Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications

Batchelor, Chris; Martin-Martinez, Francisco; Griffiths, Christian; Mabbett, Ian; Smith, James; Jewell, Eifion

doi:10.1039/d3ra06744k

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Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications

Chris Batchelor, Francisco Martin-Martinez, Christian Griffiths, Ian Mabbett

, James Smith, Eifion Jewell

RSC Advances, Volume: 14, Issue: 26, Pages: 18343 - 18354

Swansea University Authors: Chris Batchelor, Francisco Martin-Martinez, Christian Griffiths, Ian Mabbett , Eifion Jewell

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DOI (Published version): 10.1039/d3ra06744k

Abstract

This work implements computational chemistry as a screening tool to aid in the coating and resin formulation process. Conceptual Density Functional theory (DFT) reactivity descriptors like the global chemical hardness and the dual descriptor Fukui function identify the tendency of polyester-melamine...

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Published in:	RSC Advances
ISSN:	2046-2069
Published:	Royal Society of Chemistry (RSC) 2024
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URI:	https://cronfa.swan.ac.uk/Record/cronfa66585
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Conceptual Density Functional theory (DFT) reactivity descriptors like the global chemical hardness and the dual descriptor Fukui function identify the tendency of polyester-melamine coatings to undergo electrophilic and nucleophilic attack during weathering exposure. Coatings were subjected to natural and accelerated weathering tests, with periodic infrared spectroscopy, colour, and gloss measurements to assess for the degree of changes brought about through photodegradation. It was found that the number of attack sites in the atomistic models, when weighted as a function of the polyester : crosslinker ratio, effectively ranked the degradation of different coating systems upon weathering. This ranking matched the performance of the coatings subjected to both accelerated and natural weathering, showing affinity with naturally weathered samples, and matching in all areas. The results were shown to demonstrate significant correlation, being over R2 = 0.8 for 7 of the 8 measured areas, and greater than R2 = 0.9 for 6 compared areas. Comparison of computationally derived and experimentally acquired results showed that the performance of naturally weathered samples was matched across all areas by the computational rankings, showing superior correlation than that observed between natural and accelerated weathering tests. 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spelling	v2 66585 2024-06-03 Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications dc25fd16f433418f99e6f6b27d8a5b02 Chris Batchelor Chris Batchelor true false a5907aac618ec107662c888f6ead0e4a Francisco Martin-Martinez Francisco Martin-Martinez true false 6ec8aad26102e4a1c7b00c1832471424 Christian Griffiths Christian Griffiths true false 5363e29b6a34d3e72b5d31140c9b51f0 0000-0003-2959-1716 Ian Mabbett Ian Mabbett true false 13dc152c178d51abfe0634445b0acf07 0000-0002-6894-2251 Eifion Jewell Eifion Jewell true false 2024-06-03 EAAS This work implements computational chemistry as a screening tool to aid in the coating and resin formulation process. Conceptual Density Functional theory (DFT) reactivity descriptors like the global chemical hardness and the dual descriptor Fukui function identify the tendency of polyester-melamine coatings to undergo electrophilic and nucleophilic attack during weathering exposure. Coatings were subjected to natural and accelerated weathering tests, with periodic infrared spectroscopy, colour, and gloss measurements to assess for the degree of changes brought about through photodegradation. It was found that the number of attack sites in the atomistic models, when weighted as a function of the polyester : crosslinker ratio, effectively ranked the degradation of different coating systems upon weathering. This ranking matched the performance of the coatings subjected to both accelerated and natural weathering, showing affinity with naturally weathered samples, and matching in all areas. The results were shown to demonstrate significant correlation, being over R2 = 0.8 for 7 of the 8 measured areas, and greater than R2 = 0.9 for 6 compared areas. Comparison of computationally derived and experimentally acquired results showed that the performance of naturally weathered samples was matched across all areas by the computational rankings, showing superior correlation than that observed between natural and accelerated weathering tests. This indicates that the method utilised within this work provides a novel, cost-effective alternative to evaluate the projected performance of selected coatings, while enabling a computationally accelerated platform for more sustainable low-degradation