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Single and Two-Phase Flows on Chemical and Biomedical Engineering

Editors Ricardo Dias

Department of Chemical and Biological Technology, ESTiG, Braganca Polytechnic, C. Sta. Apolonia, 5301-857 Bragança, Portugal

CEFT - Transport Phenomena Research Center, Faculty of Engineering, University of Porto (FEUP), Rua Dr. Roberto Frias, s/n, 4200-465 Porto Portugal

Antonio A. Martins

CEFT-Transport Phenomena Research Center, Faculty of Engineering, University of Porto (FEUP) Rua Dr. Roberto Frias, s/n, 4200-465 Porto, Portugal

Rui Lima

Department of Mechanical Technology, ESTiG, Braganca Polytechnic, C. Sta. Apolonia, 5301-857 Bragança, Portugal

CEFT - Transport Phenomena Research Center Faculty of Engineering, University of Porto (FEUP) Rua Dr. Roberto Frias, s/n, 4200-465 Porto, Portugal

Teresa M. Mata

LEPAE-Laboratory for Process, Environmental and Energy Engineering Faculty of Engineering, University of Porto (FEUP) Rua Dr. Roberto Frias, s/n, 4200-465 Porto, Portugal

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CONTENTS

Foreword

i

Preface

ii

List of Contributors

 

iii

Acknowledgements

xii

Part I: Single Phase Flows on Chemical Enginnering

 

1. Spacims-Probing

the

Internal

Behaviour

of

3D

Structured

 

Materials

3

Jacinto Sá, Cristina-Elena Stere and Alexandre Goguet

 

2. Modelling of a Monolithic Reverse Flow Reactor for Selective Catalytic Reduction of NO by Ammonia

26

Emilio Muñoz, David Lesser, Pablo Marín, Salvador Ordóñez and Fernando V. Díez

3. Mesoscopic Simulation of Rarefied Gas Flow in Porous Media

 

52

Alexandros

N.

Kalarakis,

Eugene

D.

Skouras

and

Vasilis

N.

Burganos

4. Mixing Through Half a Century of Chemical Engineering

 

79

Ricardo J. Santos, Madalena M. Dias and José Carlos B. Lopes

 

5. Application

of

the

Probability

Density

Function

Method

to

Turbulent Mixing with Chemical Reaction

 

113

Andrei Chorny

 

6. Activated Sludge Models Coupled to CFD Simulations

 

153

Pereira J.P., Karpinska A., Gomes P.J., Martins A.A., Dias M.M., Lopes J.C.B. and Santos R.J.

7.

Using CFD to Estimate External Mass Transfer Coefficients and

 

Intra-Particle

Diffusional

Effects on the Supercritical

Hydrogenation of Sunflower Oil

 

174

A.

Guardo, E. Ramírez, M.A. Larrayoz and F. Recasens

 

8.

Mass Transfer Around a Single Soluble Solid with Different Shapes Buried in a Packed Bed and Exposed to Fluid Flow 196

J.M.P.Q. Delgado

 

9.

Advances on Viscoelastic Fluid Flow Simulation

 

233

Jovani L. Favero, Argimiro R. Secchi, Nilo S. M. Cardozo and Hrvoje Jasak

10.

Tree-Shaped

Flow

Structures

Viewed

from

the

Constructal

Theory Perspective

 

266

António F. Miguel

 

11.

Determination of Effective

Transport

Properties

of

Metallic

Foams: Morphology and Flow Laws

 

292

J.

Vicente, E. Brun, J.M. Hugo, J.P. Bonnet and F. Topin

 
 

Part II: Two Phase Flows on Chemical Enginnering

 

12.

Flow

Visualization

in

Gas-Solid

Packed

Beds

by

Spatially

Resolved Near-Infrared Imaging

 

332

Aiouache Farid, Nic An tSaoir Méabh and Luis Abreu Fernandes Daniel

13.

Interfacial Area Modelling in Two-Phase Flow Studies

 

361

Christophe Morel

 

14.

Mass Transfer Models for Oxygen-Water Co-Current flow in Vertical Bubble Columns

386

Valdemar Garcia and João Sobrinho Teixeira

15. Characterization of Turbulence and Flow Regimes in Bubble Columns Based on Nonlinear Chaos Analysis of Various Data 412

Stoyan Nedeltchev

16. Characterization and Modeling of Flotation Processes

 

440

G.G. Kagramanov and V.A. Kolesnikov

 

Part III: Single and Two Phase Flows on Biomedical Enginnering

 

17. Pulse Wave Propagation in Large Blood Vessels Based on Fluid- Solid Interactions Methods

460

Tomohiro Fukui, Kim H. Parker and Takami Yamaguchi

 

18. An-Harmonic

Modeling

of

the

Peripheral

Distortion

of

the

Arterial Pulse

472

Panagiotes A. Voltairas, D.I. Fotiadis, A. Charalambopoulos and L.K. Michalis

19. Numerical Analysis of Blood Flow in Stenosed Channels

 

489

Stéphanie Ferreira, Ricardo P. Dias, Carlos Balsa and Carla S. Fernandes

20. Blood Flow Behavior in Microchannels: Past, Current and Future Trends

513

R. Lima, T. Ishikawa, Y. Imai and T. Yamaguchi

 

21. A Survey of Microchannel Geometries for Mixing of Species in Biomicrofluidics

548

Francesco Pennella, Francesco Mastrangelo, Diego Gallo, Diana Massai, Marco A. Deriu, Giuseppe Falvo D'Urso Labate, Cristina Bignardi, Franco Montevecchi and Umberto Morbiducci

22. Endothelial

Cell

Responses

to

Fluid

Shear

Stress:

From

Methodology to Applications

 

579

Toshiro Ohashi and Masaaki Sato

23. Micro-Flow

Visualization

of

Magnetic

Nanoparticles

for

Biomedical Applications

600

R. Lima, R.J. Joseyphus, T. Ishikawa, Y. Imai and T. Yamaguchi

24. A Computational Study on the Possibility of the Initialization And Development of Intracranial Aneurysms Considering Biofluid and Biosolid Mechanics

613

Yixiang Feng, Shigeo Wada and Takami Yamaguchi

Index

634

i

FOREWORD

I am delighted to write the Foreword for this book, which captures the recent advances

in both analytical and experimental techniques of describing accurately the single and

multiphase flow phenomena in chemical engineering practice and biomedical systems.

In the chemical engineering arena, there is an interesting combination of chapters

covering both fundamental and other applied studies. Fundamental studies focus on a wide variety of topics such as simulation of rarefied gas flow in porous media, mass transfer for soluble solids in a packed bed, tree shaped flow structures and constructal theory, interfacial area modeling in two-phase flows, etc. Other studies address the environmental topics of NOx abatement by selective catalytic reduction of NO by ammonia, and modeling of waste water treatment by combining CFD simulation with activated sludge models. Other CFD studies on chemical engineering side include super critical hydrogenation of edible oil and simulation of a viscoelastic fluid. Important area of mixing is covered by two articles, one dealing with the evolution of mixing science and its impact on chemical engineering, and the other dealing with a specific topic of turbulent mixing with chemical reaction. There are some interesting experimental studies reporting work on bubble column and packed beds.

In the biomedical arena a number of chapters cover many fascinating articles related to blood flow, ranging from pulse wave propagation in blood vessels to numerical simulation of blood flow in stenosed channels. Other chapters in this area which describe application of microfluidics to biological systems and biomedical applications are equally fascinating.

I would like to congratulate the editors for bringing these separate but

complementary chapters together in a book form. It is also nice to see many multi- disciplinary teams from countries across the globe working together to produce these

chapters. I hope that the reader will benefit from the breadth and depth of the range

of chemical engineering and biomedical topics covered in these chapters.

Dr. Vishwas V. Wadekar

Technology Director, HTFS Research AspenTech Ltd, Reading United Kingdom

ii

PREFACE

Single or two-phase flows are ubiquitous in most natural process and engineering systems. Examples of systems or process include packed bed reactors, either single phase or multiphase, absorber and adsorber separation columns, filter beds, plate heat exchangers, flow of viscoelastic fluids in polymer systems, or the enhanced recovery of oil, among others.

In each case the flow plays a central role in determining the system or process behaviour and performance. A better understanding of the underlying physical phenomena and the ability to describe is crucial to design, operate and control processes involving the flow of fluids, ensuring that they will be more efficient and cost effective.

