Computer aided design for organic paint and coating formulations

Researchers have developed a methodology for product design of organic coatings to help a formulator screen, modify, or design a paint formulation according to the desired functionality.

Lab results are shown on a graphically displayed tablet.
Excited state energies and lifetimes of the thioxanthone derivatives have been determined. Image source: mcmurryjulie - Pixabay (symbol image).

The computer-aided product design (CAPD) method aims to improve and expand the current state of computer-aided coating formulation through a combination of databases and models capable of estimating various physicochemical properties. Additional paint-specific component interactions are considered, and new properties and estimation methods are included that better suit modern environmental, health, and safety-related considerations in the product design of paints.

Viable formulations and solvent selection alternatives

The new work aims to provide a clear description of all property models, estimation methods, tools, and software used throughout the systematic framework. The solvent selection methodology is tested for several commercial paint formulations, using the original solvent mixtures to verify the results, while providing formulation alternatives to guide further experimental testing. For investigated case studies, the methodology provides both viable formulations and solvent selection alternatives.

The suggested options can be used to retain key functionalities while lowering cost, substituting unwanted ingredients, or improving factors including health and safety, as indicated by lethal concentration, flash points, and biodegradability.

The study has been published in Progress in Organic Coatings, Volume 162, January 2022.

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