Dipartimento di Energia & Dipartimento CMIC Giulio Natta

Relatori: Dr. Alberto Cuoci & Dr. Matteo Maestri

Matteo Calonaci Federica Furnari

A COMPUTATIONAL FRAMEWORK FOR THE SIMULATION OF GAS-SOLID CATALYTIC REACTORS BASED ON A MULTIREGION APPROACH
Anno accademico 2011-2012

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

Background

A Multiscale Phenomenon
Length [m]
100

MACROSCALE

10-3

MESOSCALE

10-6

MICROSCALE
10-9

10-15
(*)

10-6

100

Time [s]

Microkinetic analysis of complex chemical processes at surfaces M. Maestri in New strategy for chemical synthesis and catalysis Wiley, 2011

Background

A Multiscale Phenomenon
Length [m]
100

MACROSCALE

10-3

MESOSCALE

10-6

MICROSCALE
10-9

Making and breaking of chemical bond

10-15
(*)

10-6

100

Time [s]

Microkinetic analysis of complex chemical processes at surfaces M. Maestri in New strategy for chemical synthesis and catalysis Wiley, 2011

Background

A Multiscale Phenomenon
Length [m]
100

MACROSCALE

10-3

MESOSCALE
Interplay among the chemical events

10-6

MICROSCALE
10-9

Making and breaking of chemical bond

10-15
(*)

10-6

100

Time [s]

Microkinetic analysis of complex chemical processes at surfaces M. Maestri in New strategy for chemical synthesis and catalysis Wiley, 2011

Background

A Multiscale Phenomenon
Length [m]
100

MACROSCALE
Mass and energy transport phenomena

10-3

MESOSCALE
Interplay among the chemical events

10-6

MICROSCALE
10-9

Making and breaking of chemical bond

10-15
(*)

10-6

100

Time [s]

Microkinetic analysis of complex chemical processes at surfaces M. Maestri in New strategy for chemical synthesis and catalysis Wiley, 2011

Background

A Multiscale Phenomenon
Length [m]
100

MACROSCALE
Mass and energy transport phenomena

10-3

MESOSCALE
Interplay among the chemical events

10-6

MICROSCALE
10-9

Making and breaking of chemical bond

Development of a new solver

10-15
(*)

10-6

100

Time [s]

Microkinetic analysis of complex chemical processes at surfaces M. Maestri in New strategy for chemical synthesis and catalysis Wiley, 2011

Background

A Multiscale Phenomenon
Length [m]
100

MACROSCALE

10-3

MESOSCALE

10-6

MICROSCALE
10-9

10-15
(*)

10-6

100

Time [s]

Microkinetic analysis of complex chemical processes at surfaces M. Maestri in New strategy for chemical synthesis and catalysis Wiley, 2011

Background

A Multiscale Phenomenon
Length [m]
100

MACROSCALE

10-3

MESOSCALE

10-6

MICROSCALE
10-9

Detailed kinetic mechanism

10-15
(*)

10-6

100

Time [s]

Microkinetic analysis of complex chemical processes at surfaces M. Maestri in New strategy for chemical synthesis and catalysis Wiley, 2011

Background

A Multiscale Phenomenon
Length [m]
100

MACROSCALE

10-3

MESOSCALE
Mean field approximation

10-6

MICROSCALE
10-9

Detailed kinetic mechanism

10-15
(*)

10-6

100

Time [s]

Microkinetic analysis of complex chemical processes at surfaces M. Maestri in New strategy for chemical synthesis and catalysis Wiley, 2011

Background

A Multiscale Phenomenon
Length [m]
100

MACROSCALE
CFD

10-3

MESOSCALE
Mean field approximation

10-6

MICROSCALE
10-9

Detailed kinetic mechanism

10-15
(*)

10-6

100

Time [s]

Microkinetic analysis of complex chemical processes at surfaces M. Maestri in New strategy for chemical synthesis and catalysis Wiley, 2011

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

Fluid Phase

9 Intra-solid phenomena not detailed

The Physical Problem

Phases of a Catalytic Reaction

Fluid Phase

Unacceptable if transport limitations

in the catalyst play a major role!

9 Intra-solid phenomena not detailed

The Physical Problem

Phases of a Catalytic Reaction

Fluid Phase

9 All steps of a catalytic reactive process need to be described

The Physical Problem

Phases of a Catalytic Reaction

Fluid Phase

9 All steps of a catalytic reactive process need to be described 9 Model intra-phase phenomena in the solid

The Physical Problem

Phases of a Catalytic Reaction

Fluid Phase

multiRegion 9 All steps of a catalytic reactive process need to be described 9 Model intra-phase phenomena in the solid

The Physical Problem

Aim of the work

The solid phase needs to be characterized:
Fluid Phase

multiRegion

The Physical Problem

Aim of the work

The solid phase needs to be characterized:
9 Mathematical model to describe transport and reactive phenomena
Fluid Phase

multiRegion

The Physical Problem

Aim of the work

The solid phase needs to be characterized:
9 Mathematical model to describe transport and reactive phenomena
Fluid Phase

Fluid Phase

multiRegion

The Physical Problem

Aim of the work

The solid phase needs to be characterized:
9 Mathematical model to describe transport and reactive phenomena
Fluid Phase

Fluid Phase

multiRegion

Solid Phase

The Physical Problem

Aim of the work

The solid phase needs to be characterized:
9 Mathematical model to describe transport and reactive phenomena
Fluid Phase

Fluid Phase

multiRegion 9 Separate pseudo-phase with effective properties

Solid Phase

The Physical Problem

Aim of the work

The solid phase needs to be characterized:
9 Mathematical model to describe transport and reactive phenomena
Fluid Phase

Fluid Phase

multiRegion 9 Separate pseudo-phase with effective properties

Solid Phase

9 Need to correctly describe two phase coupling at the interface

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