Growing areas such as microfluidics, nanomedicine and the modelling and simulation of complex flow in living systems such as the blood flow in microvascular networks rely upon a good description of the flow. One way of studying the blood flow behavior is in the context of blood flow in large arteries, and another is in small vessels. In the former case, blood may be treated as a homogenous fluid and Newtonian constitutive equations are generally accepted as a good approximation to express the rheological property of blood. In small vessels, however, the scale of generated flow field sometimes becomes comparable to the scale of a blood cell. The chapters from the area of biomedical engineering will describe several physiological and pathological events that happen in both large and small vessels.

Recent advances either in computational and experimental techniques are improving the existing knowledge of single and multiphase flows in engineering and physical systems of interest. This book reviews the state of the art and recent advances in various key areas of fluid mechanics and transport phenomena in the fields of chemical and biomedical engineering.

Ricardo Dias

CEFT - Transport Phenomena Research Center Faculty of Engineering, University of Porto (FEUP) Rua Dr. Roberto Frias, s/n, 4200-465 Porto, Portugal

iii

List of Contributors

Jacinto Sá

School of Chemistry and Chemical Engineering, David Keir Building, Queen’s University Belfast, Stranmillis Road, Belfast, BT9 5AG, Northern Ireland, UK.

Cristina-Elena Stere

School of Chemistry and Chemical Engineering, David Keir Building, Queen’s University Belfast, Stranmillis Road, Belfast, BT9 5AG, Northern Ireland, UK.

Alexandre Goguet

School of Chemistry and Chemical Engineering, David Keir Building, Queen’s University Belfast, Stranmillis Road, Belfast, BT9 5AG, Northern Ireland, UK.

Emilio Muñoz

Department of Chemical Engineering and Environmental Engineering, University of Oviedo, C/Julián Clavería 8, 33006-Oviedo, Spain.

David Lesser

Institut für Chemische Verfahrenstechnik, Technische Universität Clausthal, Leibnizstr. 17, 38678 Clausthal, Germany.

Pablo Marín

Department of Chemical Engineering and Environmental Engineering, University of Oviedo, C/Julián Clavería 8, 33006-Oviedo, Spain.

Salvador Ordóñez

Department of Chemical Engineering and Environmental Engineering, University of Oviedo, C/Julián Clavería 8, 33006-Oviedo, Spain.

Fernando V. Díez

Department of Chemical Engineering and Environmental Engineering, University of Oviedo, C/Julián Clavería 8, 33006-Oviedo, Spain.

Ricardo Dias, Antonio A. Martins, Rui Lima and Teresa M. Mata (Eds) All rights reserved-© 2012 Bentham Science Publishers

iv

Alexandros N. Kalarakis

Institute of Chemical Engineering and High Temperature Chemical Processes, Foundation for Research and Technology, Hellas, Greece.

Eugene D. Skouras

Institute of Chemical Engineering and High Temperature Chemical Processes, Foundation for Research and Technology, Hellas, Greece.

Vasilis N. Burganos

Institute of Chemical Engineering and High Temperature Chemical Processes, Foundation for Research and Technology, Hellas, Greece.

Ricardo J. Santos

Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Química, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto, Portugal.

Madalena M. Dias

Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Química, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto, Portugal.

José Carlos B. Lopes

Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Química, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto, Portugal.

Andrei Chorny

A.V. Luikov Heat and Mass Transfer Institute, 15 P.Brovka Str, Minsk, 220072, Belarus.

J.P. Pereira

LSRE-Laboratory of Separation and Reaction Engineering, Faculdade de Engenharia da Universidade do Porto, Portugal.

v

A. Karpinska

LSRE-Laboratory of Separation and Reaction Engineering, Faculdade de Engenharia da Universidade do Porto, Portugal.

P.J. Gomes

LSRE-Laboratory of Separation and Reaction Engineering, Faculdade de Engenharia da Universidade do Porto, Portugal.

A.A. Martins

LSRE-Laboratory of Separation and Reaction Engineering, Faculdade de Engenharia da Universidade do Porto, Portugal.

A. Guardo

Fluid Mechanics Department, Universitat Politècnica de Catalunya, Av. Diagonal 647, ETSEIB, 08028, Barcelona, Spain.

E. Ramírez

Chemical Engineering Department, Faculty of Chemistry, Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, Spain.

M.A. Larrayoz

Chemical Engineering Department, Universitat Politècnica de Catalunya, Av. Diagonal 647, ETSEIB, 08028, Barcelona, Spain.

F. Recasens

Chemical Engineering Department, Universitat Politècnica de Catalunya, Av. Diagonal 647, ETSEIB, 08028, Barcelona, Spain.

J.M.P.Q. Delgado

LFC-Laboratório de Física das Construções, Departamento de Engenharia Civil, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, s/n, 4200-465 Porto, Portugal.

xii

ACKNOWLEDGEMENTS

The editors acknowledge all the authors for their contributions and express our sincere appreciation to the assistance of all parts involved in the preparation of the book. We also acknowledge the support from the following grants: Grant-in-Aid for Science and Technology (PTDC/SAU-BEB/108728/2008, PTDC/SAU- BEB/105650/2008 and PTDC/EME-MFE/099109/2008) from the Science and Technology Foundation (FCT) and COMPETE, Portugal.

Finally, we give our special thanks and gratitude to the editorial assistants, Tomoko Yaginuma and Carla Fernandes, who critically read the text, identified mistakes and omissions and helped us throughout the preparation of the present book.

Part I: Single Phase Flows on Chemical Enginnering

Single and Two-Phase Flows on Chemical and Biomedical Engineering, 2012, 3-25

3

CHAPTER 1

CHAPTER 1

Spacims-Probing

Materials

Jacinto Sá * , Cristina-Elena Stere and Alexandre Goguet *

the

Internal

Behaviour

of

3D

Structured

School of Chemistry and Chemical Engineering, David Keir Building, Queen’s University Belfast, Stranmillis Road, Belfast, BT9 5AG, Northern Ireland, UK

Abstract: 3D structured materials, especially monoliths have been used for decades in the removal of pollutants in automotive and stationary stations, bulk chemical production and so on. Their applications are expected to rise due to the ever growing concern of global warming. Despite the clear advantages of using materials with a well defined 3D structure, their implementation is often hindered by the absence of detailed information of what happens inside the channels. SpaciMS is a minimum invasive spatially resolved capillary-inlet mass spectroscopy system, often combined with other analytical probes such as thin thermocouples. The probes can be positioned at multiple axial and/or radial locations within the working monolith, enabling for the generation of detailed spatio-temporal maps of the reactions and breakthrough fronts. This antagonist approach from the conventional ‘end-pipe’ analysis which can be often misleading to describe the internal behaviour of structured materials, offers the possibility to test the validity of a pre-conceived kinetic and/or hydrodynamic model instead of the common occurrence of fitting a model from ‘end-pipe’ measurements.

Keywords: SpaciMS, monolith, mass spectroscopy, catalyst, kinetic oscillations, temporal resolution, spatial resolution, high sensitivity, operando, flux, model.

INTRODUCTION

Spatially structured systems are easily found in nature, however in Catalysis and Chemical Reaction Engineering poorly structured catalytic systems have long been the dominant technology. The driving force for the development and implantation of structured catalytic solutions are new paradigms in the field, such as minimization of energy consumption and of waste formation, which are related to the ever growing concern of global warming. In fact it is increasingly important

*Address correspondence to Jacinto Sá and Alexandre Goguet: School of Chemistry and Chemical Engineering, David Keir Building, Queen’s University Belfast, Stranmillis Road, Belfast, BT9 5AG, Northern Ireland, UK; E-mails: jacinto.sa@psi.ch; a.goguet@qub.ac.uk

Ricardo Dias, Antonio A. Martins, Rui Lima and Teresa M. Mata (Eds) All rights reserved-© 2012 Bentham Science Publishers

4

STP Flows on Chemical and Biomedical Engineering

Jacinto Sá et al.

to drastically reduce the environmental impact of human activities, so that sustainability can be achieved. Catalysis is a major player in the future green economy; and structured catalysts and reactors have a large potential in reaching the desired sustainability objectives.

Three dimensional (3D) structured materials have been used for decades in the removal of pollutants in automotive and stationary applications, bulk chemical production, just to mention a few [1-4]. Many structured systems, especially monoliths, currently applied or considered for application offer high degree of freedom, high geometric surface area, low-pressure drop and good mass transfer performance. There may also bring advantages in kinetics and mass transfer in gas/liquid phase applications due to better catalyst wetting, higher effectiveness factors, and thin films that are beneficial in terms of high mass transfer rates [1]. Despite the clear advantages of using materials with a well defined 3D structures, their implementation is often hindered by the absence of detailed information regarding spatial chemical mapping, hydrodynamics and flow distribution of multi-phase flow inside the channels, i.e., reactor bed (Fig. 1) [1-4].

