Calonaci Furnari final presentation extract : CatalyticFOAM
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Transcript of Calonaci Furnari final presentation extract : CatalyticFOAM
![Page 1: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/1.jpg)
Matteo Calonaci – Federica Furnari
A COMPUTATIONAL FRAMEWORK FOR THE SIMULATION OF GAS-SOLID CATALYTIC REACTORS BASED ON A MULTIREGION APPROACH Anno accademico 2011-2012
Dipartimento di Energia & Dipartimento CMIC “Giulio Natta”
Relatori: Dr. Alberto Cuoci & Dr. Matteo Maestri
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Background
Catalytic Reactor Engineering
Catalytic Reactor Design
~90% of industrial chemical processes
are catalytic
![Page 3: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/3.jpg)
Background
Catalytic Reactor Engineering
Catalytic Reactor Design
~90% of industrial chemical processes
are catalytic
Need for an accurate design to provide
high yields ($)
![Page 4: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/4.jpg)
Background
Catalytic Reactor Engineering
Catalytic Reactor Design
~90% of industrial chemical processes
are catalytic
Need for an accurate design to provide
high yields ($)
Need for a deep understanding for advanced design
![Page 5: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/5.jpg)
Time [s]
Length [m]
MICROSCALE
MESOSCALE
MACROSCALE
100
10-6
10-3
10-9
10-15 10-6 100
(*) Microkinetic analysis of complex chemical processes at surfaces M. Maestri – in “New strategy for chemical synthesis and catalysis” Wiley, 2011
Background
A Multiscale Phenomenon
![Page 6: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/6.jpg)
Time [s]
Length [m]
MICROSCALE
Making and breaking
of chemical bond
MESOSCALE
MACROSCALE
100
10-6
10-3
10-9
10-15 10-6 100
(*) Microkinetic analysis of complex chemical processes at surfaces M. Maestri – in “New strategy for chemical synthesis and catalysis” Wiley, 2011
Background
A Multiscale Phenomenon
![Page 7: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/7.jpg)
Time [s]
Length [m]
MICROSCALE
Making and breaking
of chemical bond
MESOSCALE
Interplay among the
chemical events
MACROSCALE
100
10-6
10-3
10-9
10-15 10-6 100
(*) Microkinetic analysis of complex chemical processes at surfaces M. Maestri – in “New strategy for chemical synthesis and catalysis” Wiley, 2011
Background
A Multiscale Phenomenon
![Page 8: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/8.jpg)
Time [s]
Length [m]
MICROSCALE
Making and breaking
of chemical bond
MESOSCALE
Interplay among the
chemical events
MACROSCALE
Mass and energy
transport phenomena
100
10-6
10-3
10-9
10-15 10-6 100
(*) Microkinetic analysis of complex chemical processes at surfaces M. Maestri – in “New strategy for chemical synthesis and catalysis” Wiley, 2011
Background
A Multiscale Phenomenon
![Page 9: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/9.jpg)
Time [s]
Length [m]
MICROSCALE
Making and breaking
of chemical bond
MESOSCALE
Interplay among the
chemical events
MACROSCALE
Mass and energy
transport phenomena
Development of a new solver
100
10-6
10-3
10-9
10-15 10-6 100
(*) Microkinetic analysis of complex chemical processes at surfaces M. Maestri – in “New strategy for chemical synthesis and catalysis” Wiley, 2011
Background
A Multiscale Phenomenon
![Page 10: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/10.jpg)
Time [s]
Length [m]
MICROSCALE
MACROSCALE
100
10-6
10-3
10-9
10-15 10-6 100
(*) Microkinetic analysis of complex chemical processes at surfaces M. Maestri – in “New strategy for chemical synthesis and catalysis” Wiley, 2011
Background
A Multiscale Phenomenon
MESOSCALE
![Page 11: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/11.jpg)
Time [s]
Length [m]
MICROSCALE
Detailed kinetic
mechanism
MACROSCALE
100
10-6
10-3
10-9
10-15 10-6 100
(*) Microkinetic analysis of complex chemical processes at surfaces M. Maestri – in “New strategy for chemical synthesis and catalysis” Wiley, 2011
Background
A Multiscale Phenomenon
MESOSCALE
![Page 12: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/12.jpg)
Time [s]
Length [m]
MICROSCALE
Detailed kinetic
mechanism
MACROSCALE
100
10-6
10-3
10-9
10-15 10-6 100
(*) Microkinetic analysis of complex chemical processes at surfaces M. Maestri – in “New strategy for chemical synthesis and catalysis” Wiley, 2011
Background
A Multiscale Phenomenon
MESOSCALE
Mean field
approximation
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Time [s]
Length [m]
MICROSCALE
Detailed kinetic
mechanism
MACROSCALE
CFD
100
10-6
10-3
10-9
10-15 10-6 100
(*) Microkinetic analysis of complex chemical processes at surfaces M. Maestri – in “New strategy for chemical synthesis and catalysis” Wiley, 2011
Background
A Multiscale Phenomenon
MESOSCALE
Mean field
approximation
![Page 14: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/14.jpg)
The Physical Problem
Phases of a Catalytic Reaction
Fluid Phase
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The Physical Problem
Phases of a Catalytic Reaction
Fluid Phase
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The Physical Problem
Phases of a Catalytic Reaction
� Intra-solid phenomena not detailed
Fluid Phase
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The Physical Problem
Phases of a Catalytic Reaction
� Intra-solid phenomena not detailed
Unacceptable if transport limitations
in the catalyst play a major role!
