Science-based formulation of coatings via webapps / see the abstract >>>>>
Sander van Loon
VLCI, Amsterdam (Netherlands)
The predictive formulation science, Hansen Similarity Parameters (HSP) and
Hydrophilic Lipophilic Difference (HLD), are powerful tools to match, replace and
compatibilize ingredients, resulting in maximum product performance while minimizing
development time. These models assign predictive parameters to a wide variety of
ingredients, applicable in coatings, inks, personal and home care. Each parameter can
be reused, drastically reducing experimental work, time and costs, enabling a more
sustainable R&D workflow. VLCI established the world’s largest shared HSP and HLD
dataset, linked to science-based formulation webapps for instant visualization and
search. The collaborative platform allows sharing of parameters while protecting
private data and IP. Ingredients can now be selected in minutes instead of months.
Both theories and platforms will be presented, with examples of coating developments
optimizing film formation, gloss, stability, barrier, etc.
A New Digital Approach to Binder and Formulation Design using Monte Carlo Simulation / see the abstract >>>>>
J. Thompson*, J. Sütterlin, Leverkusen**, P. Besse**, D. Cole*, T. Fäcke**
* Covestro LLC, Pittsburgh, USA, ** Covestro Deutschland AG, Kaiser-Wilhelm-Allee 60, Leverkusen, Germany
Quantitative structure-property relationships are critical to any rational product
development.[1] For formulations, the raw material ingredients are typically used as a
proxy for structure. Using the ingredient names makes it possible to employ state-of-
the-art Design of Experiment (DoE) techniques for building empirical models and
optimizing formulations.[2] This approach, however, hinders insights into the chemical
and physical causes of specific properties. Deeper insights require universal
(molecular) descriptors instead of ingredient names.
The authors present a new approach for overcoming this limitation by integrating a
Monte Carlo simulation tool into the chemist’s electronic lab notebook to calculate
constitutional descriptors[3] (e.g., the content of specific subgroups such as urethane,
urea, or ester groups) and topological descriptors (e.g., the density of branching points,
loops, and fraction of loose chain ends). Since isocyanates are often produced in
complex multi-step syntheses and blending steps before the final curing of the coating,
the simulation tool stores and retrieves the simulations of all intermediates.
The tool also provides visualizations of the resulting oligomer distributions, which help
to understand and communicate the complex oligomeric nature of ingredients and
formulations. Finally, the authors highlight benefits by presenting a use case and
explain why the chemist as domain expert is still necessary to differentiate between
correlations and causations during data analysis.[4]
Figure 1. left: Visualization of a random sample of oligomers simulated via Monte Carlo
method; right: Molar mass distribution obtained via multi-step Monte Carlo simulation
References:
[1] Rasulev, B., Casanola-Martin, G. (2020), QSAR/QSPR in Polymers: Recent Developments in
Property Modelling, International Journal of Quantitative Structure-Property Relationships, 5, 80-
88.
[2] Anderson, M. J. Whitcomb, P. J., Bezener, M. A. (2018) Formulation Simplified: Finding the Sweet
Spot Through Design and Analysis of Experiments with Mixtures, ISBN-13 9781138056015.
[3] Mauri, A., Consonni, V., Todeschini, R., (2017) Molecular Descriptors. In: Handbook of
Computational Chemistry, ISBN-13 978-9400707108.
[4] Pearl, J., Mackenzie, D. (2019) “The Book of Why: The New Science of Cause and Effect”, ISBN-
13 978-0141982410.