Unknown gas phase composition Unknown gas phase composition
Unknown gas
phase composition
Unknown gas
phase composition

Figure 1: Sketch of a common catalytic converter.

The SpaciMS is a minimally invasive spatially resolved capillary-inlet mass spectrometry system, often combined with other analytical probes such as thin

Spacims-Probing the Internal Behaviour

STP Flows on Chemical and Biomedical Engineering

5

thermocouples [1-6], which enables the determination of chemical composition of the reactants and products and hydrodynamic data inside the monolith channels. The development of the SpaciMS began in 1997 in a response to the need to quantify the fast transient emissions associated with the development and operation of Lean NO x Trap (LNT, i.e., NO x Storage and Reduction: NSR) catalysts. The probes can be positioned at multiple axial and/or radial locations within the working monolith, enabling for the generation of detailed spatio- temporal maps of the reactions and breakthrough fronts.

temporal maps of the reac tions and breakthrough fronts. Figure 2: Conventional approach ( gold )

Figure 2: Conventional approach (gold) versus the approach created with the development of SpaciMS (blue).

The SpaciMS approach compared to the conventional ‘end-pipe’ analysis strategy (often misleading to describe the internal behaviour of material), offers the possibility to validate pre-conceived kinetic models based on the real intra- catalyst reaction maps instead of the common approach where postulated models are fitted to the limited “end-pipe” data (Fig. 2). Clearly the SpaciMS approach allows developing models derived with a higher level of accuracy and details due to the high data volume and precision.

THE SPACIMS SET-UP

Figs. 3 and 4 report a sketch of the QUB (Queen’s University Belfast) SpaciMS set-up and photographs of the experimental setup, respectively.

The equipment is subdivided in 5 parts:

A mass spectrometer (MS),

26

Single and Two-Phase Flows on Chemical and Biomedical Engineering, 2012, 26-51

CHAPTER 2

CHAPTER 2

Modelling of a Monolithic Reverse Flow Reactor for Selective Catalytic Reduction of NO by Ammonia

Emilio Muñoz 1,* , David Lesser 2 , Pablo Marín 1 , Salvador Ordóñez 1 and Fernando V. Díez 1

1 Department of Chemical Engineering and Environmental Engineering, University of Oviedo, C/Julián Clavería 8, 33006-Oviedo, Spain and 2 Institut für Chemische Verfahrenstechnik, Technische Universität Clausthal, Leibnizstr. 17, 38678 Clausthal, Germany

Abstract: One of de most important environmental problems nowadays is the abatement of NO x emissions. NO x are involved in photochemical reactions that produce smog and acid rain, and (together with CO 2 , CH 4 and H 2 O), take part in the greenhouse effect. One of the most efficient ways to reduce NO x emissions is Selective Catalytic Reduction (SCR). In SCR NO x are reduced to N 2 and H 2 O by reaction with ammonia or urea. Ammonia is most commonly used and is the reactant considered in this study. Conventionally, this reaction is performed in steady fixed bed reactors, but there are other reactor types that can be used, including those operating in dynamic conditions, such as Reverse Flow Reactors (RFR). RFR consist of a fixed bed catalytic reactor in which the direction of the inlet flow is reversed periodically. Among other advantages, the periodic change in the inlet flow allows autothermal operation even for weakly exothermal reactions. This study is devoted to the modeling a monolithic RFR used for NH 3 -SCR. An unsteady one-dimensional heterogeneous model has been developed for simulating the reactor behaviour. The model is formed by differential equations corresponding to conservation equations, applied separately to the gas and solid phases, and algebraic equations used for estimating the physical and transport properties. The model considers internal and external mass and heat transfer resistances, and axial dispersion. Experimental validation of the model allows its use for the optimization of the most important variables that affect the process.

Keywords: Reverse flow reactor (RFR), selective catalytic reduction (SCR), dynamic modeling, NOx abatement, pilot scale reactor, autothermal operation, transient respond method, non-stationary reactors, structured catalysts, greenhouse gases abatement.

*Address correspondence to Emilio Muñoz: Department of Chemical Engineering and Environmental Engineering, University of Oviedo, C/Julián Clavería 8, 33006-Oviedo, Spain; E-mail:

emilio.emv@gmail.com

Ricardo Dias, Antonio A. Martins, Rui Lima and Teresa M. Mata (Eds) All rights reserved-© 2012 Bentham Science Publishers

Modelling of a Monolithic Reverse Flow

STP Flows on Chemical and Biomedical Engineering

27

INTRODUCTION

During the last 50 years, both traffic (including sea, air and road transport) and industrial activities (i.e., power plants or dairy industries) have grown rapidly. As a result, the use of fossil fuels and biomasses combustions, and the concentration of anthropogenic pollutants in the atmosphere have increased.

Nitric oxides (NO x ), which include nitrogen oxide (NO), nitrogen dioxide (NO 2 ) and nitrous oxide (N 2 O), are nowadays considered as one of the most dangerous air pollutants. NO x are known for their contribution to the greenhouse effect, besides participating in photochemical reactions that cause acid rain and the formation of troposphere ozone (“smog”). Moreover, they have an important role in lakes and rivers eutrophication. Regarding human health, NO x can damage the respiratory system.

The abatement of NO x has been studied widely during the last decades [1-4] and their emissions in the industrialized countries is regulated by restrictive laws, i.e., in Europe the Directive 2001/81/EC, establishes national emission ceilings for several pollutants (an extract for the limits is shown in Table 1).

Table 1: National emission ceilings for SO 2 , NO x and NH 3 to be attained by 2010 (Extract)

Country

NO x [Kilotonnes]

NH 3 [Kilotonnes]

SO 2 [Kilotonnes]

Austria

103

66

39

Belgium

176

74

99

France

810

780

375

Germany

1051

550

520

Italy

990

419

475

Spain

847

353

746

Sweden

148

57

67

United Kingdom

1167

297

585

EC 15 (European Countries 15)

6519

3110

3850

The European Environmental Agency, in the status report up to 2008 (Nº11/2009), indicates that the aggregate of EU-27 projections for NO x emissions

28

STP Flows on Chemical and Biomedical Engineering

Emilio Muñoz et al.

will be 6% above the Directive ceilings. The comparison between the projections and the ceilings for every state member is shown in Fig. 1.

the ceilings for every state member is shown in Fig. 1 . Figure 1: Comparison of

Figure 1: Comparison of NO x projections and ceilings in 2010.

The three major techniques used for the abatement of the nitric oxides are lean NO x traps (LNT), ammonia-or urea-Selective Catalytic Reduction and Hydrocarbons Selective Catalytic Reduction (HC-SCR).

LNT consists basically of an alumina support on which a metal oxide (e.g., Ba) and a noble metal (e.g., Pt) are deposited. By operating in cyclic conditions, NO x are stored in the lean step, whereas NO x are oxidized in the rich step. This technique is well established for mobile sources. NH 3 -SCR is a well established technique, has been mainly used for the elimination of NO x in stationary sources, due to the ability of ammonia to react selectively with NO x forming N 2 , together with the resistance to poisoning and aging of the catalysts used.

NH 3 -SCR Reaction

NH 3 -SCR is based on the reaction of NH 3 with NO to form N 2 and H 2 O:

4 NH 3 + 4 NO + O 2 4 N 2 + 6 H 2 O

(1)

52

Single and Two-Phase Flows on Chemical and Biomedical Engineering, 2012, 52-78

CHAPTER 3

CHAPTER 3

Mesoscopic Simulation of Rarefied Gas Flow in Porous Media

Alexandros N. Kalarakis, Eugene D. Skouras and Vasilis N. Burganos *

Institute of Chemical Engineering and High Temperature Chemical Processes, Foundation for Research and Technology, Hellas, Greece

Abstract: The accurate description of flow in nano-scale pores or channels is very important for the reliable design of materials and processes in the areas of MEMS, mesoporous media, and vacuum technologies. Use of classical flow equations fails in this regime since the continuum assumption is not valid. This is due to the fact that the mean free path is comparable to the characteristic dimensions of the system, and rarefaction effects dominate the process. Such a difficulty arises notably in the intermediate Knudsen number regime (Kn=0.1 to 10), commonly referred to as the “transition” flow regime. To remedy this, slip flow conditions have been adopted in the literature, following the simple first-order approach of the velocity near the walls given by Maxwell, and extended to higher-order treatments. Alternatively, direct deterministic or stochastic atomistic and mesoscopic techniques have been employed for the flow description, which solve the Boltzmann or the Burnett equations and use kinetic theory approaches pertinent to this flow regime. A description of recent advances in simulation techniques, namely, the “continuum” slip approaches, and some direct mesoscopic techniques are presented in this chapter. Illustrative simulation results of permeability and viscosity coefficients in mesoporous media using the DSMC and LB methods are also given, followed by comparisons with classical continuum formulations.

