyniers… - Polymers, 2021 - mdpi.com
A challenge in the field of polymer network synthesis by a step-growth mechanism is the
quantification of the relative importance of inter-vs. intramolecular reactions. Here we use a …

Crosslinking and gelation of polymer brushes and free polymer chains in a confined space during controlled radical polymerization─ a computer simulation study

P Polanowski, JK Jeszka, K Matyjaszewski - Macromolecules, 2023 - ACS Publications
The confinement effect on crosslinking and gelation during controlled/living
copolymerization of a monovinyl and a divinyl monomer was studied by Monte Carlo …

Monte Carlo simulation of surface-initiated polymerization: heterogeneous reaction environment

B Yang, S Liu, J Ma, Y Yang, J Li, BP Jiang, S Ji… - …, 2022 - ACS Publications
Computer simulations are widely applied to study surface-initiated polymerization (SIP), but
in many studies, the chains are assumed to grow at the same speed, implying a …

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

AD Trigilio, YW Marien, M Edeleva… - Computers & Chemical …, 2022 - Elsevier
Monte Carlo modeling has emerged as a powerful tool to describe system state variations in
many engineering systems. If distributed species are involved, the so-called Gillespie-based …