Computer aided design and analysis of hybrid processes P. T. Mitkowski, G. Jonsson, R. Gani CAPEC...
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Transcript of Computer aided design and analysis of hybrid processes P. T. Mitkowski, G. Jonsson, R. Gani CAPEC...
C A P E C
Computer aided design and analysis of hybrid processes
P. T. Mitkowski, G. Jonsson, R. Gani
CAPEC
Department of Chemical Engineering
Technical University of Denmark
XIX POLISH CONFERENCE OF CHEMICAL AND PROCESS ENGINEERING
RZESZÓW, 3 – 7 SEPTEMBER 2007
2/23
C A P E C
XIX Polish Conference of Chemical and Process Engineering
Outline
• Motivation & Objectives
• Methodology
• Case studies
• Conclusion
• Future work…
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XIX Polish Conference of Chemical and Process Engineering
Motivation
Motivation
Objectives
Methodology
Case study
Conclusion
Future work
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.
Process 1 Process 2
Hybrid process
Raw materials Products
Chemical ProcessRaw materials Products
Process 1 Process 2
Hybrid process
Separator
Distilation
Membrane
Extraction
...
Reactor
Separator
Distilation
Membrane
Extraction
...
Raw materials Products
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XIX Polish Conference of Chemical and Process Engineering
Motivation
Motivation
Objectives
Methodology
Case study
Conclusion
Future work
Hybrid processes are finding increasing use in pharmaceutical
and biochemical manufacturing providing better alternatives
(sometimes only alternatives) in cases where:
• reaction(s) kinetically or equilibrium controlled - low process yield
• difficult separation task - low driving force
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
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Objectives
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
Develop systematic computer aided methods & tools for design & analysis of a wide range of hybrid
processes
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Methodology: Design Algorithm
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
Feasible design
Hybrid ProcessModel
Separation/Reactor Model
Step 4: State process conditions
SeparationModel
Step 3: Find f easible separation method
Step 2: Defi ne/ determine processdemands
Kinetic Model
Step 1b: Choose appropriate solvent
Step 1a f or R-S:Reaction data
analysis
Step 1a f or S-S:Separation task
analysis
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Methodology: Design Algorithm
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
Feasible design
Hybrid ProcessModel
Separation/Reactor Model
Step 4: State process conditions
SeparationModel
Step 3: Find f easible separation method
Step 2: Define/ determine processdemands
Kinetic Model
Step 1b: Choose appropriate solvent
Step 1a f or R-S:Reaction data
analysis
Step 1a f or S-S:Separation task
analysis
CapecDB Manager
Membrane data
Solvent data
Reactionkinetics data
Property dataI CAS-ProPred
I CAS-TML
I CAS-MoT
I CAS-ProCAMD
I CAS-PDS
MemData
I CAS-MoT
I CAS-Sim
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Methodology: Generic Model
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
Process 2Process 1Feed
Product 2
Product 1
T, Pnt, x
i
T, Pnt, x
i
)
)
)
)
1 1 1 1 2 2 2 2
1 1 1 1 2 2 2 2 1
1
F R R R R R R R RHFh F h F h F h F hi i i it
NKRP P P P P P P P RF h F h F h F h r H Qi i i i k kk
1 1 2 2 1 1 2
2 1 1 1,
1
R R R R P P Pni F F F F F F F Fi i i i i i i it
NKRPF r Vi i k k
k
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Case study: Reaction - Separation
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
Step 1a: Esterification of cetyl oleate over Novozym 435 (Canadia anatarctica on acrylic resin) [1].
[1] T. Garcia, A.Coteron, J.Aracil, ,Chem. Eng. Science 55,(2000), 1411-1423
43516 33 17 33 34 66 2 2
NovozymC H OH C H COOH C H O H O
Step 2: Increase productivity of cetyl oleate by removing of water. X > 80 mol% .
