Calonaci Furnari final presentation extract : CatalyticFOAM
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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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Development of an open-source solver in the OpenFOAM framework for the modeling and simulation of catalytic gas-solid reactors.
Transcript of Calonaci Furnari final presentation extract : CatalyticFOAM
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
Background
Catalytic Reactor Engineering
Catalytic Reactor Design
~90% of industrial chemical processes
are catalytic
Background
Catalytic Reactor Engineering
Catalytic Reactor Design
~90% of industrial chemical processes
are catalytic
Need for an accurate design to provide
high yields ($)
Background
Catalytic Reactor Engineering
Catalytic Reactor Design
~90% of industrial chemical processes
are catalytic
Need for an accurate design to provide
high yields ($)
Need for a deep understanding for advanced design
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
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
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
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
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
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
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
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
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
The Physical Problem
Phases of a Catalytic Reaction
Fluid Phase
The Physical Problem
Phases of a Catalytic Reaction
Fluid Phase
The Physical Problem
Phases of a Catalytic Reaction
� Intra-solid phenomena not detailed
Fluid Phase
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
The Physical Problem
Phases of a Catalytic Reaction
� All steps of a catalytic reactive process
need to be described
Fluid Phase
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
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
The Physical Problem
Aim of the work
multiRegion
The solid phase needs to be characterized:
Fluid Phase
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
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
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
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
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
Outline
MultiRegion Structure � Multiple meshes � Mixed BCs at the interface � Coupling partitioned approach
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
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
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