Keywords: Rarefied flow, porous media, transition regime, direct simulation monte carlo, lattice-boltzmann, reconstruction, fractional brownian motion, slip flow, nanoscale pores, knudsen number, mesoscopic methods.

INTRODUCTION

Recent advances in microtechnology and, in particular, in microelectromechanical systems (MEMS) and nano porous media have necessitated the elucidation of flow and transport processes in small dimensions. This is also the case with several other industrial applications, which rely on low-pressure conditions, or

High

Temperature Chemical Processes, Foundation for Research and Technology, Hellas, Greece; E-mail:

*Address

correspondence

to

Vasilis

N.

Burganos:

Institute

of

Chemical

Engineering

and

vbur@iceht.forth.gr

Ricardo Dias, Antonio A. Martins, Rui Lima and Teresa M. Mata (Eds) All rights reserved-© 2012 Bentham Science Publishers

Mesoscopic Simulation of Rarefied Gas

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involve features of small characteristic size, including vacuum processes, high- altitude and space applications, ultrasonic gas flows, membrane distillation, fuel cells, etc. Flows in such systems require special consideration due to the facts that the continuum assumption is not applicable and phenomenological equations cannot be applied safely.

Typically, the distinction among the various flow regimes is based on the value of

the Knudsen number, Kn, which is defined as the ratio of the mean free path, ,

of the fluid molecules to a characteristic length, L

that the continuum limit is attained for Kn values less than 0.001, whereas for 0.001<Kn< 0.1 some slip flow boundary condition is usually employed in continuum descriptions and the flow regime is commonly termed “slip flow” regime. For higher Knudsen numbers the continuity assumption breaks down and the flow can no longer be described by the traditional transport equations (Navier- Stokes) even with the aid of a slip boundary condition at the fluid-solid interface [2]. More specifically, Kn values between 0.1 and 10 correspond to “transition flow”, whereas for Kn values greater than 10 the fluid is considered to be in a “free molecule flow” state (collisionless transport).

[1-5]. It is common ground

Even though it is widely used, such a classification oversimplifies the underlying phenomena during flow and, thus, special attention should be paid to the peculiarities of the various flow regimes and the validity of the continuum approaches, such as the Navier-Stokes equations with or without appropriate slip boundary conditions. According to Gad-el-Hak [6], there are three fundamental conditions that must be satisfied in order for the Navier-Stokes equation to be valid: (i) an underlying Newtonian framework of mechanics, (ii) continuum conditions, i.e., statistical invariance of local intensive field properties (such as velocity and temperature) with the size of the elementary volume, and (iii) local thermodynamic or quasi-equilibrium that permits linear relation between stress and rate of strain. Although the first condition is almost always guaranteed in non- relativistic systems [6, 7], the other two limit the applicability of the continuum approach in rarefied conditions. More specifically, the continuum approach breaks down when the spatial scales of the flows are comparable to the mean distance between molecules, whereas the thermodynamic quasi-equilibrium breaks down when time is not sufficient for equilibrium to be attained, or, equivalently, when

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the molecular time and length scales are not sufficiently small compared to the characteristic macroscopic flow scales.

Therefore, it is essential to define additional parameters in order to classify the flow regimes, as well as the fluid state. Gases are considered dilute when the mean

molecular spacing, , is at least 7 times greater than the mean molecular diameter,

[6]. On the contrary, if the aforementioned ratio is smaller

0

, [8] that is,

 ~ 7

0

than ~7, the gas is considered as dense. Alternatively, the ratio of a macroscopic

,

can be used to bound the continuum approach. More specifically, in order for the molecular chaos to be ensured and the molecular fluctuations to be statistically insignificant, this ratio has to be greater than 100, which means that at least 10 6 particles reside within the elementary fluid volume. The various flow regimes and the corresponding governing equations are summarized in Fig. 1 (see also [1]).

characteristic flow dimension scale, L , to the gas molecule distance, , that is,

L

Navier-Stokes Equation

Euler

No-slip

Slip

Burnett

Equation

 Boltzmann Equation 

Continuum Flow Slip Flow Transition Flow Free-molecule Flow Kn 10 -3 10 -2 10 -1
Continuum Flow
Slip Flow
Transition Flow
Free-molecule
Flow
Kn
10 -3
10 -2
10 -1
10 0
10 +1

Figure 1: Flow regimes and governing equations.

In the context of this work a description of recent advances in simulation techniques, namely, the “continuum” slip approaches [1, 9], and direct mesoscopic techniques, such as the Direct Simulation Monte Carlo (DSMC) method [8, 10-12], the Information Preservation (IP) method [13-16], and the Lattice Bolzmann (LB) method [17, 18], are presented. Illustrative simulation results of permeability and viscosity coefficients in mesoporous media using the

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79

CHAPTER 4

CHAPTER 4

Mixing Through Half a Century of Chemical Engineering

Ricardo J. Santos, Madalena M. Dias and José Carlos B. Lopes *

Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Química, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto, Portugal

Abstract: The first mixing studies on chemical reactor engineering date from approximately fifty years ago. There are several reviews on mixing that are generally focused on a specific topic, such as chaotic mixing. This chapter presents an overall picture of the evolution on mixing science and its impact on chemical reactor engineering. The works reviewed in this chapter are single-phase flows although some of the concepts presented in this chapter are also applied to multiphase reactors.

Keywords: Mixing, micromixing, macromixing, residence time distribution, micromixing test reaction, chaotic mixing, turbulent mixing, micromixing models, lamellar model, CFD.

INTRODUCTION

This chapter reviews mixing over the last fifty years of chemical engineering and it is an addition to several short reviews on this subject that can be found among the lectures and papers of some of the most prominent researchers in this field [1- 5]. A more complete review can be found in [6].

Up to the early 50s the literature published on mixing was scarce [1]. The turning point occurred in 1952 when Danckwerts made a first approach to non-ideal reactors by introducing the concept of Residence Time Distribution [7], RTD, and defining two measures for fluid non-homogeneities [8]. In addition to the measurement of mixing, either by tracer or chemical reaction, some approaches to model the mixing mechanism have been tried, and in this review, the proposed models will be separated into phenomenological models that do not take into account the fluid mechanics of the process, and mechanistic models [5].

*Address correspondence to José Carlos B. Lopes: Laboratory of Separation and Reaction Engineering, Departamento de Engenharia Química, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, 4200-465 Porto, Portugal; E-mail: lopes@fe.up.pt

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The evolution of computational resources has also allowed some model free simulations of mixing [9, 10] by numeric resolution of the equations that govern the flow and mass transfer. The huge computational resources required for model free simulations of mixing most often requires the introduction of some degree of modelling of the flow field and for mass transfer mechanisms, in the resolution of real and complex problems. This type of approach to mixing is nowadays very common and has been encouraged by the wide spread of commercial Computational Fluid Dynamics, CFD, codes to solve the governing equations of flow and mass transfer. The last sections of this chapter are dedicated to the review of mixing and flow field simulation by CFD techniques.

Residence Time Distribution

The first approach to the mixing problem was the analysis of the different periods of residence of clumps of fluid, or individual fluid elements, inside a vessel. The heterogeneity of the reactor composition, regarding the age of fluid elements, at a macroscopic scale is classified as macromixing. The macroscale heterogeneities are assessed by the Residence Time Distribution, RTD [7], which accounts for the presence of backmixing, shortcuts and dead zones inside the vessel. The RTD, E t , where t is the residence time or age, can be obtained from a step tracer experiment, from the fraction of tracer flux in the outflow, F t [7],

tracer flux in the outflow, F  t   [7], E    t
tracer flux in the outflow, F  t   [7], E    t
tracer flux in the outflow, F  t   [7], E    t

E

t
t

dF t   d t 
dF t
d t

(1)

Another important function is the distribution of ages of material in the system, I t , which can de obtained from [7],

I  t   , which can de obtained from [7], q It  
q It     1  Ft    V
q
It
 
1
Ft

V

(2)

where q is the inlet flow rate and V the reactor volume.

