Computer aided chemical product design - ProCAPD & tailor-made blended products

Sawitree Kalakul, Lei Zhang, Zhou Fang, Hanif A Choudhury, Saad Intikhab, Nimir Elbashir, Mario R. Eden, Rafiqul Gani

Index: 10.1016/j.compchemeng.2018.03.029

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Abstract

In chemical product design, application of computer-aided methods helps to design as well as improve products to reach the market faster by reducing time-consuming experiments at the early stages of design. That is, experiments are performed during the later stages as a verification or product refinement step. Computer-aided molecular and mixture-blend design methods are finding increasing use because of their potential to quickly generate and evaluate thousands of candidate products; to estimate a large number of the needed physico-chemical properties; and to select a small number of feasible product candidates for further verification and refinement by experiments. In this paper, an extended computer-aided framework and its implementation in a product design software tool is presented, highlighting the new features together with an overview on the current state of the art in computer-aided chemical product design. Results from case studies involving tailor-made blend design are presented to highlight the latest developments.