Chapter 3 – VPPD-Lab: The Chemical Product Simulator

Computer-aided methods and tools for current and future product–process design and development need to manage problems requiring efficient handling of models, data, and knowledge from different sources and at different times and size scales. In this chapter, a systematic model-based framework for computer-aided chemical product design and evaluation, implemented in the software called VPPD-Lab, is presented. In the same way a typical process simulator works, the VPPD-Lab allows users to: (1) analyze chemical-based products by performing virtual experiments (product property and performance calculations), (2) predict the properties of products, and (3) create new product property and product performance models when needed. However, unlike process simulators, VPPD-Lab can also be used directly for (1) design of chemicals based products using design templates for various types of products, such as single molecule products, formulations, blends, emulsions, and devices; and (2) to create new product design templates when the needed template for a desired product is not available. VPPD-Lab employs a suite of algorithms (such as database search, molecular and mixture blend design) and toolboxes (such as property calculations and property model consistency tests) for specific product property prediction, design, and/or analysis tasks. The application of VPPD-Lab is highlighted through case studies involving solvent mixture stability check, lubricant blend design, jet fuel blend design, and insect repellent lotion design. Through these case studies, the use of design templates, associated workflows (methods), data flows (software integration), and solution strategies (database and tools) are highlighted.