Computer aided design and analysis of hybrid processes

1. Computer aided design and analysis of hybrid processes P. T. Mitkowski, G. Jonsson, R. Gani CAPEC Department of Chemical Engineering Technical University of Denmark

2. Outline • Motivation & Objectives • Methodology • Case studies • Conclusion • Future work…

3. Motivation • Hybrid process is a combination of at least two processes which influence each other and the optimization of the design must take into account this interdependency. Motivation Objectives Methodology Case study Conclusion Future work

4. Motivation • Hybrid processes are finding increasing use in pharmaceutical and biochemical manufacturing providing better alternatives (sometimes only alternatives) in cases where: Motivation Objectives • reaction(s) kinetically or equilibrium controlled - low process yield • difficult separation task - low driving force Methodology Case study Conclusion • Current design/analysis techniques are largely experiment-based, therefore, there is a potential for reducing time & costs for process development through systematic computer-aided techniques Future work

5. Objectives Develop systematic computer aided methods & tools for design & analysis of a wide range of hybrid processes Needs & Issues • Algorithm for design-selection of processes that may be considered in the hybrid process (systems integration) • Generic model of the hybrid process through a computer aided modelling tool (modelling) • Databases of solvents, membranes, reactions and chemicals (use of available knowledge) • Case studies for validation of models, methods & tools (validation) Introduction Objectives Methodology Case study Conclusion Future work

6. Methodology: Design Algorithm Introduction Objectives Methodology Case study Conclusion Future work

7. Methodology: Design Algorithm Introduction Objectives Methodology Case study Conclusion Future work

8. Methodology: Generic Model Introduction Objectives Methodology Case study Conclusion Future work

9. Case study: Reaction - Separation Step 1a: Esterification of cetyl oleate over Novozym 435 (Canadia anatarctica on acrylic resin) [1]. Introduction Objectives Methodology Step 1b: Solvent free system Case study Step 2:Increase productivity of cetyl oleate by removing of water. X > 80 mol% . Conclusion Future work Step 3: Pervaporation with hydrophilic polymeric membranes to remove water [1] T. Garcia, A.Coteron, J.Aracil, ,Chem. Eng. Science 55,(2000), 1411-1423

10. Case study: Process scenarios • Batch operation • different initial conditions Introduction Objectives • Hybrid processes • various rates of addition of components • various component fluxes and Am • various operational parameters in membranes Methodology Case study Conclusion Future work

11. Case study: Model • Step 4: Hybrid process model • Process 1: Reaction • Process 2: Pervaporation Introduction Objectives Methodology Case study Conclusion Future work mcat

12. where: Case study: Model • Mol balance: Introduction • Constitutive equations: Objectives Methodology Case study Conclusion Future work + Modified UNIFAC (Lyngby) DAE model: 4 ODEsand AEs 52 ;No. of variables: 117

13. Case study • Step 4: Feasible design: Hybrid process • polyvinyl alcohol membrane (PERVAP1001, GFT) • Am = 0.0288m2 • tbatch = 5h • tswitch= 0h • V = 0.6 dm3 • IC Equimolar • Cwin = 0.005mol/dm3 Introduction Objectives Am Methodology Case study Conclusion Future work

14. Case study Step 4: Influence of addition of the catalyst on the batch time Introduction Objectives Methodology Case study Conclusion Future work

15. Case study Step 4: Influence of tswitch at overall process performance in tbatch= 5h Introduction Objectives 25w% Methodology Case study Conclusion Future work

16. Case study: Conclusion • Batch reaction combined with pervaporation give promising results. • Process conditions: – Amount of catalyst increase up to 30 w% – Start coupled operation within first hour – PERVAP1001, GFT Introduction Objectives Methodology Case study Conclusion Future work

17. Case study: Separation-Separation • Step 1a: Separation of equimolar mixture of acetic acid (HAc) and water • Experimental VLE data fitted to Mod. UNIFAC (Lyngby) Introduction Objectives Methodology Case study Conclusion Step 2: Two streams with a purity of 99.5 mol% of HAc and water Future work Step 3: Distillation + Pervaporation with hydrophilic polymericmembrane

18. Case study: Separation-Separation Step 4: Identification of sequence of processes-Driving Force approach. Introduction 80mol% H2O 99.5mol% H2O Objectives 100 mol Methodology 99.5mol%HAc Case study Conclusion 99.5mol% H2O Future work 100 mol 99.5mol%HAc

19. Case study: Separation-Separation • Step 4: Feasible design: Heat requirement in terms of membrane module characteristic • selectivity • cut Introduction  = 50 Objectives Methodology Case study  = 2.25 Conclusion Future work

20. Case study: Conclusion • Distillation combined with pervaporation gives process improvment • Distillation followed by pervaporation – required high selective membrane – possible doped pollyaniline membrane • Distillation with side pervaporation – can give improvment even with low selective Introduction Objectives Methodology Case study Conclusion Future work

21. Conclusions • Systematic computer-aided methods and tools for hybrid process analysis & design has been developed and has been presented along with two case studies • The main difficulty is the availability of data and property models • Computer aided tools help to reduce time and resources needed for hybrid process development • Identifies a small set of alternatives where the experimental effort might be concentrated on Introduction Objectives Methodology Case study Conclusions Future work

22. Future work Investigation of other hybrid processes - 4 case studies done Further development of membrane database Introduction Objectives Methodology Case study Conclusion Future work

23. Thank you for your attention !Questions are welcome ! Acknowledgement: • Supervisors: Prof. G. Jonsson, Prof. R. Gani • PRISM - 6th Framework EU project • CAPEC co-workers