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

Progress in Polymer Science, Journal Year: 2022, Volume and Issue: 130, P. 101555 - 101555

Published: May 7, 2022

Language: Английский

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Kinetic modeling of the concurrent tandem free-radical copolymerization / transesterification: Copolymers via in-situ MMA transformation from the DEAEMA alcoholysis

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 159955 - 159955

Published: Jan. 1, 2025

Language: Английский

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Pushing forward kinetic modeling tools for polymer circularity design and recycling

Fundamental Research, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Language: Английский

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Advancing polyethylene pyrolysis kinetics: A tree-based kinetic Monte Carlo approach with Bayesian optimization

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 160686 - 160686

Published: Feb. 1, 2025

Language: Английский

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Bayesian tuned kinetic Monte Carlo modeling of polystyrene pyrolysis: Unraveling the pathways to its monomer, dimers, and trimers formation

Chemical Engineering Journal, Journal Year: 2022, Volume and Issue: 455, P. 140708 - 140708

Published: Dec. 5, 2022

Language: Английский

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

Reaction Chemistry & Engineering, Journal Year: 2020, Volume and Issue: 6(4), P. 640 - 661

Published: Dec. 10, 2020

An innovative coupled matrix-based Monte Carlo (CMMC) concept has been applied to successfully assess the detailed description of molecular build-up linear and non-linear chains in free-radical induced grafting precursors chains.

Language: Английский

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Polymer reaction engineering meets explainable machine learning

Computers & Chemical Engineering, Journal Year: 2023, Volume and Issue: 177, P. 108356 - 108356

Published: July 17, 2023

Language: Английский

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Cost‐efficient modeling of distributed molar mass and topological variations in graft copolymer synthesis by upgrading the method of moments

AIChE Journal, Journal Year: 2021, Volume and Issue: 68(4)

Published: Dec. 30, 2021

Abstract Cost‐efficient deterministic method of moments solvers, as widely used to calculate average characteristics chemical processes driven by population variations (e.g., chain lengths), can be a posteriori extended with approximated solutions delivering distributed properties length distributions). However, these are rarely verified, specifically for complex systems many members and strong coupling, is the case industrially relevant free‐radical‐induced grafting (FRIG) toward graft copolymer (GC) synthesis monomer unit dependent reactions. FRIG, studied in present work polybutadiene at low styrene conversions, an important process, example, production compatibilizers high‐impact materials. Deterministic model validation uniquely performed benchmarking medium molar mass (MM) results (29 topologies) log‐molar distribution detailed matrix‐based kinetic Monte Carlo simulation output, inherently capable mapping distributions. The GC product identified heterogeneous mixture MM, composition, molecular topology any conversion. structural evolution during further theoretically related both one‐dimensional size‐exclusion chromatography (1D‐SEC) two‐dimensional liquid (2D‐LC) analysis. It shown that conventional SEC—even absence broadening—is insufficient separation, mainly due unavoidable coelution topologically different species. In case, parallel running advanced modeling tools allows interpretation.

Language: Английский

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

Polymer Chemistry, Journal Year: 2021, Volume and Issue: 12(14), P. 2095 - 2114

Published: Jan. 1, 2021

The paper describes the influence of side reactions in isothermal solution free-radical polymerization n-butyl acrylate accounting for chain-length dependent diffusional limitations on termination.

Language: Английский

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Quantitative Structure–Property Relationship Model for Predicting the Propagation Rate Coefficient in Free-Radical Polymerization

Macromolecules, Journal Year: 2022, Volume and Issue: 55(21), P. 9397 - 9410

Published: Sept. 26, 2022

In this work, a generalized quantitative structure–property relationship (QSPR) model is developed for predicting kp by using norm index (NI)-based descriptors, which the so-called (T, NI)-QSPR model. The as-developed enables use of one unified formula to calculate values wide range monomers, including linear and branched (meth)acrylates, nitrogen-containing methacrylates, hydroxyl-containing so forth. Importantly, exhibits excellent performance when compared with benchmark from literature, validation proves reasonable goodness-of-fit, robustness, predictivity, reliability Meanwhile, Arrhenius parameters show clear kinetic behavior, indicating that acrylates have smaller fit, Ea than render higher activities in free-radical polymerization acrylates. Notably, allows prediction monomer mixtures new monomers. view satisfactory accuracy determining values, it expected our proposed method will contribute determination beyond propagation kinetics range, obtained can further improve fundamental understanding radical kinetics.

Language: Английский

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