(341h) Computer Aided Tool for Chemical Product Design: New Features and Applications

The demand for better and more versatile chemical products is continuously growing, thereby giving the industrial sector as well as academia the opportunity to design and develop new product taking into account aspects of sustainability. Consequently, product design has become an important task in product development and/or improvement. ProCAPD, (Kalakul et al. 2017) Computer Aided Tool for Chemical Product Design, has been developed to guide the product developer through the various design calculation steps in the same way as a chemical process simulator helps the process engineer in the design of chemical processes. In principle, it helps the product design engineer to quickly search for chemical substances as feasible substitutes; to identify candidate products based on a set of desired properties and/or functions; to evaluate and/or verify existing products; to optimize product formulations and/or selection and many more.

ProCAPD has a suite of databases containing a very large collection of data of various types; different design strategies (database search, generate and test strategy and mathematical programming based optimization); design templates (single species, blends, formulations, functional products as well as devices); modelling and simulation (properties of chemical systems, simulation of product functions, process applications, modelling toolbox); numerical tools (in-house solvers and links to external solvers). The presentation will highlight new features of ProCAPD that have been added, for example, extended databases (refrigerants, lipids, ionic liquids, active ingredients, and adsorption materials, etc., in addition to chemicals, aroma compounds, solvents, etc.); new solution strategies such as OptCAMD (Zhang et al. 2018) for optimal design of single species and formulated products; and increased design templates for a wider range of chemical products. Also, the presentation will highlight the application of ProCAPD to a number of product design case studies, such as, chemical substitution through database search; optimal solvent and blended fuel design; product evaluation through simulation of product performance; and use of template based chemical product design.