Chemical industry is continuously looking for opportunities to manufacture the necessary commodity chemicals as well as to convert them into higher value-added chemicals-based products. Development of these chemicals-based products involves not only their design and/or selection but also their sustainable manufacturing through an appropriate chemical process, its marketing and its disposal as waste. This perspective paper considers mainly computer-aided methods and tools suitable for chemicals-based product development. The advantage of computer-aided design methods and tools is that it is possible to quickly identify promising candidates that can be further investigated and verified through focused experiment-based techniques to obtain the final optimal design. The disadvantage of using these models and/or data-based approaches is that their application ranges are limited to the available models, data and knowledge related to the currently known products. Another complexity that needs to be considered is the multiscale and multidisciplinary nature of chemicals-based product design problems. Therefore, to find new and innovative chemicals-based products, systematic computer-aided methods and tools, capable of managing this complexity are needed. In this paper, the frontiers of model and/or data-based methods for systematic chemical product design and application are presented. Various computer-aided design methods and tools including experiment-based, knowledge-based, rule-based and model-based approaches are briefly reviewed. Perspectives including challenges and opportunities in computer-aided chemicals-based product design are discussed.

Current global business environment encourages a short time-to-market for any potential chemical product (through this paper, ‘chemical product’ will mean ‘chemicals-based product’). Therefore, the focus has been shifting from process design for business-to-business (B2B) chemicals to product and process design for business-to-consumer (B2C) products [1•]. In chemical product design, we try to find a single chemical or a chemicals-based mixture or 

blend that exhibits or enhances certain desirable and/or specified functional properties of the product. Nowadays, chemical product design is being regarded as a new paradigm in chemical engineering [2]. During last three decades, efforts have been made to develop databases, design methods and associated software tools for chemical products. However, because of the multiscale and multidisciplinary nature of many chemical product design problems, various other disciplines such as computational chemistry, thermodynamics, material science, chemical engineering, industrial engineering, electronic engineering, data science and artificial intelligence also need to be incorporated within the design methods and associated software tools