Computer-Aided Design of Formulated Products

Formulated products represent a particular class of complex chemical products, and their design is typically based on experience and extensive experimentation. Though still at an early stage, and despite that their potential is not fully accessed and not fully utilized by industry, Computer-aided design (CAD) methods and tools offer many possibilities in the design of formulated products.

The CAD methodology based on computerized models enables the formulation chemists to speed up the design process, without completely replacing experiments. In this work, we summarize previous studies in the field and present important elements of the CAD framework, emphasizing estimation methods for key target properties, link to specifications and finally, some case studies will illustrate how the CAD framework can be used in practice for formulated products.