coatings without the requirement of long-term weathering tests. Journal Article RSC Advances 14 26 18343 18354 Royal Society of Chemistry (RSC) 2046-2069 24 6 2024 2024-06-24 10.1039/d3ra06744k COLLEGE NANME Engineering and Applied Sciences School COLLEGE CODE EAAS Swansea University External research funder(s) paid the OA fee (includes OA grants disbursed by the Library) EP/L015099/1 2024-06-26T15:14:21.9796413 2024-06-03T16:51:01.8468457 Faculty of Science and Engineering School of Engineering and Applied Sciences - Materials Science and Engineering Chris Batchelor 1 Francisco Martin-Martinez 2 Christian Griffiths 3 Ian Mabbett 0000-0003-2959-1716 4 James Smith 5 Eifion Jewell 0000-0002-6894-2251 6 66585__30758__b6c9ff7fd50c4083a48fca6330f5239e.pdf 66585.VoR.pdf 2024-06-26T15:11:28.9749531 Output 1018271 application/pdf Version of Record true This article is licensed under the terms of a CC-BY 3.0 Unported Licence. true eng http://creativecommons.org/licenses/by/3.0/
title	Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications
spellingShingle	Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications Chris Batchelor Francisco Martin-Martinez Christian Griffiths Ian Mabbett Eifion Jewell
title_short	Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications
title_full	Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications
title_fullStr	Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications
title_full_unstemmed	Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications
title_sort	Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications
author_id_str_mv	dc25fd16f433418f99e6f6b27d8a5b02 a5907aac618ec107662c888f6ead0e4a 6ec8aad26102e4a1c7b00c1832471424 5363e29b6a34d3e72b5d31140c9b51f0 13dc152c178d51abfe0634445b0acf07
author_id_fullname_str_mv	dc25fd16f433418f99e6f6b27d8a5b02_*_Chris Batchelor a5907aac618ec107662c888f6ead0e4a__Francisco Martin-Martinez 6ec8aad26102e4a1c7b00c1832471424__Christian Griffiths 5363e29b6a34d3e72b5d31140c9b51f0__Ian Mabbett 13dc152c178d51abfe0634445b0acf07_**_Eifion Jewell
author	Chris Batchelor Francisco Martin-Martinez Christian Griffiths Ian Mabbett Eifion Jewell
author2	Chris Batchelor Francisco Martin-Martinez Christian Griffiths Ian Mabbett James Smith Eifion Jewell
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container_title	RSC Advances
container_volume	14
container_issue	26
container_start_page	18343
publishDate	2024
institution	Swansea University
issn	2046-2069
doi_str_mv	10.1039/d3ra06744k
publisher	Royal Society of Chemistry (RSC)
college_str	Faculty of Science and Engineering
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department_str	School of Engineering and Applied Sciences - Materials Science and Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Materials Science and Engineering
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description	This work implements computational chemistry as a screening tool to aid in the coating and resin formulation process. Conceptual Density Functional theory (DFT) reactivity descriptors like the global chemical hardness and the dual descriptor Fukui function identify the tendency of polyester-melamine coatings to undergo electrophilic and nucleophilic attack during weathering exposure. Coatings were subjected to natural and accelerated weathering tests, with periodic infrared spectroscopy, colour, and gloss measurements to assess for the degree of changes brought about through photodegradation. It was found that the number of attack sites in the atomistic models, when weighted as a function of the polyester : crosslinker ratio, effectively ranked the degradation of different coating systems upon weathering. This ranking matched the performance of the coatings subjected to both accelerated and natural weathering, showing affinity with naturally weathered samples, and matching in all areas. The results were shown to demonstrate significant correlation, being over R2 = 0.8 for 7 of the 8 measured areas, and greater than R2 = 0.9 for 6 compared areas. Comparison of computationally derived and experimentally acquired results showed that the performance of naturally weathered samples was matched across all areas by the computational rankings, showing superior correlation than that observed between natural and accelerated weathering tests. This indicates that the method utilised within this work provides a novel, cost-effective alternative to evaluate the projected performance of selected coatings, while enabling a computationally accelerated platform for more sustainable low-degradation coatings without the requirement of long-term weathering tests.
published_date	2024-06-24T15:14:20Z
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Computationally-accelerated prediction of polyester-melamine coatings degradation to design sustainable organically-coated steels for outdoor applications

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