Precision polymer synthesis by controlled radical polymerization: Fusing the progress from polymer chemistry and reaction engineering
During the first 100 years of polymer science, controlled radical polymerization (also
recommended as reversible deactivation radical polymerization) is undoubtedly a …
recommended as reversible deactivation radical polymerization) is undoubtedly a …
Connecting gas-phase computational chemistry to condensed phase kinetic modeling: The state-of-the-art
M Edeleva, PHM Van Steenberge, MK Sabbe… - Polymers, 2021 - mdpi.com
In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not
only providing the ranking of chemical reactivities and energy barriers (eg, for optimal …
only providing the ranking of chemical reactivities and energy barriers (eg, for optimal …
Radical polymerization of acrylates, methacrylates, and styrene: Biobased approaches, mechanism, kinetics, secondary reactions, and modeling
Biobased polymer molecules are a goal for the future. Here, the different intermediate
pathways toward renewable structural constituents, which can substitute petrochemically …
pathways toward renewable structural constituents, which can substitute petrochemically …
Gillespie-driven kinetic Monte Carlo algorithms to model events for bulk or solution (bio) chemical systems containing elemental and distributed species
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 …
of processes in many research fields including (bio) chemical engineering and biology. One …
Update and critical reanalysis of IUPAC benchmark propagation rate coefficient data
We present an updated and expanded dataset of benchmark propagation rate coefficient
(kp) data obtained from pulsed laser polymerization (PLP) of 13 vinyl monomers (styrene …
(kp) data obtained from pulsed laser polymerization (PLP) of 13 vinyl monomers (styrene …
Bayesian tuned kinetic Monte Carlo modeling of polystyrene pyrolysis: Unraveling the pathways to its monomer, dimers, and trimers formation
The current kinetic models for polystyrene (PS) pyrolysis contain many simplifications to
reduce their size and the corresponding simulation time. Moreover, they are often based on …
reduce their size and the corresponding simulation time. Moreover, they are often based on …
Unveiling solvent effects on β-scissions through metadynamics and mean force integration
This study introduces a methodology that combines accelerated molecular dynamics and
mean force integration to investigate solvent effects on chemical reaction kinetics. The newly …
mean force integration to investigate solvent effects on chemical reaction kinetics. The newly …
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 …
the biomedical field as well as for degradable single use polymeric materials. To fully exploit …
Translating simulated chain length and molar mass distributions in chain‐growth polymerization for experimental comparison and mechanistic insight
The molar mass distribution (MMD), which is also known as the molecular weight distribution
(MWD), is a key molecular property for a polymerization process, as it determines polymer …
(MWD), is a key molecular property for a polymerization process, as it determines polymer …
Sequence-Defined Multiblock Copolymer Nanoengineered Particles from Polymerization-Induced Self-Assembly (PISA): Synthesis and Film Formation
Multiblock copolymers synthesized via reversible addition–fragmentation transfer (RAFT)
emulsion polymerization offer a pathway to creating new nanoengineered materials …
emulsion polymerization offer a pathway to creating new nanoengineered materials …