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 …

Progress in reaction mechanisms and reactor technologies for thermochemical recycling of poly (methyl methacrylate)

EKC Moens, K De Smit, YW Marien, AD Trigilio… - Polymers, 2020 - mdpi.com
Chemical or feedstock recycling of poly (methyl methacrylate)(PMMA) by thermal
degradation is an important societal challenge to enable polymer circularity. The annual …

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 …

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

K De Smit, YW Marien, KM Van Geem… - Reaction Chemistry & …, 2020 - pubs.rsc.org
One of the challenges faced by modern society is the realization of a circular economy for
polymer products. A bottleneck is the understanding of (co) polymer synthesis and …

Choosing the ideal photoinitiator for free radical photopolymerizations: predictions based on simulations using established data

A Eibel, DE Fast, G Gescheidt - Polymer Chemistry, 2018 - pubs.rsc.org
We present a tool for predicting the initiation efficiency of various type 1 (α-cleavage)
photoinitiators for free radical photopolymerization. The amount of initiated polymer chains is …

Quantitative structure–property relationship model for predicting the propagation rate coefficient in free-radical polymerization

Y Shi, M Yu, J Liu, F Yan, ZH Luo, YN Zhou - Macromolecules, 2022 - ACS Publications
In this work, a generalized quantitative structure–property relationship (QSPR) model is
developed for predicting kp by using norm index (NI)-based descriptors, which is the so …

Translating simulated chain length and molar mass distributions in chain‐growth polymerization for experimental comparison and mechanistic insight

YW Marien, M Edeleva, FL Figueira… - Macromolecular …, 2021 - Wiley Online Library
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 …

Impact of side reactions on molar mass distribution, unsaturation level and branching density in solution free radical polymerization of n-butyl acrylate under well …

M Edeleva, YW Marien, PHM Van Steenberge… - Polymer …, 2021 - pubs.rsc.org
The radical chemistry of polyacrylate synthesis is non-trivial, due to a significant amount of
side reactions. Backbiting transforms conventional secondary end-chain radicals (ECRs) in …

Preparation of well-defined Poly (Vinyl alcohol) by hydrolysis of Poly (Vinyl acetate) synthesized by RAFT suspension polymerization

HR Hedayati, M Khorasani, M Ahmadi, N Ballard - Polymer, 2022 - Elsevier
Abstract Poly (vinyl alcohol)(PVA) is a widely used synthetic polymer that is made by
hydrolysis of poly (vinyl acetate)(PVAc). A significant challenge in the production of well …

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 …