Epoxy vitrimers for modern protective coatings: Covalent Adaptable Networks as a key to durability, protection and sustainability/ see the abstract >>>>
Simona Furgoł 1,2, Damian Kiełkiewicz 2, Natalia Biernat 2, Małgorzata Greif 2, Rafał Gaida 2, Ewa Sabura2, Ewa Dresler 2, Anna Janina Dolata 3,
1 Silesian University Of Technology -Faculty of Materials Engineering, Joint Doctoral School, Silesian University of Technology, Akademicka 2a, 44-100 Gliwice, Poland
2 Łukasiewicz Research Network—Institute of Heavy Organic Synthesis“Blachownia”,Kędzierzyn-Koźle, 47-225, Poland 3Silesian University Of Technology -Faculty of Materials Engineering, ul.Krasińskiego 8, Katowice, 40-019 Polska
Epoxy vitrimers for modern protective coatings: Covalent Adaptable Networks as a key to durability, protection and sustainability Simona Furgoł1,2, Damian Kiełkiewicz2, Natalia Biernat2, Małgorzata Greif2, Rafał Gaida2, Ewa Sabura2, Ewa Dresler2, Anna Janina Dolata3 1 Silesian University Of Technology -Faculty of Materials Engineering, Joint Doctoral School, Silesian University of Technology, Akademicka 2a, 44-100 Gliwice, Poland 2 Łukasiewicz Research Network—Institute of Heavy Organic Synthesis “Blachownia”, Kędzierzyn-Koźle, 47-225, Poland 3Silesian University Of Technology -Faculty of Materials Engineering, ul. Krasińskiego 8, Katowice, 40-019 Polska Epoxy vitrimers are a new class of polymeric material. They have Covalent Adaptable Networks (CANs) that are embedded in the epoxy network. This allows the material to reorganize when the external conditions are right. Unlike traditional cured epoxies - which are rigid and impossible to recycle - vitrimers technology relies on the ability to perform a bond exchange reaction, which allows the material to flow or remodel under the influence of heat and/or solvent without losing the integrity of the polymer network. Epoxy vitrimers is a tough mix of the durability you get with thermosets and the easy-going processability of thermoplastics. This makes it so that the vitrimers material can be repaired and recycled. Epoxy vitrimers has been getting a lot of attention recently as a protective coating because it can be recycled easily and can self-heal tiny cracks, allowing the material to be fully reprocessed. Epoxy vitrimers coatings are great for the environment and make it easier to deal with when traditional coatings reach the end of their life and need to be maintained. These coatings can be recycled and fixed, which means less waste and less damage. If a coating gets damaged, it can be fixed on site or removed and recycled for new coatings. This is better for the environment than throwing them away as part of a 'closed loop' economy.
Also, the coating can repair itself, which makes it last longer and means you won't have to replace it as often. Epoxy resins are great for making protective coatings because of the strong covalent networks. These networks can be used to make a powerful coating that is durable, protective and sustainable.
RESEARCH WORKS FINANCED FROM THE STATE BUDGET'S RESOURCES UNDER THE VII-TH EDITION OF THE MEiN PROGRAMME ‘INDUSTRIAL PhD PROGRAM 2023’ (subject: ‘Epoxy vitrimer matrix composites with covalent adaptive networks modified with ionic liquids, Contract No: DWD/7/0412/2023, grant: PLN 316,799.84).
Processing and selection of bio-based additives as functional coating ingredients / see the abstract >>>>
Pieter Samyn, Chris Vanheusden, Patrick Cosemans, SIRRIS Department of Circular Economy and Renewable Materials – Leuven (Belgium)
The sustainable developments in coatings and paints industry has faced mounting pressure to minimize environmental footprint. The traditional protective coatings relying on petrochemical sources, contribute significantly to environmental pollution and resource depletion. This calls for a shift towards integration of components from native or residual biomass with promising reduction in ecological impact. While most emphasis in coating industry has recently been put on the shift towards bio-based binders the bio-based additives play a crucial role in enhancing the functional properties of biobased coatings and may influence their ecological impact. As the selection of functional bio-based additives is not merely a matter of replacing petrochemical components, a comprehensive understanding of their life cycle impacts is required to ensure true environmental benefits. A primary evaluation on the environmental impact of bio-based additives is presented by ab-initio life-cycle assessment resulting in the quantification of different impact parameters including human health, ecotoxicity, resource scarcity, carbon footprint) for bio-based additives and coating formulations [1]. An overview of alternative bio-based additives as selected as a replacement for different functionalities is given, such as rheological modification, lubrication, anti-wear, colouring, hydrophobicity. In parallel, the need for intermediate processing of available biomass into functional additives is illustrated by some case studies of extraction [2], homogenization [3], thermomechanical conversion, or micronisation [4].
References:
[1] Samyn, P., Cosemans, P., Vandenhaute, T. (2025). Ab initio life-cycle analysis assisting the selection of eco-friendly additive in bio-based coatings. Engineering Proceedings. in press. [2] Bleus, D., Blocks, H., Gesquire, E., Adriaensens, P., Samyn, P., Marchal, W., Vandamme, D. (2024). Recovery of phenolic compounds from brewer's spent grain and malt dust biomass through elevated temperature extractions using natural deep eutectic solvents. Molecules. 29, 1983. [3] Taheri, H., Samyn, P. (2016). Effect of homogenization (microfluidisation) process parameters in mechanical production of micro- and nanofibrillated cellulose on its rheological and morphological properties. Cellulose 23, 1221 – 1238. [4] Samyn, P., Vanheusden, C., Cosemans, P. (2025). Performance of micronized biowax powders replacing PTFE fillers in bio-based epoxy resin coatings. Coatings. 15, 511.
