The Chemical Product Simulator - ProCAPD

In this paper, a chemical product design simulator called ProCAPD is presented. ProCAPD works in the same way as a chemical process simulator, that is, it helps to verify product design decisions and generates information that can be used to make design decisions. Like the contents of the process simulator, the product simulator needs a database of chemicals and properties, a library of models, numerical routines to solve mathematical problems as well as various calculation options. Also, like the process simulator, the product simulator comes with a user-interface to describe the problems and to obtain the simulation results. In order to make the chemical product simulator versatile and applicable for a wide range of problems, it includes a suite of databases (chemicals, solvents, active ingredients, aroma, color-agents and many more); a library of models (properties, product performance, etc.); calculation tools (product attributes, blend compositions, environmental impact, etc.); design templates (single molecules, blends, formulations, emulsions, devices); and, design-simulation-analysis functions. All these capabilities are based on the prototype tool developed by Kalakul et al. (2017). This paper highlights the software architecture, the implemented computer aided methods-tools, whose scope-significance are illustrated through new chemical product design-evaluation applications.