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Innovation in Integrated Chemical Product-Process Design - Development Through a Model-Based Systems Approach

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Innovation in Integrated Chemical Product-Process Design - Development Through a Model-Based Systems Approach Downloaded from orbit.dtu.dk on: Dec 17, 2017 Innovation in Integrated Chemical Product-Process Design - Development through a Model-based Systems Approach Conte, Elisa; Gani, Rafiqul; Abildskov, Jens Publication date: 2010 Document Version Publisher's PDF, also known as Version of record Link back to DTU Orbit Citation (APA): Conte, E., Gani, R., & Abildskov, J. (2010). Innovation in Integrated Chemical Product-Process Design - Development through a Model-based Systems Approach. Kgs. Lyngby, Denmark: Technical University of Denmark (DTU). 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Innovation in Integrated Chemical Product- Process Design -Development through a Model- based System Approach Problem definition Computer-aided Design Sol D Market copolymer composition Regulatory Sustainability Toxicology Sol C AI Experimental Verification Experimental Planning Experiment 90% types Experimental on i i % set-up evaporat Chemicals Experiments order time (s) Elisa Conte Ph.D. Thesis 2010 Innovation in Integrated Chemical Product-Process Design Development through a Model-based System Approach PhD Thesis Elisa Conte July 2010 Computer Aided Process and Product Engineering Center Department of Chemical and Biochemical Engineering Technical University of Denmark Copyright @ Elisa Conte, 2010 ISBN-13: 978-87-92481-24-5 Printed by J&R Frydenberg A/S, Copenhagen, Denmark ii Preface This thesis is submitted as partial fulfilment of the requirements for the degree of Doctor of Philosophy (PhD) at the Technical University of Denmark (DTU). The work has been carried out at the Computer Aided Process-Product Engineering Center (CAPEC) at the Department of Chemical and Biochemical Engineering, from July 2007 to July 2010, under the supervision of Professor Rafiqul Gani. The project included an external research period at the Hong Kong University of Science and Technology (HKUST), Hong Kong. The project has been financed by a research grant from the Technical University of Denmark. I would like to acknowledge my supervisor Rafiqul Gani for his collaboration, guidance and inspiring conversations throughout this project. I deeply believe that the opportunities I have been given during the three years PhD have profoundly affected my personality and broaden my perspectives. I also owe special thanks to Professor Ka Ming Ng from the Hong Kong University of Science and Technology for hosting me in his group, providing new view points for my work and offering to use his laboratories and equipments. I am also grateful to Yuen S. Cheng (Alice) for her help in performing the experiments and in developing the experimental work-flow. I wish to thank Akzo Nobel and specially Tahir I. Malik, for providing a challenging case study for my project and collaborating for publication. Many thanks to Mark Juul, for the collaboration in the development of the extension of the software the ‘virtual Product-Process Design laboratory’ (virtual PPD-lab). I would also like to acknowledge Grozdana Bogdanic, for her technical support with the FV-UNIQUAC model. Special thanks to Marco Intelvi, for the development of the aroma database. I am grateful to Professor Georgios M. Kontogeorgis for useful technical discussions. To all CAPEC I also say thanks, for the smiling atmosphere I have been working in these three years. iii “The scientific part of chemical engineering consists in breaking down complex systems which are then described using our understanding of fundamental phenomena… … the engineering part consists in using the gained knowledge, even if incomplete, in the design of a product which matches the desired characteristics.” adapted from Wintermantel (1999) Kgs. Lyngby, July 2010 Elisa Conte iv Abstract 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’. v 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. vi Resumé på dansk Forbrugerorienterede kemiske produkter som shampoos, solcreme, insektsprays benyttes dagligt af millioner af mennesker. De er strukturerede produkter, ofte bestående af indtil flere forskellige kemikalier. Denne kompleksitet i sammensætning er årsagen til at eksperimentelle teknikker til stadighed hovedsagligt benyttes ved design og verificering af nye produkter. Formålet med dette projekt er at anvende computerbaserede værktøjer til først produktdesign og derefter eksperimentelle test som led i den endelige evaluering og forbedning af produktet. Derved kan resurser spares og det endelige produkt kan introducers på markedet hurtigere og billigere. Hovedbidraget i dette projekt er at udvikle en integreret fremgangsmåde for design og verificering af produktformuleringer. Denne frengangsmåde inkluderer et indledende trin, hvori computerbaserede værktøjer benyttes til at opnå en mulig produktformel. I næste trin planlæges eksperimenter og i det tredje udføres disse for at finde den endelige produktformel. Hovedvægten af projektet ligger i udviklingen af det computerbaserede trin i den integrerede fremgangsmåde. To scenarier for anvendelsen af fremgangsmåden behandles: Design af nye produkter eller verificering af forberinger for/eller af eksisterende produkter. I scenariet med design af nyt produkt skal tusinder af alternativer tages i betragtning, eftersom de enkelte ingredienser ikke er kendte. Det problem leder ofte til en kombinatorisk eksplosion, hvor brug af ”short cut” metoder er nødvendige. For verificeringsscenariet haves en begrænset liste af potentielle kandidat-ingredienser, hvorfor den kombinatoriske størrelse på problemet mindskes, og komplekse modeller for de fysisk-kemiske egenskaber kan blive anvendt/udviklet. Ved anvendelsen af computerbaserede værktøjer til produktdesign skal flere forhold undersøges. Udvikling af nye modeller for de fysik-kemiske egenskaber kan være nødvendigt, eller anvendelsesområdet for eksisterende modeller kan være nødvendig at udvide, dvs. estimering af nye modelparametre. Nye og mere effektive metoder og værktøjer for
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