The RTD can be applied to the design of steady-state reactors with first order reactions [7]. For reactions of other orders, two reactors with the same RTD can be associated to different conversions depending on factors such as the earliness

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of mixing. A simple example where the same RTD yields different final conversions, is the case of a plug flow reactor, PFR, in series with a continuous stirred tank reactor, CSTR, where alternating the order of the reactors keeps the RTD constant but changes the final conversion of the system [11].

The RTD can be used for the prediction of the reactor yield for a state of complete segregation, which assumes that each clump of fluid at the inlet with the same life expectancy is a batch reactor completely segregated from the other clumps and that mixing of clumps of different ages occurs only at the outlet. In 1959 Zwietering [11] introduced the concept of maximum mixedness, which assumes that mixing occurs as soon as possible. The model of Zwietering consisted of a PFR with: a common inlet and multiple outlets for the case of complete segregation (see Fig. 1a); and multiple entrances and a common outlet for the case of maximum mixedness (see Fig. 1b). For the same RTD the maximum mixedness and complete segregation models establish the upper and lower conversion bounds.

m odels establish the upper and lower conversion bounds. Figure 1: Scheme proposed by Zwietering (1959)

Figure 1: Scheme proposed by Zwietering (1959) for a) complete segregation, b) maximum mixedness.

In 1967 Weinstein and Adler [12] introduced a mixing parameter that consists on the division of the reactor into the two situations described by Zwietering [11]:

fluid with lower residence times is described by the complete segregation model; and fluid of higher residence times is described by the maximum mixedness model. Weinstein and Adler [12] used two models to divide the fluid according to its different life expectancies, one with consecutive reactors and the other with parallel reactors.

Nowadays the RTD is the most common approach to model the non-idealities of chemical reactors as can be seen from the most popular reference books of chemical reactors courses. The RTD is also one of the tools for mixing studies in chemical reactors, as can be seen from a number of recent papers on topics such

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CHAPTER 5

CHAPTER 5

Application of the Probability Density Function Method to Turbulent Mixing with Chemical Reaction

Andrei Chorny *

A.V. Luikov Heat and Mass Transfer Institute, 15 P.Brovka Str, Minsk, 220072, Belarus

Abstract: In studies of a turbulent flow with mixing-sensitive chemical reactions, the equations for the PDF of scalars (temperature and mixture component concentrations) are applied in combination with the conventional turbulence models that contain the equations for statistical moments. The PDF method advantage is an accurate representation of the chemistry influence in model equations. However, to calculate correlations responsible for an averaged chemical reaction rate, one needs a more thorough description of micromixing. As micromixing is governed by the small-scale flow structure, the latter can be considered statistically homogeneous. So, the well-developed homogeneous turbulence theory is used for closing the micromixing models. Just the adequate description of micromixing connected not only with the successful modeling of the chemistry influence, but first with a reasonable analysis of the entire mixing process, remains a stumbling block for the PDF method. This problem has received particular attention in the present work where the problem on mixing with chemical reacting in the homogeneous turbulent flow is stated by means of both the method of statistical moments for turbulence parameters and the mixture fraction PDF method for closing unknown correlations responsible for chemical reacting. Several known micromixing models (LSME/IEM, Langevin, multi-zone PDF) applicable in the PDF transfer equation are compared to explain their influence on an averaged reaction rate to be calculated.

Keywords: Turbulent flow, mixing-sensitive chemical reaction, micromixing, statistical moment, probability density function, reynolds number, damköhler number, mixture fraction, progress variable.

To my parents and teachers

INTRODUCTION

To progress in new technological processes and engineering facilities one needs a more detailed description of the turbulent flow properties with regard not only to averaged values of velocity, temperature or concentration, but also to fluctuation

*Address correspondence to Andrei Chorny: A.V. Luikov Heat and Mass Transfer Institute, 15 P.Brovka Str, Minsk, 220072, Belarus; E-mail: anchor@hmti.ac.by

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characteristics of considered parameters. Problems of assembling process flow

diagrams for operation of different heat/mass transfer apparatus are the examples

of

technical gaps imposing heavy demands on turbulent transfer theory. Demands

to

enhance more complete combustion of fuel, to decrease an amount of pollutants

and also possibilities to use alternative fuel resources generate a need for combustion optimization in engine combustion chambers, furnaces, power plants, and chemical reactors, and this specifies their energy and ecological properties. In environmental protection problems it is important to correctly forecast the turbulent flow behavior with objectives to evaluate consequences of natural and artificial pollutions of air and water basins, as well as those of smog formation due to the activity of industrial enterprises.

The problems mentioned above are being solved by obtaining and collecting detailed data on occurring physical phenomena. In doing so, the first estimation of the processes of fluid-and thermodynamics is usually made by mathematical modeling procedures.

Turbulent transfer and mixing studies are based on extensive experimental experience and theoretical approaches invoking a broad spectrum of mathematical

apparatus-from simple algebraic relations for averaged turbulent flow parameters

to probability methods. In the context of the concept reflecting the modern state-

of-art-of this area of knowledge the methods and notions of classical turbulence theory [1] are combined with the ideas of statistical fluid mechanics and computational mathematics [2-4].

A mathematical description of turbulent reacting flows starts from the equations of

continuity, Navier-Stokes, energy conservation and conservation of mixture components, as well as from thermodynamic and kinematic relations. Solving such a system with appropriate boundary conditions yields total information on all space- time distributions of velocity, pressure, temperature, density, and chemical composition. Yet practically, this is difficult to realize because of a wide range of turbulence length and time scales. Chemical reaction determines scales associated with the kinetics of elementary reactions (their spatial scale is usually less than the Kolmogorov length scale). This circumstance imposes additional limits on a

computational grid resolution. Up to now, developing in connection with computer

Application of the Probability Density

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technology advances, direct numerical simulation (DNS) [5] and large eddy

simulation (LES) [6] of complex turbulent flows cannot be used in full measure first

of all for chemical engineering problems [3, 4]. The methods mentioned here find

use mainly with research objectives for simple geometrical flow configurations at

moderate Reynolds number Re. So, the statistical methods are under development including three main aspects of modeling: chemical kinetics, mutual influence of flow dynamics and chemical processes, and also directly turbulence [4].

A necessity to model chemical kinetics is caused by a scarcity of CPU time. An

account of a detailed mechanism of reactions is justified for chemical systems with a small number of reactants. Otherwise, assumptions should be considered which allow simplifying the description of such systems: a local chemical equilibrium assumption should be introduced for fast reactions; a state of a reacting medium should be characterized using special parameters-mixture fraction, Shvab-Zeldovich variables, progress variable, etc. [3].

Of late, the mathematical apparatus of turbulence theory has been developed to such a level, at which it is in principle possible to state and solve practically important turbulent mixing problems with the use of the equations of fluid-and thermodynamics [2-4]. In this situation, dynamic parameters (velocity, pressure, density, temperature, concentration, etc.) are regarded as random space and time functions. Therefore, turbulence studies use statistical characteristics of random fluid-and thermodynamic fields. Depending on the parameters chosen, different approaches for studying turbulent transfer [7] are known and are cited below, since the completeness of a statistical description of random fields diminishes:

functional approach using a probability functional of a random field [1];

approach based on a finite-dimensional probability density function (PDF) [3, 4, 8, 9];

approach considering energy spectra as a function of wave number or frequency [1, 2];

correlation approach dealing with the simplest characteristics of a random field-one-point correlation functions and statistical moments [2-4, 7].

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CHAPTER 6

CHAPTER 6

Activated Sludge Models Coupled to CFD Simulations

Pereira J.P., Karpinska A., Gomes P.J., Martins A.A., Dias M.M., Lopes J.C.B. and Santos R.J. *

LSRE-Laboratory of Separation and Reaction Engineering, Faculdade de Engenharia da Universidade do Porto, Portugal

Abstract: Wastewater treatment modelling combining hydrodynamics, mass transfer and kinetic issues remains one of the major goals of chemical engineering. The reactor design is frequently based on Activated Sludge Models (ASM) that describe the biological processes in an Activated Sludge (AS) process. The ASM are generally implemented on ideal models of chemical reactors that do not account for the actual hydrodynamics of the reactor. Nowadays, it is possible to obtain hydrodynamic information of an AS tank from computational fluid dynamic (CFD) simulations that provide information about the mass transfer in the flow field of the AS tank and enable determining the residence time distribution (RTD). This chapter focuses on the use of CFD data coupled to the state-of-the-art ASM1, and resumes the work developed by many researchers on this issue. The influence of the RTD on the results of the simulations using ASM1, is analyzed from the simulations of the ASM1 using various reactor models. A procedure is proposed for the coupling of the CFD simulations information with the ASM1 biological model.

