CAPEC and Collaboration with Danish Industry on CAPE/PSE Rafiqul Gani Department of Chemical Engineering Technical University of Denmark DK-2800 Lyngby, Denmark C A P E C

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)2 Motivation C A P E C The objective (challenge) is to identify the important fruits (products), the optimal path to reach them, the feasibility of process, ….. By developing methods, algorithms and computer- aided tools for synthesis, design and analysis of processes, products & operations!

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)3 CAPEC - History 1968 Sten Bay Jørgensen joins Institut for Kemiteknik 1985 Rafiqul Gani joins Institute for Kemiteknik & research group of Prof Fredenslund 1988 IVC-SEP established with three research programs (Thermodynamic properties prediction & measurement ; Computer Aided Process Engineering; Petroleum Technology) 1989 The Process Design, Dynamics and Control Centre (PDDC) is established 1997 Center for Computer Aided Process Engineering established under joint leadership of Sten Bay Jørgensen & Rafiqul Gani. C A P E C

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)4 Personnel Faculty: 4 + 2(associate) Researchers & post-docs: 3 PhD students: 12 MSc students: Visitors: 5 Administration: 1 Directors of CAPEC: Rafiqul Gani & Sten Bay Jørgensen C A P E C

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)5 Objectives Correlate and estimate pure component and mixture properties of importance in the chemical, petrochemical, pharmaceutical and biochemical industries through state of the art models and databases. Implement the results from above to develop phenomena based and/or parameter based models for process, product and operations related to chemical, petrochemical, pharmaceutical and biochemical processes. Develop computer aided systems for process integration, product/process synthesis & design, hybrid separation, waste reduction, pollution control, batch operations, advanced process control, waste water treatment, …. Make the results available to industrial partners and use the methods & tools for educational purposes. C A P E C

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)6 Research Programs in CAPEC Property/Phenomena Models Control & Operation Process Integration Tools Integration Process Models Product Models Synthesis/Design/Analysis Safety & Hazards Numerical Tools Databases Pollution & Waste Product Process A G F B D E E C E B C A P E C

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)7 CAPEC: Organization of Activities CAPE Methods & Tools Advisory Board CAPEC Committee C A P E C

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)8 Research Programs A & B: Status Semi-empirical models (properties) -Group Contribution + (beyond groups; organic system, polymer solutions, electrolyte systems) Process/operation models -First principles -Data-driven & hybrid Computer-aided modelling tools -Property estimation & parameter regression -ModDev & MoT (derive & solve without programming) -Stocastic modelling tool (CTSM) -Time-series modelling tool (GoLM) C A P E C

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)9 Research Program C: Status C A P E C Concepts: Driving force, reverse problems (simulation & estimation), process-group contribution (PGC) Methods & algorithms: PGC-based flowsheet synthesis; driving force based design; reverse problem based product (molecule/mixture), process, operation design; Simultaneous synthesis, design and modelling of batch operations; Model-based analysis for design & control (reaction-separation); Retrofit analysis Computer-aided tools: Molecular/mixture design; distillation operation sysnthesis & design; retrofit (post) analysis, flowsheet synthesis

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)10 Research Program D: Status C A P E C Themes: Multivariable & optimizing control; Batch process operation & control; Operation analysis; Identification for control Research topics: MPC & moving horizon estimation; constrained optimal control; Plant wide control; Iterative learning batch quality MPC; Batch process optimal scheduling; Enhanced bioreactor performance; Analysis of non-linear behaviour, CTSM-based control; Robust control performance

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)11 Research Program E: Status Themes: Sustainable process integration; Integrated algorithms; Systems (tools) integration Concepts: Integration does not always mean trade-off; Simultaneous synthesis/design & modelling; Productivity versus efficiency Research Topics: Analysis of heat & mass integration; Design & operation of heat integrated distillation pilot plant; Continuous ion exchange; Membrane based hybrid separation; Algorithms for integrated design & control, synthesis/design & operability; process & product design; Integrated computer aided system (ICAS)

