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 Denmark
The ‘consumer oriented chemicals based products’ such as shampoos, sunscreens, insect repellents are used everyday by millions of people. They are structured products, constituted of numerous chemicals. This complexity gives the reason for which mainly experimental techniques are still employed in the design and verification of such products. The objective of this project is to tackle the problem with computer-aided tools at first, using experimental techniques for final testing, evaluation and amendment. In this way, time and resources can be spared and the product can reach the market faster and at a reduced cost. The main contribution of this project is the development of an integrated methodology for the design and verification of formulated products. The methodology includes a first stage in which computer-aided techniques are employed to determine the base case product formula, a second stage in which experiments are planned and a third stage in which experiments are performed to validate the final product formula. The main focus of the project is on the development of the computer-aided stage of the methodology described above. The methodology considers two different scenarios: the design of new products and the verification of modified and/or existing products. In the design scenario, since the identity of the chemicals belonging to the formulated product is unknown, and, thousands of design alternatives may be generated, the problem may encounter a combinatorial explosion unless appropriate model-based screening techniques are employed. In the verification scenario, a shortlist of candidate ingredients is provided, therefore the problem size is much smaller and rigorous property models can be employed/developed. When using computer-aided tools for product design, several issues need to be addressed: new property models may need to be developed and/or the application range of existing property models may need to be extended (that is, new model parameters are needed), new and more efficient methods and tools for the application of the models may need to be developed, together with a flexible framework, which collects the methods and tools and allows their use in an integrated way. All these issues are addressed in this PhD project: new property models for the estimation of the target properties are developed; two algorithms for the design of binary mixtures and for the stability test of liquid systems are proposed, and the associated computer programs are also developed; the computer-aided stage of the methodology for formulation design and verification is implemented as an option in the software the ‘virtual Product-Process Design laboratory’. Four case studies have been developed to illustrate the use of the proposed methodology. For two of these case studies the complete methodology has been applied, that is, including the stages of experimental planning and experimental testing/amendment. For the other two, only the computer-aided stage has been applied.