Keywords: Activated sludge, oxidation ditch, macromixing, residence time distribution, activated sludge models, CFD, large eddy simulation, averaged reynolds navier-stokes equations, turbulence models, compartmental approach.

INTRODUCTION

One of the major challenges in the wastewater treatment industry is to assure that the treatment process meets the outflow quality requirements, while both investment and operating costs are kept as low as possible [1]. Although the design of wastewater treatment plants (WWTP) is a key step to assure the goals of the process, the design is usually based on general guidelines and designers’ experience. The wastewater treatment modelling combining hydrodynamics, mass transfer and the biochemical reactions kinetics remains one of the major goals of chemical engineering [2, 3].

*Address correspondence to Santos, R.J.: LSRE-Laboratory of Separation and Reaction Engineering, Faculdade de Engenharia da Universidade do Porto, Portugal; E-mail: rsantos@fe.up.pt

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The biological reactions that remove organic pollutants from the wastewater are performed in an aerated reactor that as suspended flocks of active biomass that use the organic matter in the wastewater for metabolic activities and cellular growth. The biomass flocks suspended in the water in the aerated reactor form a sludge that is called the mixed liquor. The biomass flocks are separated from the water in a settler where the settled portion forms a concentrated sludge that is recirculated into the aerated reactor. This biological process for wastewater treatment is called Activated Sludge (AS) process. In many WWTPs the AS process is the step where the non-settable pollutants are removed. The AS processes have many implementations, a particular one is the oxidation ditch; a scheme of an oxidation ditch is shown in Fig. 1. The tank with two channels in Fig. 1 is the AS biological reactor where the mixed liquor is circulated and aerated, the circular tank is the settler.

This chapter reviews the implementation of the Activated Sludge Models (ASM) on chemical reactor models and assesses the effect of hydrodynamic on the results of the AS processes simulation using the case study of an oxidation ditch. A procedure is proposed for the assessment of the hydrodynamics in AS processes, based on Computational Fluid Dynamics Simulations (CFD) using the same case study: the oxidation ditch. A procedure to couple the actual AS process hydrodynamics into the simulation of the ASM is proposed and the influence of the reactor model in the ASM simulation results is assessed.

of the reactor model in the ASM simulation results is assessed. Figure 1: Scheme of an

Figure 1: Scheme of an AS process: the oxidation ditch.

Activated Sludge Models Coupled to CFD

BIOLOGICAL MODEL

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The removal of biodegradable organics by microorganisms from wastewaters is usually performed by activated sludge (AS) processes in aerated reactors through complex physical, biological and chemical interactions between the process variables. The AS models have become more complex over the years; several mechanistic mathematical models describing the biological processes have been introduced. Mathematical modelling is considered to be a very important tool in AS processes since the lab-scale tests are quite time consuming: for example the test of each operational condition requires the lab reactor to be run for several days. The International Association on Water Research and Control (IAWPRC) established a task group on activated sludge models that introduced the Activated Sludge Model No. 1 (ASM1) [4].

The ASM1 soon became the most widely used and accepted model of the AS process. The generalized usage of the ASM1 is due to its structure that is based on a matrix model that connects all the components and rate expressions, based on growth and substrate utilization. Furthermore, another important feature of this model is that chemical oxygen demand (COD) is used as a common measure of organic substrate and biomass allowing a total COD balance [5]. The fundamental processes assumed by the model are the growth and decay of biomass, the ammonification of organic nitrogen, and the hydrolysis of particulate organics. The ASM1 models consider twelve components of an AS process that are briefly described in Table 1; these twelve components are involved in eight kinetic processes that are also considered in the ASM1 and are summarized in Table 2. Among the ASM1 components is the biomass that is divided into autotrophic, heterotrophic, and inert fractions. The heterotrophic biomass growth is based on the consumption of both soluble biodegradable substrate and oxygen, in the aerobic process, or merely based on nitrate in the anoxic process. The autotrophic biomass consumes ammonium and oxygen, generating nitrate during the growth. Both biomasses decay into inert biomass, particulate biodegradable substrate, and particulate nitrogen. With the exception of the inert biomass, both particulate fractions are hydrolyzed into soluble biodegradable substrate and soluble biodegradable organic nitrogen, respectively. The soluble biodegradable organic

174 Single and Two-Phase Flows on Chemical and Biomedical Engineering, 2012, 174-195

CHAPTER 7

CHAPTER 7

Using CFD to Estimate External Mass Transfer Coefficients and Intra-Particle Diffusional Effects on the Supercritical Hydrogenation of Sunflower Oil

A. Guardo 1,* , E. Ramírez 2 , M.A. Larrayoz 3 and F. Recasens 3

1 Fluid Mechanics Department, Universitat Politècnica de Catalunya, Av. Diagonal 647, ETSEIB, 08028, Barcelona, Spain; 2 Chemical Engineering Department, Faculty of Chemistry, Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, Spain and 3 Chemical Engineering Department, Universitat Politècnica de Catalunya, Av. Diagonal 647, ETSEIB, 08028, Barcelona, Spain

Abstract: Hydrogenation of vegetable oils is an important process in the food industry because of its widespread application to produce margarines, shortenings, and other food components. Supercritical technology has proven to be a reliable alternative to conventional hydrogenation process because not only the trans isomer levels can be reduced, but also offers a clean, economic and environmental friendly process. Computational Fluid Dynamics (CFD) modeling applied to the supercritical hydrogenation reaction can be useful in visualizing and understanding the mass transfer phenomena involved. CFD is applied to the study of the catalytic hydrogenation of sunflower oil in the presence of a supercritical solvent. A mix of sunflower oil, hydrogen and supercritical propane (used as a solvent) is the flowing fluid. Their transport properties at high pressure are incorporated within a CFD commercial code in order to estimate them online within the simulation process. A 2D CFD model of a single Pd-based catalyst pellet is presented. Intra-particle and surface concentration profiles and surface mass fluxes for all species present in the mixture (oil triglycerides and hydrogen) are obtained and compared against experimental results. Different temperatures, flow velocities and particle sizes are studied and external and internal mass transfer phenomena are analyzed. External mass transfer coefficients for hydrogen and oil triglycerides are obtained and a correlation for estimating them is presented.

Keywords: Computational fluid dynamics, high pressure, supercritical fluids, hydrogenation, single phase flow, packed bed reactor, vegetable oils, mass transfer, trans fatty acids, food industry.

INTRODUCTION

The hydrogenation of edible oils is an important process in the fat industry

*Address correspondence to A. Guardo: Fluid Mechanics Department, Universitat Politècnica de Catalunya, Av. Diagonal 647, ETSEIB, 08028, Barcelona, Spain; E-mail: alfredo.guardo-zabaleta@upc.edu

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because of its wide applications to produce margarine, shortenings and frying oils. The general purpose of this process is to increase the melting point and oxidation point of the liquid oil [1]. The quality and physical properties of the final product during hydrogenation are greatly affected by the number of double bonds present in the oil, i.e., the iodine value (IV) and the cis-trans C18:1 isomers [2].

The industrial hydrogenation process is typically carried out in a three-phase dead-end reactor operating at 383-443 K and 0.1-0.5 MPa with a nickel-base catalyst. In this process, the low reaction rates and the increase of the trans C18:1 content (about 40 wt %) by isomerisation are consequences of the low solubility of H 2 in the oil and the high mass transfer resistance for the hydrogen in the liquid phase [3].

Trans isomers not only change the physical and chemical properties of hydrogenated fats but were also found to be responsible for an increased risk of cardiovascular and heart diseases [4-7]. Nutritionally, these isomers formed during hydrogenation are regarded like saturated fatty acids.

Apprehension and public awareness have risen regarding the potential health hazards of trans fatty acids intake in the human diet. United States Food and Drug Administration (FDA) issued in 2003 a regulation requiring manufacturers to list trans fat, on the Nutrition Facts panel of foods and some dietary supplements. In the same year, Denmark became the first country to set an upper limit on the percentage of industrially produced trans fat in foods, limiting trans fats from sources other than meats and dairy products to a maximum of 2% of total fat in each food item. In 2005, Canada became the first country to regulate the mandatory labelling of trans fats on prepackaged foods. In 2006, the United States introduced the mandatory declaration of trans fats in foods containing 0.5 grams or more per serving.

