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