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)12 CAPEC: Software Products * ICAS: Integrated Computer Aided System CAPEC Database: Database of physical properties, solvents, specialty chemicals, reaction, …. UNIFAC-Utility: Groups, parameters, … Library: Solvers, property models – pure, mixture (G E, electrolytes, EOS, …) Design/visualization: Synthesis & design tools based on driving forces and phase diagrams CTSM: Continuous time stochastic modelling tool GoLM: Grid of Linear Models toolbox for data driven modelling * Only available to CAPEC members C A P E C

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)13 Integrated Computer Aided System (ICAS) * Tools integration * Consistent methods and data for process and product development * Helps to solve process engineering problems more efficiently * Improves productivity by allowing sharing of common knowledge between different groups of people * Simultaneous solving & learning

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)14 Balance Equations Constraint Equations Constitutive relations Linearization Reduction Identification MANAGER Model EquationsAdaptation AE / ODE / DAE PDE LP / NLP MILP / MINLP Solvers Degrees of Freedom Index / Sparse Pattern Partitioning / Ordering Analysis Flowsheet Components / Reactions Units of Measure Constitutive Models What to Solve Method of Solution Set/Initialize Variables Output (Detail/Form) PROBLEM DEFINITION ADD TO THE SYSTEM TOOL BOXES ICAS DATABANKS New Models (Model Generation) New Components (Property Prediction) New Reactions Property Solvent/Fluid Equipment Flowsheet Control Phase Diagrams Design / Synthesis Thermodynamic Energy Environmental Control Analysis INFORMATION STORAGE RHS for the units that are solved together RHS X SIMULATOR Expert System Parameter Estimation Thermo-model Kinetic Model

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)15 CAPEC Member Companies Current membership: 29 companies (above plus: Optience – USA; Processium – France; Firmenich – Swiss; Novozymes – Denmark & Zacco - Denmark) C A P E C

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)16 Statements from Industry We develop and provide customized computer-aided solutions in process/product development, planning and operations to assist our company (pharmaceutical and specialty chemical products) to introduce new products to the market faster with lower initial cost of goods while improving cost effectiveness of their development and manufacturing groups - CAPEC member company One of the key challenges facing pharmaceutical companies is to reduce the time to market and cost of goods of their products whilst continuing to comply and exceed stringent regulatory conditions - CAPEC member company Need to make design decisions in the early stages of the process (design) lifecycle so that aspects of energy conservation, environment, waste, etc., can be incorporated - CAPEC member company, … Our (CAPEC) role is to provide the methods & tools so that the above can be accomplished!

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)17 Process-Product Development in Industry Research Results of CAPEC

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)18 Computer-aided product-process development: Examples Process modification because of environmental concern: Use database; property prediction; molecular design Process Raw Materials Clean WaterContaminated Water Products Water coming out of the process is contaminated by phenol, which was used as a solvent to recover the product. Some of the solvent is lost and this comes out with the water. Consequently, this water cannot be released without reducing or removing the contaminant (phenol). Find a solvent that will remove the phenol (CAS No ),  =24.63) from the water! ProCAMDDatabase ProPred

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)19 Computer-aided product-process development: Examples Separation Process Synthesis: Synthesis-Design Toolbox Separation Process Reactor Effluent Chloroform (product) The mixture of chloroform forms an azeotrope and therefore, in a single distillation column, we cannot get pure chloroform as well as acetone. We can use a solvent and then through 2 distillation columns (extractive distillation) we can get our product. First we need to find a good solvent (which does not cause any environmental problem and then we need to synthesize and design the separation process flowsheet. Residue (Acetone)

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)20 Design, Analysis and simulation steps Solvent-based separation: Solvent? Extractive distillation? 2 column configuration? Column design (feed location, number of stages, product purity, …) Distillation boundaries? Design verification? ICAS

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani)21 Problem formulation & Solution Objective function: Maximize Profit = Earnings – Solvent cost – Energy costs Constraints: Acetone purity > 0.99 Chloroform purity > 0.98 Results: ICAS