In view of the Danish legislation, the European Food Safety Authority (EFSA) was asked by the European Commission in 2004 to provide an opinion on the presence of trans fatty acids in food and their effect on human health. The provision of nutrition labelling is voluntary within the European Union. When it is provided, it has to follow a prescribed format which does not include trans fatty acids, unless the manufacturer voluntarily decides to provide this information for

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consumers. Few products do provide information on trans fatty acids, and they are not usually included in any form within the nutrition information panel. The European Commission is due to publish proposals for a review of the nutrition labelling directive, which provides an opportunity to address this.

As a consequence of the aforementioned facts, food industry tries to eliminate trans-fatty acids in bakery food formulas using palm and canola oils. However, these oils increase the saturated fatty acid content. Oil blends allow suppliers to take plastic fats and blend them with oils to create free trans fat shortenings and margarines with an appropriate plasticity. However, the functionality and melting profiles of these oils prohibits their uses in certain applications.

Formation of the high-melting unsaturated fats or isomerisation accompanies hydrogenation and appears to be in proportion to the selectivity of the reaction. Therefore, compromises must be made between selectivity and isomer formation when determining the best hydrogenation conditions for the various basestocks. Control of the operating variables that affect the hydrogenation of fats and oils is necessary to produce the desired product functionality.

Supercritical fluid technology is becoming important in the lipid and food industry in a variety of fields. So far the emphasis, however, has been on extraction processes [8]. Reaction and catalytic applications lag behind other processes [9, 10]. In general, the benefits of SCF in heterogeneous catalysis have been emphasized in certain isomerisation reactions involving coke deposition and for enhancing intraparticle diffusion [11-13]. In catalytic reactions, hydrogenation stands among the important reactions in petroleum processes and in the food and fine chemical industries [3].

In contrast to the conventional process, the continuous processes using Pd as catalyst and supercritical fluids (propane or CO 2 ) as solvent, introduced in the 1990s by Tacke et al. [14-17] and Härröd et al. [18-23], showed that the reaction is extremely fast and the formation of trans C18:1 isomers is reduced. Later, King et al. [24], using SC carbon dioxide on supported Ni in batch found that the reaction conditions had a strong influence on the characteristics of the final product; Ramírez et al. [25] summarized the data of several authors regarding hydrogenation rates.

196 Single and Two-Phase Flows on Chemical and Biomedical Engineering, 2012, 196-232

CHAPTER 8

CHAPTER 8

Mass Transfer Around a Single Soluble Solid with Different Shapes Buried in a Packed Bed and Exposed to Fluid Flow

J.M.P.Q. Delgado *

LFC-Laboratório de Física das Construções, Departamento de Engenharia Civil, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, s/n, 4200-465 Porto, Portugal

Abstract: The present work describes the mass transfer process between a moving fluid and a soluble solid mass (a sphere, a cylinder or a plane surface aligned with the flow, a cylinder in cross-flow, a prolate spheroid and a oblate spheroid) buried in a packed bed of small inert particles with uniform voidage. Numerical solutions of the partial differential equations describing solute mass conservation were undertaken (for solute transport by both advection and diffusion) to obtain the concentration field in the vicinity of the soluble surface and the mass transfer flux was integrated to give the Sherwood number as a function of the relevant parameters (e.g., Peclet number, Schmidt number, aspect ratio of the soluble mass). Mathematical expressions are proposed that describe accurately the dependencies found. The solutions of these problems are useful in the analysis of a variety of physical situations, as in the analytical models of continuous injection of solute at a point source, in a uniform stream, to estimate the distance from the “contaminant source” beyond which the levels of contaminant are expected to fall below some safe limit.

Keywords: Concentration profiles, numerical simulation, diffusion, dispersion, peclet number, Schmidt number, fluid flow, flat slab, cylinder, sphere, cylinder in cross flow, prolate spheroid, oblate spheroid.

INTRODUCTION

There are several situations of practical interest, both in nature and in man made processes, in which there is fluid flow through a bed of inert particles, packed around a solid mass that contacts with the moving fluid. Examples may be found in diverse fields, such as dilute catalyst fixed bed reactors, fluidised bed combustion, ore leaching and water contamination by buried waste. In such

*Address correspondence to J.M.P.Q. Delgado: LFC-Laboratório de Física das Construções, Departamento de Engenharia Civil, Faculdade de Engenharia da Universidade do Porto, Rua Dr. Roberto Frias, s/n, 4200-465 Porto, Portugal; E-mail: jdelgado@fe.up.pt

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processes there is an interplay between diffusion, convection and dispersion and a detailed systematic study of the problem has been given by Coelho and Guedes de Carvalho [1, 2] for transfer from buried flat surfaces and for transfer from buried spheres. Both these references present accurate solutions for certain limiting situations, namely those of low and high fluid velocity (more precisely, low and high Peclet numbers).

When the mass transfer process occur in a porous media with a fluid flowing around the soluble particle, and at low fluid velocities (as typically observed in underground flow), the assumption of thin boundary layer is not legitimate, and the theoretical analysis developed by Coelho and Guedes de Carvalho [1] is not applicable. Therefore, it is necessary to employ numerical methods for a correct analysis of the mass transfer process in more general situations.

Flow around a buried sphere is an important model situation in many processes and in a recent work Guedes de Carvalho et al. [3] treated the problem numerically, so as to cover the entire range of values of Peclet and Schmidt numbers.

Flow along buried cylindrical surfaces and flat surfaces are also important model situations, and were investigated theoretically and numerically by Alves et al. [4], yielding results for a wide range of values of Peclet number, aspect ratio of soluble solid mass and Schmidt number.

Over the last years, our focus has been driven preferentially to the analysis of the mass transfer of particles with spherical geometry. This work is a contribution for the study of mass transfer of soluble particles with different geometries buried in inert particles with smaller diameter. Additionally, a simple approximate method is presented to obtain concentration contours plots for solute distribution around and downstream of the buried surfaces (with different geometries).

CASE STUDIES

The following sections present a detailed description of the mass transfer and dispersion process around a soluble solid particle with different shapes (sphere, cylinder or a plane surface aligned with the flow, cylinder in cross-flow, prolate spheroid and a oblate spheroid) buried in a packed bed of smaller inert particles with uniform voidage, with a moving fluid with constant interstitial velocity.

198 STP Flows on Chemical and Biomedical Engineering

J.M.P.Q. Delgado

Mass Transfer and Concentration Profiles from a Soluble Flat Slab

Fig. 1 sketches a section through a packed bed along which liquid is flowing, close to a flat wall, part of which (0zL) is soluble. Liquid flow is assumed steady, with uniform average interstitial velocity u. If the concentration of solute in the liquid fed to the bed is c 0 and the solubility of the solid wall is c*, a mass transfer boundary layer will develop, across which the solute concentration drops from c=c*, at y=0, to cc 0 for large y.

from c = c *, at y =0, to c  c 0 for large y

Figure 1: Flow through packed bed near soluble flat surface.

If we restrict the analysis to those situations for which the mass transfer boundary layer extends over several particle diameters and if a small control volume is considered, inside this boundary layer, with side lengths z, y and unity, a steady state material balance on the solute leads to

uD 

m



zy

2

2

ccc

'

D

'

m

2

z

2

(1)

Single and Two-Phase Flows on Chemical and Biomedical Engineering, 2012, 233-265

233

CHAPTER 9

CHAPTER 9

Advances on Viscoelastic Fluid Flow Simulation

Jovani L. Favero 1 , Argimiro R. Secchi 1,* , Nilo S.M. Cardozo 2 and Hrvoje Jasak 3

1 PEQ/COPPE-Programa de Engenharia Química, Universidade Federal do Rio de Janeiro, CT, Rio de Janeiro, RJ, Brazil; 2 Departamento de Engenharia Química, Universidade Federal do Rio Grande do Sul, Porto Alegre, RS, Brazil and 3 FSB/Wikki-Faculty of Mechanical Engineering and Naval Architecture, University of Zagreb, Croatia and Wikki Ltd, London, United Kingdom

Abstract: The increasing necessity for use of synthetic polymer products, such as for production of packaging, parts of appliances, electronics, cars, biomaterials for medical applications, etc., has led to the polymer industry to seek reduction of waste and increase product quality and productivity. Consequently, a better understanding of how the rheological properties of polymers affect their processing and final product quality is of great importance. In order to obtain faster results with less cost, the studies of modeling and simulation of polymer processing are increasing every day. This chapter aims to describe new tools for CFD simulations of viscoelastic fluids, implemented in the OpenFOAM CFD package due to advantages offered by this software, such as the possibility to use multigrid techniques and data processing parallelization, besides being a free software and open source. The constitutive models of Maxwell, UCM, Oldroyd-B, White-Metzner, Giesekus, Leonov, FENE-P, FENE-CR, linear and exponential PTT, Pom-Pom, XPP and DCPP were included in the general multimode form. In order to validate the developed solver, comparisons with numerical and experimental results from literature were carried out. The results were satisfactory giving credibility to the implemented solver and ensure the availability of a powerful tool for the study of viscoelastic fluids to be used both in academia and in industry. An extension of this tool, used for analysis of free-surface viscoelastic fluid flows using the VOF methodology, is also presented. The die swell experiment, a classical flow phenomenon used in the rheology literature to present the concept of viscoelastic effects, was also simulated. The results obtained using Giesekus model showed the great potential of the developed formulation, once all phenomena observed experimentally were reproduced in the simulations.