Cashew nut shell liquid oxyacetic derivatives: a new binder / see the abstract >>>
Marc Lemaire 1, Alain Lemor 2, Estelle Métay 1, Voahangy Vestalys Ramanandraibe1
1. Laboratoire International Associé : Université d’Antananarivo Madagascar, ICBMS, Université Lyon1, France ;
2. OLEOWAYS S.A.S., 6-8 rue des jardiniers 60300 SENLIS France
The world production of cashew nut is above 2.4 million tons and is increasing rapidly. Cashew nut shell liquid (CNSL) can be obtained by solvent extraction of cashew shell with a yield above 35%, in this case anacardic acid and cardol are by far the two main products. These products possess a bisfunctionalized aromatic ring and therefore constitute a potential starting material for the synthesis of monomers. We introduced additional carboxylic groups by reacting phenol with sodium chloroacetate. Oxyacetic acid derivatives of “natural” CNSL These products are capable of spontaneous polymerization by addition of carboxylic acid to the alkene of the pendant chain and then of crosslinking by oxidation of the remaining alkenes. Therefore, the oxyacetic derivatives can be used as binder for paint formulation and material construction preparation.
References:
1)Valorization of cashew nut shells as a binder for paint Rafanoela Sandratriniaina Hermann, Ranarijoana Miarintsoa Michaële, Ramiharimanana Fenia Diane, Andrianjafy Mbolatiana Tovo, 2 Rakotondramanga Maonja Finaritra, Metay Estelle, Vestalys Ramamanadraibe Voahangy, 1-Lemaire Marc International Journal of Engineering, Sciences and Technologies Volume 2, issue 2, 2)Valorization of Madagascar’s CNSL via the synthesis of one advanced intermediate (3Pentadecylcyclohexanone) Andrianarivo Irène Rahobinirina, Maonja Finaritra Rakotondramanga, Alexandra Berlioz-Barbier, Estelle Métay, Voahangy Ramanandraibe, Marc Lemaire: Tetrahedron Lett. (2017). 4)CNSL oxyacetic derivatives, new bio-based binders for paint preparation., Miarintsoa Michaële Ranarijaona, Sandratriniaina Hermann Rafanoela, Lydia Clarisse Herinirina,Marie Christine Duclos, Alban Léon Lavaud, Estelle Métay, Voahangy Ramanandraibe, Marc lemaire : Green materials, 2023, pp.1 - 14. 4) Improvement of Malagasy Traditional Earth Bricks by Using a Derivative of CNSL as a Binding AgentVolana Mifelana Holiarinala, Fenia Diane Ramiharimanana, Hermann Rafanoela. Stephanoel Randriatsarazaka, Raymond Razafimahatratra, Estelle Metay , Voahangy Vestalys Ramanandraibe and Marc Lemaire : Chem Engineering 2025, 9, 22.
Replacement of maleic anhydride with itaconic anhydride in a biobased unsaturated polyester resin, / see the abstract>>>
J. Všetečka, J. Honzíček,
T. Foltýn Institute of Chemistry and Technology of Macromolecular Materials, Faculty of Chemical Technology, University of Pardubice, Studentská 573, 532 10 Pardubice, Czech Republic.
Unsaturated polyester (UP) resins are conventionally made from petroleum-based chemicals, but there is an increasing trend toward bio-based alternatives. One notable bio-based feedstock is itaconic acid, a dicarboxylic acid with a reactive double bond, reported in the literature as a sustainable replacement for maleic anhydride for the production of UP resins [1,2]. In this study, we examined styrene-free UP resins accessible from itaconic anhydride, a bio-based compound produced by dehydration of itaconic acid [3] or pyrolysis of citric acid [4]. A series of new fully bio-based UP resins was synthesized and analyzed by analytical methods including NMR spectroscopy, infrared spectroscopy, Raman spectroscopy, SEC chromatography. The mechanical properties of the cured formulations were studied in detail. It was found that Young’s modulus of the bio-based UP resins reaches 3.5 GPa, which is comparable to commercial petroleum-based resins.
References:
[1] Panic, V. V., Selsija, S. I. (2017) Simple One-Pot Synthesis of Fully Biobased Unsaturated Polyester Resins Based on Itaconic Acid. Biomacromolecules 18(12), 3881–3891. [2] Farmer,
T.J., Castle, R.L. (2015) Synthesis of Unsaturated Polyester Resins from Various BioDerived Platform Molecules. International Journal of Molecular Sciences 16(7), 14912–14932. [3] Kuchar, M., Poppova, M. (1994) 4(2’,4’-difluorobiphenyl-4-yl)-2-metyl-4-oxobutanoic acid and its derivative. Collect. Czech. Chem. Commun. 59, 2705–2713. [4] ElAzzouny, M., Tom, T. B. M. C. (2017) Dimethyl Itaconate Is Not Metabolized into Itaconate Intracellularly. Journal of Biological Chemistry 292(12) 4766–4769. The authors acknowledge the financial support from The Ministry of Education, Youth and Sports of the Czech Republic (SG352005).
