The Virtual Product-Process Design Laboratory for Structured Chemical Product Design and Analysis

Abstract The objective of this paper is to present new methods for design of chemicals based formulated products and their implementation in the software, the Virtual Product-Process Design Laboratory. The new products are tailor-made blended liquid products and emulsion-based products. The new software employs a template approach, where each template follows the same common steps in the workflow for design of formulated products, but has the option to employ different product specific property models, data and calculation routines, when necessary. With the new additions, the software is able to support the design and analysis of a wide range of homogeneous formulated products: tailor-made blends, single phase liquid formulations and emulsion-based products. The decision making process is supported by dedicated property models and structured databases, specifically developed for each design problem scenario. Output from the software is a small set of most promising product candidates and a short list of recommended experiments that can validate and further fine-tune the product composition. The application of the new features is highlighted through two case studies relative to an emulsion-based product and a tailor-made blend.