(295e) Procapd: A Smart Tool for Computer-Aided Chemical Product Design
In this work, the latest version of a chemical product design software tool, called ProCAPD, is presented. ProCAPD is the one and only software that like the well-known process simulators, offer options for chemical product design, development and evaluation. ProCAPD helps to verify product design decisions and generates information that can be used to make design decisions [2, 3]. Like the contents of the process simulator, the product simulator needs a database of chemicals and properties, a library of models for properties as well as application process for products, numerical routines to solve mathematical problems as well as various calculation options related to product design templates. Also, like the process simulator, the product simulator comes with a user-interface to describe the problems and to obtain the simulation (analysis-evaluation) results. In order to make the chemical product simulator versatile and applicable for a wide range of problems, ProCAPD has undergone extensive improvements. It now includes a suite of databases (chemicals, solvents, aroma, color-agents and extension to ionic liquids, extended list of organic solvents, API, etc.); an extended library of property estimation toolbox (a new toolbox, ProCAPE, for estimation and analysis of molecular and mixture properties, product performance, blend compositions, environmental impact etc., has been developed); an extended design toolbox with multiple solution options for single molecule and mixture design using database search option, generate-test approach as well as mathematical optimization model (OptCAMD)  based option; updated design templates for single molecules, blends, formulations, emulsions, devices (for example, design templates for ionic liquids, surfactants, surrogate fuels, emotions, amino acids, etc.); and model solution strategies (database search, generate-and-test, mathematical optimization algorithms). The presentation will highlight the software architecture, the implemented computer aided methods-tools, illustrate their scope-significance through a number of new chemical product design-evaluation applications. The application examples will confirm that realistic chemicals-based product designs can be generated and integrated with focused experiments such that product development time and costs can be significantly reduced.
The authors gratefully acknowledge the financial support from âNatural Science Foundation of Chinaâ (No. 21808025) and âthe Fundamental Research Funds for the Central Universities DUT17RC(3)008â.
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