Modelling and validation
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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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Presentation Transcript
Modelling and validation l.jpg
Modelling and Validation

  • Model development

  • Validation through experimentation

  • Future work


1 model building l.jpg
1. Model Building

  • Reaction mechanism and kinetics

  • Reactor hydrodynamics

  • Mass, heat, momentum balance equations

  • Parameter estimation


Reactor models l.jpg
Reactor Models

  • Sulzer reactor

    • Loop + PFR + Devolatilisation

    • PFR + Devolatilisation

    • Batch Loop

  • Batch reactor

  • Continuous stirred tank reactor


Reaction models l.jpg
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


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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


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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



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“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




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Sustain Oscillation

Complex dynamics in continuous reactor



Pmma experiment scheme l.jpg
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





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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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