1 Computer Aided Process Engineering Center, Department of Chemical and Biochemical Engineering, Technical University of Denmark2 Department of Chemical and Biochemical Engineering, Technical University of Denmark3 Hong Kong University of Science and Technology
In chemical product design one tries to find a product which exhibits the desired (target) behavior specified a priori. The identity of the ingredients of chemical-based products maybe unknown at the start, but some of their desired qualities and functions are usually known. A systematic model-based computer-aided methodology for design and verification of a class of chemical-based products (liquid formulations) is presented. This methodology is part of an integrated three-stage approach for design/verification of liquid formulations where stage-1 generates a list of feasible product candidates and/or verifies a specified set through a sequence of predefined activities (work-flow). Stage-2 and stage-3 (not presented here) deal with the planning and execution of experiments, for product validation. Four case studies have been developed to test the methodology. The computer-aided design (stage-1) of a paint formulation and an insect repellent lotion are presented.
A I Ch E Journal, 2011, Vol 57, Issue 9, p. 2431-2449