[HTML][HTML] Mechanochemical tools for polymer materials

Y Chen, G Mellot, D van Luijk, C Creton… - Chemical Society …, 2021 - pubs.rsc.org
Mechanochemistry provides a unique approach to investigate macroscopic deformation,
failure and healing of polymer materials. The development of mechanophores–molecular …

Computational prediction of the molecular configuration of three-dimensional network polymers

L De Keer, KI Kilic, PHM Van Steenberge… - Nature Materials, 2021 - nature.com
The three-dimensional arrangement of natural and synthetic network materials determines
their application range. Control over the real-time incorporation of each building block and …

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 …

Two step model for crosslinking polymerization with account of diffusion

N Sbirrazzuoli, S Vyazovkin - Chemical Engineering Journal, 2024 - Elsevier
The proposed model includes two parallel reactions, initiation and propagation that
respectively follow the reaction order and autocatalytic kinetics. The effect of diffusion is …

Synergy of advanced experimental and modeling tools to underpin the synthesis of static step-growth-based networks involving polymeric precursor building blocks

L De Keer, F Cavalli, D Estupiñán, AJD Krüger… - …, 2021 - ACS Publications
The strength of combining experimental design and advanced kinetic Monte Carlo (kMC)
modeling to understand step-growth network synthesis, commencing with a linear/star …

The erythromycin sorption removal at environmentally relevant concentration based on molecular imprinted polymer: Performance and mechanism

WM Xie, Y Wu, WY Yan, Y Ma, H Meng, GX Wang… - Environmental …, 2023 - Elsevier
The antibiotic pollution emerged in different environments has raised a great concern.
Adsorption is an effective method to solve the problem. However, conventional adsorbents …

[HTML][HTML] Hyperbranched Copolymers of Methacrylic Acid and Lauryl Methacrylate HP (MAA-co-LMA): Synthetic Aspects and Interactions with Biorelevant Compounds

A Balafouti, S Pispas - Pharmaceutics, 2023 - mdpi.com
The synthesis of novel copolymers using one-step reversible addition-fragmentation chain
transfer (RAFT) copolymerization of biocompatible methacrylic acid (MAA), lauryl …

Advances in Drug-Loaded Contact Lenses for Glaucoma: Materials, Evaluation Parameters, and Novel Drug Delivery Strategies with Modified Nanoparticles

KS Yadav, S Tripathi, J Vyas, D Singhal, G Joshi… - Journal of Drug Delivery …, 2024 - Elsevier
Glaucoma, a chronic eye disease characterized by high intraocular pressure, poses
challenges in drug delivery due to ocular physiological barriers. Traditional formulations …

Gelation suppression in RAFT polymerization

FY Lin, M Yan, EW Cochran - Macromolecules, 2019 - ACS Publications
In this article, we extend the understanding of gelation suppression in reversible addition–
fragmentation chain-transfer (RAFT) polymerization in systems with long primary chains and …

Distribution changes during thermal degradation of poly (styrene peroxide) by pairing tree-based kinetic Monte Carlo and artificial intelligence tools

O Dogu, PP Plehiers, R Van de Vijver… - Industrial & …, 2021 - ACS Publications
A tree-based kinetic Monte Carlo (kMC) model is presented that differentiates between 38
end-group pairs for isothermal degradation of poly (styrene peroxide)(PSP). The binary trees …