(524a) The Virtual Product-Process Design Lab

The Virtual Product-Process Design Laboratory (VPPD-Lab) has been developed as a computer aided tool for product-process development. Rather than design chemicals based products through an experimental-based trial and error approach, the powerful methodologies and tools in VPPD-Lab help to replace some of the experimental steps by performing virtual experiments using model-based techniques. VPPD-Lab offers a quick search of active ingredients, solvents, and additives to determine a set of promising formulations that match the desired (target) product properties (functions). This is followed by experimental-based validation, and evaluation of the most promising candidates for eventual selection as the final product, reducing thereby, valuable time and resources at the preliminary design stage.

The earlier version of VPPD-Lab consisted of templates for the design of microcapsules, pesticide uptake, and homogeneous liquid formulated products such as paint formulation, sunscreen lotion, and insect repellent lotion. The algorithms in VPPD-Lab can perform ingredients selection and testing, solubility tests, and property measurements using its available library of property models and chemicals databases. VPPD-Lab is also able to directly access ICAS (Integrated Computer Aided System) as a support tool to (i) consult several other chemicals databases, (ii) predict property values which are missing in the databases predicted through the ICAS property prediction tool (ProPred), and (iii) perform process design using process models available in ICAS MOT (Modeling testbed) to design the processes. However, the main limitations of property models available in VPPD-Lab is that the application range of the models is not large enough to include a wider spectrum of chemicals based products, such as, emulsified formations, blended synthetic fuels and lubricants, and many more. Covering a wider spectrum of products requires the use and management of a wide range of property models, calculation procedures and a very large amount of data. A systematic framework is needed to manage the data and models are necessary as well as the modules for a better communication between VPPD-Lab and support tools.

This work proposes a systematic framework to improve and extend the application range of VPPD-Lab. New property prediction models have been developed and integrated to the different steps of the product design algorithms. The chemicals databases have been extended and integrated, and property models needed for each type of products are managed through a knowledge base representation system (ontology) enabling a flexible and efficient communication between the product-design templates and supporting tools (databases, models, and connected software). The new version of VPPD-Lab has included new templates for the design of blended and emulsified products with the new user interface of a generic workflow to design products and processes. Therefore, VPPD-Lab is now generic, user friendly, and widely applicable with options for a wide range of chemicals based liquid products.

Two case studies dealing with tailor-made design of jet-fuels and an emulsified formulation product is highlighted to illustrate the new features and options available in VPPD-Lab.