dc.contributor.author | Hamzehlou, Shaghayegh | |
dc.contributor.author | Barquero Salaberria, Aitor | |
dc.contributor.author | Agirre, Amaia | |
dc.contributor.author | Ruipérez Cillán, Fernando | |
dc.contributor.author | Leiza Recondo, José Ramón | |
dc.date.accessioned | 2024-10-14T14:33:41Z | |
dc.date.available | 2024-10-14T14:33:41Z | |
dc.date.issued | 2023-09-09 | |
dc.identifier.citation | European Polymer Journal 198 : (2023) // Article ID 112410 | es_ES |
dc.identifier.issn | 0014-3057 | |
dc.identifier.uri | http://hdl.handle.net/10810/69910 | |
dc.description.abstract | There is a great interest in replacing traditional oil-based monomers with more renewable bio-based ones. However, their replacement in current formulations is not straightforward. Herein, we investigate the origin of the microstructural differences of the homopolymers of 2-octyl acrylate (2-OA, bio-based) and its isomer 2-ethylhexyl acrylate (2-EHA, oil-based) synthesized by emulsion polymerization through Density Functional Theory calculations (DFT) and a kinetic Monte Carlo study. DFT calculations show that hydrogen abstraction from the polymer backbone in 2-EHA homopolymer is predominant comparing to the chain transfer to polymer reaction in the side chain, while this trend is inverse for 2-OA homopolymer. The Monte Carlo model is able to fit well the experimental data of both homopolymerizations, and predicts the microstructural differences between the two systems, namely; higher amount of gel and molar mass of the gel in 2-OA homopolymerization. | es_ES |
dc.description.sponsorship | he authors would like to thank the financial support received from the Basque Government (IT-1525-22), from the Spanish Government (MINECO PID2021-123146OB-I00, MICINN PDC2021-121416-I00 and PID-117628RJ-I00)). | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICIN/PID2021-123146OB-I00 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICIN/PDC2021-121416-I00 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ | * |
dc.subject | emulsion polymerization | es_ES |
dc.subject | Monte Carlo simulation | es_ES |
dc.subject | bio-based acrylate monomers | es_ES |
dc.subject | polymer microstructure | es_ES |
dc.subject | DFT calculations | es_ES |
dc.title | Shedding light on the microstructural differences of polymer latexes synthesized from bio-based and oil-based C8 acrylate isomers | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2023 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license | es_ES |
dc.relation.publisherversion | https://doi.org/10.1016/j.eurpolymj.2023.112410 | es_ES |
dc.identifier.doi | 10.1016/j.eurpolymj.2023.112410 | |
dc.departamentoes | Química aplicada | es_ES |
dc.departamentoes | Química física | es_ES |
dc.departamentoeu | Kimika aplikatua | es_ES |
dc.departamentoeu | Kimika fisikoa | es_ES |