Improved Approach for ab Initio Calculations of Rate Coefficients for Secondary Reactions in Acrylate Free-Radical Polymerization.

Fernando A Lugo, Mariya Edeleva, Paul H M Van Steenberge, Maarten K Sabbe

Abstract read

In one paragraph

Article in Polymers, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

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3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

The Chemistry of Behind the UV-Curable Nail Polishes.Polymers · 2025
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4 · The record

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5 · Who and what money

Authors and funding

4 authors.

Fernando A LugoLaboratory for Chemical Technology (LCT), Department of Materials, Textiles, and Chemical Engineering, Ghent University, Technologiepark-Zwijnaarde 125, 9052 Ghent, Belgium.ORCID 0009-0000-1834-3309

Mariya EdelevaCenter for Polymer and Material Technology (CPMT), Department of Materials, Textiles, and Chemical Engineering, Ghent University, Technologiepark-Zwijnaarde 130, 9052 Ghent, Belgium.ORCID 0000-0003-0421-237X

Paul H M Van SteenbergeLaboratory for Chemical Technology (LCT), Department of Materials, Textiles, and Chemical Engineering, Ghent University, Technologiepark-Zwijnaarde 125, 9052 Ghent, Belgium.ORCID 0000-0001-6244-1299

Maarten K SabbeLaboratory for Chemical Technology (LCT), Department of Materials, Textiles, and Chemical Engineering, Ghent University, Technologiepark-Zwijnaarde 125, 9052 Ghent, Belgium.ORCID 0000-0003-4824-2407

Funding

Research Fund of Ghent University BOF/01N03819

6 · The paper itself

Abstract

Secondary reactions in radical polymerization pose a challenge when creating kinetic models for predicting polymer structures. Despite the high impact of these reactions in the polymer structure, their effects are difficult to isolate and measure to produce kinetic data. To this end, we used solvation-corrected M06-2X/6-311+G(d,p) ab initio calculations to predict a complete and consistent data set of intrinsic rate coefficients of the secondary reactions in acrylate radical polymerization, including backbiting, β-scission, radical migration, macromonomer propagation, mid-chain radical propagation, chain transfer to monomer and chain transfer to polymer. Two new approaches towards computationally predicting rate coefficients for secondary reactions are proposed: (

Indexed as

ab initioacrylateskinetic Monte Carlokinetics of radical polymerizationpulsed-laser polymerizationsecondary reactions

Identifiers

PMID38611129

DOI10.3390/polym16070872

PMCPMC11013146

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LicenceCC BY

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.