Abstract:

Chemical products are usually designed and developed through heuristic rule-based and/or trial-and-error experiment-based approaches. Although this kind of approaches often lead to safe and reliable product designs, since it is not practically feasible to consider all alternatives, it may not be possible to find the optimal product. As an alternative approach, the use of model-based design methods has been gaining increased attention as they have the potential to rapidly generate and/or screen product candidates in a much larger design space, and therefore reduce cost for chemical product design and development. If needed data and/or models giving reliable estimations for product properties and functions are available, model-based chemical product design methods may be applied for design and analysis of many chemical products classified as single species (such as refrigerants, solvents, and chemical substitutes) and multiple species (such as fuel blends, insect repellents, detergents and paint formulations). The seminar will highlight, with special emphasis on predictive chemical product property modelling, a model-based computer-aided framework plus associated methods and software tools for systematic design and analysis of a wide range of chemical products.