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Modelling and Validation

Modelling and Validation. Model development Validation through experimentation Future work. 1. Model Building. Reaction mechanism and kinetics Reactor hydrodynamics Mass, heat, momentum balance equations Parameter estimation. Reactor Models. Sulzer reactor Loop + PFR + Devolatilisation

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Modelling and Validation

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  1. Modelling and Validation • Model development • Validation through experimentation • Future work

  2. 1. Model Building • Reaction mechanism and kinetics • Reactor hydrodynamics • Mass, heat, momentum balance equations • Parameter estimation

  3. Reactor Models • Sulzer reactor • Loop + PFR + Devolatilisation • PFR + Devolatilisation • Batch Loop • Batch reactor • Continuous stirred tank reactor

  4. Reaction Models • Free radical polymerisation • Polymethyl-methacrylate (PMMA) • Polystyrene (PS) • Ziegler-Natta polymerisation • Polypropylene (PP) • New polymers (under research) • Hyperbranched polymers • Tacticity-controlled polymers • Polymer beads

  5. 2. Experiments • Pilot-plant Sulzer reactor • Bench-scale studies • Batch random tacticity PMMA • Hyperbranched PMMA and PU • Stereospecific polymerisation • Polymer beads • Small-scale batch/loop reactor

  6. Schematic Representation PT TT PT Forward Tubular PT Monomer Solvent Initiator TT TT SMX Mixer Output PFR Devol Section Gear Pump P04 Recycle Tubular Recycle Tubular TI TI TI TT HX04 TT HX02 HX03 TT Monitor & Control PC Sulzer Reactor System

  7. Real-time Monitor

  8. “Cold-model” Test Run • Use Xylene run to assess hydrodynamics of this new reactor, SMX, SMXL • Determine non-kinetic parameters • Heat transfer • Dispersion • Quality analysis of reactor operability

  9. Temperature Response

  10. Dynamics of Cooling Jacket

  11. Sustain Oscillation Complex dynamics in continuous reactor

  12. PI Control for Temperature

  13. PMMA Experiment Scheme • Reactor configuration: PFR + Devo Section • Base conditions (conversion 50%) • MMA(20%)+Xylene (80%) + AIBN(0.1mol/L) • Reaction temperature: 70 C • Flow rate: 4 L/h, residence time 0.98 h • Schedule • At 2h, jacket temperature 80  C, conversion 80% • Measurements: online-0.5 min, sampling - 15 min • Reaction time: 4 hours

  14. Online Measurements

  15. Simulation Results

  16. Parameter Sensitivity

  17. 3. What’s Next? • Model improvement (coupled with experimental design) • Model discrimination • Parameter estimation • Quantify the effects of the Static Mixer, pump • Process control (Temperature, Flow, etc) • Optimal operation (Product quality, economics) • Optimal design(in future, when a rigorous model becomes available)

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