Step 1b: Solvent free system
Step 3: Pervaporation with hydrophilic polymeric membranes to remove water
332.3; 353T KR 0.11wa
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Case study: Process scenarios
Hybrid processes
various rates of addition of components
various component fluxes and Am
various operational parameters in membranes
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
Batch operation
different initial conditions
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Case study: ModelStep 4: Hybrid process model
Process 1: Reaction
Process 2: Pervaporation
2i
i m i
dnJ A V r
dt
Process 2Process 1Feed
Product 2
Product 1
T, Pnt, x
i
T, Pnt, x
i
)
)
)
)
1 1 2 2 1 1 2
2 1 1 1,
1
R R R R P P Pni F F F F F F F Fi i i i i i i it
NKRPF r Vi i k k
k
mcat
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
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Constitutive equations:
where: 1,..., 4i
Mol balance:
Case study: Model
DAE model: 4 ODEs and AEs 52 ;No. of variables: 117
1
ni i
i i
n MWV
w w wJ P xEster
Acid
nX
n
,max ,max 2 1 3 42 2
2
,max ,max ,max3 3 31 2 12 ,2 ,2 2 ,1 2 2 ,2 1' ' ' " ' '
,2 ,3 ,2 ,3 ,1 ,3
,max ,max2 ,4 3 2 ,3 4 ,max
2 2
1 1 1
f r
eq
r r ri m m m
i i i i i i
f fm m r
eq eq
C C C Cr r
Kr
C C CC C Cr K K r K C r K C
K K K K K K
r K C r K Cr C C
K K
,max ,max,max
2 ,4 2 3 2 ,2 1 42 3 41
,2 ,4
,max ,max2 2 1 3 2 1 3 4
,3 ,1
r rrm m
eq i eq i
r f
i i eq
r K C C r K C Cr C C
K K K K
r C C C r C C C
K K K
+ Modified UNIFAC (Lyngby)
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
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Step 4: Feasible design: Hybrid process• polyvinyl alcohol membrane (PERVAP1001, GFT)• Am = 0.0288m2
• tbatch = 5h• tswitch= 0h• V = 0.6 dm3
• IC Equimolar• Cw
in = 0.005mol/dm3
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 50 100 150 200 250 300 t [min]
X [
mol
/mol
]
RCPV5
RCPV4
RCPV3
RCPV2
RCPV1
Batch
Case study
Am
Batch RCPV1 RCPV2 RCPV3 RCPV4 RCPV4 RCPV5 Am [m2] - 0.0036 0.0144 0.0288 0.0432 0.0144 0.0576 t [min] 300 300 300 300 300 900 300 X [-] 0.841 0.872 0.917 0.927 0.929 0.967 0.930
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
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Case studyStep 4: Influence of addition of the catalyst on
the batch time
0
20
40
60
80
100
120
140
160
180
0 20 40 60 80 100
w% of catalyst addition
t bat
ch [
min
]
X = 0.9
X = 0.85X = 0.8
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
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Case studyStep 4: Influence of tswitch at overall process
performance in t batch = 5h
0.86
0.87
0.88
0.89
0.9
0.91
0.92
0.93
0.94
0 1 2 3 4 5
t switch [h]
X [
-]
5w% catalysttbatch = 5h
25w%
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
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Introduction
Objectives
Methodology
Case study
Conclusion
Future work
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
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Introduction
Objectives
Methodology
Case study
Conclusion
Future work
Case study: Separation-Separation
Step 1a: Separation of equimolar mixture of acetic acid (HAc) and water
• Experimental VLE data fitted to Mod. UNIFAC (Lyngby)
Step 2: Two streams with a purity of 99.5 mol% of HAc and water
Step 3: Distillation + Pervaporation with hydrophilic polymeric membrane
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
x H2O
y H
2O
P = 760 mmHg; Gmehlind et. al.Mod. UNIFAC (Lyngby)
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Introduction
Objectives
Methodology
Case study
Conclusion
Future work
Case study: Separation-Separation
-1.5
-1
-0.5
0
0.5
1
1.5
2
2.5
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
x i
d(
DF
i ) /
d(x
i)
VLE @P = 101.3 kPa
Doped Polyaniline Mem. - PV [8]
Step 4: Identification of sequence of processes - Driving Force approach.
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
x i
FD
i
Doped Polyaniline Mem. - PV [8]Undoped Polyaniline Mem. - PV [8]VLE @P = 273.7 kPaVLE @P = 101.3 kPaVLE @P = 53.3 kPa
99.5 mol% H2O80mol% H2O
99.5 mol%HAc
99.5 mol% H2O
99.5 mol% HAc
100 mol
100 mol
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Introduction
Objectives
Methodology
Case study
Conclusion
Future work
Case study: Separation-Separation
35000
37000
39000
41000
43000
45000
47000
49000
0 0.2 0.4 0.6 0.8q [mol/mol]
QR
eb -
QC
on
d [
MJ/
hr]
0.0
0.2
0.4
0.6
0.8
1.0
x H
2O (
of
tota
l fe
ed)
[mo
l/m
ol]
Total heat dutyBase case, QxH2O (R )
0
10000
20000
30000
40000
50000
0 0.2 0.4 0.6 0.8q [mol/mol]
QR
eb -
QC
on
d [
MJ/
hr]
0
0.2
0.4
0.6
0.8
1
x H
2O (
of
tota
l fe
ed)
[mo
l/m
ol]
Total heat dutyBase case, QBase case, x H2Ox H2O of total feed
Step 4: Feasible design: Heat requirement in terms of membrane module characteristic
• selectivity
•cut
2 1
1 2
1
1
Pi i
Pi i
F F
F F
2
1
PF
F
q
= 50
= 2.25
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Introduction
Objectives
Methodology
Case study
Conclusion
Future work
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
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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
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Future work
Introduction
Objectives
Methodology
Case study
Conclusion
Future work
Investigation of other hybrid processes
- 4 case studies done
Further development of membrane database