Professional Documents
Culture Documents
Munkerupgaard, Denmark
August 29-30, 2013
Alejandro Cano
Head of Consulting, Process Systems Enterprise
2013 Process Systems Enterprise Limited
Introduction to PSE
General process
1a modeling tools 1c Engineering solutions 2 Consultancy & services
Safety Process
ModelBuilder technology
Fuel cell & & services
hydrogen
Solids General
processes Custom Model Development
Process Design/Optimization
gPROMS modeling Crystalli-
& solution platform sation Process-specific
Safety studies for Oil & Gas
Industry
1b Advanced
libraries
model 1d Advanced
thermodynamics
2013 Process Systems Enterprise Limited
4
Topic of this years forum:
Modeling and simulation of heterogeneous
catalytic processes
1 2 3 4
Advanced Model-targeted Optimization- Final Adjustments
Process Model Experimentation Based to Equipment
with all physics + Design Design
relevant to Parameter
problem of Estimation
interest
1 2 3 4
Advanced
Process Model
with all physics
relevant to
problem of
interest
Multicomponent
Catalyst pellets/ inert Multicomponent
intra-pore diffusion
solid-fluid mass
transfer
Intra-pore
Tube wall convection
Catalyst
pellet
Coolant
Coolant
Axial/radial
convection in
tube-side fluid
Catalytic reaction
on pore surface
Radial dispersion
Thermowell
2013 Process Systems Enterprise Limited
Core model: transport and reaction in catalytic pellets
1
= +
Intra-pellet heat
Convective
conduction
heat transfer in
coolant
Heat transfer
Radial heat between tube and
conduction in coolant
packed bed
Coolant
Coolant
Radial
conduction in
tube walls
Axial convective
heat transfer in Heat transfer
fluid between
packed bed
and wall
Heat transfer Energy carried by
between solid solid-fluid diffusive
and fluid mass transfer
Wall
Coolant
Catalyst/inert ratio #1
Catalyst/inert ratio #2
Baffles
Baffles
1 2 3 4
Advanced Process Model-targeted
Model with all Experimentation
physics relevant +
to problem of Parameter
interest Estimation
Model Validation
Ensuring predictive accuracy through
model-targeted experimentation
Model-targeted experimentation
Jacketed
Fine inert
Near-isothermal tube
operation
n-pellet experiment Single-tube experiment
for kinetics identification for heat transfer characterization
2013 Process Systems Enterprise Limited
Step 1 Reaction kinetics
1 3 Processing of
experimental data
to evaluate the
model parameters
Evaluated
parameters for
the reaction
kinetics
model
1
Processing the
experimental data
to evaluate the
model parameters
Pilot plant data
Pilot reactor model Parameter estimation tool
Evaluated
parameters of
the heat
transfer
model
2013 Process Systems Enterprise Limited
Lessons from experience: Kinetic parameters (1/2)
= =
1+ + + 1
+ + : + :
O2 2O2
A B C
3O2
31
2013 Process Systems Enterprise Limited
2013 Process Systems Enterprise Limited
Phase I: determining accurate kinetics
Megamethanol process:
2 coupled reactors
Conclusion 1
< Using validated model, catalyst manufacturer could assist the
client to maximise production for a given time period until the
end of run (within the given framework of plant constraints)
Conclusion 2
< Catalyst manufacturer could use the models and methodology
to optimise their catalyst for this clients requirements
1 2 3 4
Advanced Process Model-targeted Optimization-
Model with all Experimentation based
physics relevant + design
to problem of Parameter
interest Estimation
Catalyst
- pellet shape & size baffle span
III
- ...... outer tube limit
Catalyst
inner tube limit
< Shell side catalyst
packing
tube size
II
arrangement, pitch
- number & positioning of
Inert Catalyst
cooling circuits coolant flowrate
4. Launch optimization
5. Inspect results.
- pay attention to Lagrange Multipliers of decision or constrained
variables at bounds: estimates of improvement in objective
function that could be achieved by relaxing bounds.
1 2 3 4
Advanced Model-targeted Optimization- Final
Process Model Experimentation Based Adjustments to
with all physics + Design Equipment
relevant to Parameter Design
problem of Estimation
interest
Tube bank
Baffle
coolant inlet
coolant outlet
x=0
plane
z = 1.05m
plane
E B D
40
19 61 740 Tmax 1.0
80 720 0.9
4
700 0.8
RRR.organic_mol_fraction
43 680
RRR.center_temperature
0.7
2 84
660
0.6
640
0.5
620
0.4
600
0.3
580
560 0.2
540 0.1