The chemical industry is always looking for opportunities to produce necessary commodity chemicals and convert them into high value-added chemical products.
The development of these chemical-based products includes not only their design and/or selection, but also their sustainable manufacturing, sales and disposal as waste through appropriate chemical processes. This article mainly considers computer-aided methods and tools applicable to chemical-based product development.
The advantage of computer-aided design methods and tools is that it can quickly identify promising candidates, and then conduct further investigation and verification through concentrated experiment-based techniques to obtain the final optimal design.
The disadvantage of using these models and/or data-based methods is that their scope of application is limited to the available models, data, and knowledge related to currently known products.
Another complexity to consider is the multi-scale and multi-disciplinary nature of chemical-based product design issues.
Therefore, in order to find new and innovative chemical-based products, systematic computer-aided methods and tools that can manage this complexity are necessary.
This article introduces the cutting-edge issues in the design and application of chemical product systems based on models and/or data.
A brief review of various computer-aided design methods and tools based on experiment, knowledge, rule and model.
The challenges and opportunities of computer-aided chemical product design are discussed.