Computer-Aided Product Design of Organic Coatings: Methods and tools for solvent selection and design of organic paint and coating formulations

During the formulation process of a coating, the formulator tries to reach a set of requirements for the product, both in its liquid state, during application, evaporation, and for the dry film. These requirements depend on the needs of customers, the intended substrate, and regulatory or environmental considerations. Current formulation practices are based on a time-intensive iterative process of trial-and-error, where a recipe is produced and adjusted according to the results. An alternative to the classic approach to formulation is to use an integrated experiment-modelling design that includes predictive methods and databases to guide experimentation, and reduce reliance on traditional trial-and-error coating formulation known as computer-aided product design. This approach to formulation can not only reduce development time, but also limit the use of or substitute chemicals with a detrimental effect to nature or human health.

Computer-aided product design consists of a combination of computational tools, algorithms, large databases and predictive methods for the estimation of different product properties. The aim is to solve a large range of design problems in coating formulation within a systematic framework that is both flexible and practical. As the problem of formulating coatings is very complex and can be difficult to approach, the formulation methodology is reduced to individual tasks that each requires specific inputs and tools.

The main hindrance with applying product design principles to various products is the availability and reliability of estimation methods and property models, as well as an understanding of relevant interactions within the product. This project aims to find and systematically structure available models and methods according to the coating formulation needs, as well as to develop new estimation methods where currently available methods are insufficient.

New property estimation methods aimed at organic pigments were developed for the partial solubility parameters, and systematic methodologies for formulation and solvent selection of organic coating formulations were proposed and tested. Several design scenarios highlight the usefulness and applicability of the step-by-step framework, where the designed formulation options can provide both new insights for ingredient selection and improved starting points for experimental planning and validation.

Application of these tools can provide a formulator with a more accurate starting point when developing new products, and focus experiments on a selected number of screened ingredients from a potentially large search space.