Chemical product design - recent advances and perspectives

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. Anothercomplexity thatneeds to beconsidered 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 toolsincluding 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.