(463a) The Virtual Product-Process Design Laboratory for the Design of Formulated Products

Integrated chemical product and process design is that branch of science that generates and screens a large number of products in order to find a feasible candidate matching the a-priori set criteria, and then it designs a process that can manufacture the product for the specified qualities. The candidate may be a single chemical, a mixture, or a formulation of active ingredients and additives. For the later product type, additives are usually added to an identified active ingredient (molecule or mixture) to significantly enhance its desirable (target) properties. The common practice is experiment-based trial and error approach, supplemented sometimes with model-based computer-aided tools to speed-up some of the steps.

The ?virtual? laboratory for chemical product-process is an alternative approach to product and process design since the developers can test their ideas on state of the art model-based computer-aided tools rather than perform experiments during the early stages of the design project. As the title of the presentation suggests, the virtual lab contains methods and tools to allow the modeling and simulation of the needed experimental scenarios for a specific set of chemical based products. For this lab to work, the models need to be reliable and efficient and the architecture of the software needs to include the work-flows related to different product-process design problems. Also, interfaces for efficient data-flow between different tools used in the work-flow needs to be defined. The architecture needs to be flexible to allow changes in work-flow, additions of new models and the addition of new data for future extension of the application range.

The objective of the virtual PPD-lab is to quickly and efficiently generate a list of promising candidates for final testing (and selection) by experiments. In this way, rather than use the experiment-based trial and error approach from the start, the experimental resources are reserved for the final selection and verification step while the virtual PPD-lab is used for identifying the promising feasible candidates, thereby achieving faster to market at reduced cost for any potential chemical product-process. Also, the virtual PPD-Lab can be used for evaluation/analysis of an existing chemical product to identify areas for improvement.

A systematic methodology for the design of formulated products has been developed and has been implemented as one of the product recipes in the virtual PPD-lab. The relative methods and tools have also been developed such as a tool for the design of solvent mixtures and a tool for the stability test of liquid mixtures.

This paper will present the main features of the virtual PPD-lab focusing mainly on the new method. The application of the virtual PPD-Lab will be illustrated through case studies dealing with products from the coating industry and the personal care industry.