Fluid Phase
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The Physical Problem
Phases of a Catalytic Reaction
� All steps of a catalytic reactive process
need to be described
Fluid Phase
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The Physical Problem
Phases of a Catalytic Reaction
� All steps of a catalytic reactive process
need to be described
� Model intra-phase phenomena in the solid
Fluid Phase
![Page 20: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/20.jpg)
The Physical Problem
Phases of a Catalytic Reaction
multiRegion
� All steps of a catalytic reactive process
need to be described
� Model intra-phase phenomena in the solid
Fluid Phase
![Page 21: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/21.jpg)
The Physical Problem
Aim of the work
multiRegion
The solid phase needs to be characterized:
Fluid Phase
![Page 22: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/22.jpg)
The Physical Problem
Aim of the work
multiRegion
The solid phase needs to be characterized:
� Mathematical model to describe transport and reactive phenomena
Fluid Phase
![Page 23: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/23.jpg)
The Physical Problem
Aim of the work
multiRegion
The solid phase needs to be characterized:
� Mathematical model to describe transport and reactive phenomena
Fluid Phase
Fluid Phase
![Page 24: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/24.jpg)
The Physical Problem
Aim of the work
multiRegion
The solid phase needs to be characterized:
� Mathematical model to describe transport and reactive phenomena
Fluid Phase
Solid Phase
Fluid Phase
![Page 25: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/25.jpg)
The Physical Problem
Aim of the work
multiRegion
The solid phase needs to be characterized:
� Mathematical model to describe transport and reactive phenomena
� Separate pseudo-phase with effective properties
Fluid Phase
Solid Phase
Fluid Phase
![Page 26: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/26.jpg)
The Physical Problem
Aim of the work
multiRegion
The solid phase needs to be characterized:
� Mathematical model to describe transport and reactive phenomena
� Separate pseudo-phase with effective properties
� Need to correctly describe two phase coupling at the interface
Fluid Phase
Solid Phase
Fluid Phase
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Outline
MultiRegion Structure � Multiple meshes � Mixed BCs at the interface � Coupling partitioned approach
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Outline
MultiRegion Structure � Multiple meshes � Mixed BCs at the interface � Coupling partitioned approach
Numerical Tests � Coupling strategy effectiveness � Splitting operator testing � Test global architecture with cases of increasing complexity
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Outline
MultiRegion Structure � Multiple meshes � Mixed BCs at the interface � Coupling partitioned approach
Numerical Tests � Coupling strategy effectiveness � Splitting operator testing � Test global architecture with cases of increasing complexity
Solver Validation � Comparison with experimental data � Importance of intra-solid phenomena description
![Page 30: Calonaci Furnari final presentation extract : CatalyticFOAM](https://reader036.fdocuments.us/reader036/viewer/2022082222/55300983550346465d8b4663/html5/thumbnails/30.jpg)
Outline
MultiRegion Structure � Multiple meshes � Mixed BCs at the interface � Coupling partitioned approach
Numerical Tests � Coupling strategy effectiveness � Splitting operator testing � Test global architecture with cases of increasing complexity
Solver Validation � Comparison with experimental data � Importance of intra-solid phenomena description
Conclusions