Keywords: Viscoelastic fluids, free surface flow, two-phase flow, finite volumes, multimode simulation, die swell simulation, differential constitutive equations, high weissenberg numbers, VOF, CFD, DEVSS, OpenFOAM TM .

*Address correspondence to Argimiro R. Secchi: PEQ/COPPE-Programa de Engenharia Química, Universidade Federal do Rio de Janeiro, CT, Rio de Janeiro, RJ, Brazil; E-mail: arge@peq.coppe.ufrj.br

Ricardo Dias, Antonio A. Martins, Rui Lima and Teresa M. Mata (Eds) All rights reserved-© 2012 Bentham Science Publishers

234 STP Flows on Chemical and Biomedical Engineering

INTRODUCTION

Favero et al.

Synthetic polymer products are of great importance in several industrial sectors, such as for production of packaging, parts of appliances, electronics, cars, biomaterials for medical applications and food processing industries. Due to the increasing demand for this kind of material, reduction of waste and increase of quality and productivity have become key issues in polymer industry. Processing operations involving viscoelastic melts, solutions or suspensions are important steps in the definition of the characteristics and quality of the finished products. In this sense, modeling and simulation of processing operations appears as a fundamental tool, leading to better understanding of how the rheological properties of polymers affect their processability and final product quality, and reducing time and costs related to the development of processes and products.

The rheological response of viscoelastic fluids is quite complex, including combination of non-linear viscous and elastic effects, such as strain rate dependent viscosity, presence of normal stress differences in shear flows, relaxation phenomena, and memory effects, including die swell [1, 2]. In addition to the basic mathematical and computational difficulties associated with the solution of the system of equations resulting from mass, momentum and energy conservation laws, the analysis of viscoelastic flows requires dealing with an additional set of variables and equations related to the constitutive equation used to describe the rheological behavior of the viscoelastic fluid [3].

The first constitutive equation developed to describe viscoelasticity was the Maxwell model [4]. This model is linear and, consequently, do not pose major difficulties for the numerical solution of the flow problem. However, like all linear viscoelastic fluid models (LVF), it is valid only for small deformation rates. To get a better representation of real viscoelastic fluids at higher deformation rates more sophisticated and complex non-linear viscoelastic models should be used. In this class we may mention models derived from the kinetic theory (such as UCM and Oldroyd-B [5], Giesekus [6], White-Metzner and Leonov [1, 7], FENE-P [8], and FENE-CR [9]), from network theory of concentrated solutions and melts [10] (linear and exponential Phan-Thien-Tanner-LPTT and EPTT), and from the reptation theory [11, 12] (Pom-Pom, XPP, and DCPP models). A more complete

Advances on Viscoelastic Fluid Flow

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list of models for viscoelastic fluid and some detailed comparisons among them can be found in [1, 2, 7]. Additionally, the multimode versions of these models provide better agreement with experimental data by using a discrete spectrum of relaxation time instead of a single relaxation time. The improvement in predictive ability resulting from the use of multiple modes is generally accompanied by a computational cost due to the increase of the problem size, with six new variables for each additional mode [13], in case of 3D simulations.

An important subject that is receiving a special attention, mainly in the last two

decades, is the use of these viscoelastic models to simulate free surface flow. It is particularly useful for industries that work with processes as extrusion and injection molding of plastics, metallic leagues or the complex fluids used in food industry, where the final quality of their products depends strongly on how much

is known about the fluid rheology and its relation with the optimal processing

conditions [14]. The modeling of free surface flow presents the same bases of internal flows plus an appropriate methodology for treatment of free surface motion, such as the MAC (Marker-and-Cell) [15] and VOF (Volume-of-Fluid) [16]. An overview of literature works about viscoelastic free surface simulation can be found in [17]. Most of works treating viscoelastic fluid flow with free surface use finite element method to solve simplified cases.

A relevant aspect regarding the analysis of viscoelastic flows is the development of

softwares specifically designed for this purpose. Despite the extensive literature on

viscoelastic behavior modeling and viscoelastic flow simulation, the commercial packages meant to be applied to analysis of polymeric flows and polymer processing operations, such as extrusion and injection molding, are actually limited to the description of purely viscous non-Newtonian phenomena. Development and use of softwares with viscoelastic flow analysis capability is still carried out almost exclusively in academic environment, for specific applications.

According to this scenario the insertion of a viscoelastic fluid flow solver in a widely recognized CFD (Computational Fluid Dynamics) package is a relevant matter, since it would bring to viscoelastic fluid flow analysis field the main features of a good CFD package, which include ability of dealing with complex geometries, unstructured and non-orthogonal meshes, moving meshes, large

266 Single and Two-Phase Flows on Chemical and Biomedical Engineering, 2012, 266-291

CHAPTER 10

CHAPTER 10

Tree-Shaped

Theory Perspective

Flow

António F. Miguel *

Structures

Viewed

from

the

Constructal

Department of Physics and Geophysics Center CGE, University of Évora, Rua Romão Ramalho 59, 7000-671 Évora, Portugal

Abstract: The generation of flow configuration (design, shape, structure, patterns, rhythms) is a phenomenon that occurs across the board, in animate and inanimate flow systems. Scientists have struggled to understand the origins of this phenomenon. Among the configurations, tree-shaped structures dominate the design of natural and man-made flow systems. Why are they so important? Is there a physics principle from which their configuration can be deduced?

Constructal theory, conceived by Adrian Bejan, is the view that the generation of configuration in nature is a universal phenomenon, which is covered by a law of physics-the constructal law. This

chapter addresses the generation of tree-shaped design in the light of constructal theory. First, we briefly review the constructal theory that is applicable to animate and inanimate flow systems. Next, we review the studies that are focused on the constructal view of tree-shaped flow structures. The constructal theory presented in this chapter introduces a new paradigm that is universally applicable in nature, engineering and social sciences.

Keywords: Constructal theory, design in nature, topology optimization, lungs, tree networks, dendritic, flow geometry, constructal design, Murray law, tributaries streams, rivers basins, oscillatory flow.

TREE-SHAPED FLOW STRUCTURES

The study of tree-shaped flow structures dates back to a long time ago. Galen, for example, who lived in the second century A.D. and spent part of his lifetime in observation of the human body and its functioning, described the arteries as "trunks divided into many branches and twigs" that nourished the body [1]. He also wrote that the lung configuration “has all the properties which make for easy

*Address correspondence to António F. Miguel: Department of Physics and Geophysics Center CGE, University of Évora, Rua Romão Ramalho 59, 7000-671 Évora, Portugal; E-mail: afm@uevora.pt

Ricardo Dias, Antonio A. Martins, Rui Lima and Teresa M. Mata (Eds) All rights reserved-© 2012 Bentham Science Publishers

Tree-Shaped Flow Structures Viewed

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267

evacuation" [1]. In the 15th century, Giacomo Berengario da Capri described the circulatory system as "a tree of veins" and Leonardo da Vinci drawn images of the anatomy of the lungs based on dissect human corpses [2, 3]. Leonard was also convinced that, as the blood in the human body, water also traverses the earth in channels and veins, branching out in all directions to vitalize and sustain the earth and its creatures.

In 1808-1809 Thomas Young attempted to estimate the resistance of a tree-shaped flow system-the arterial system. According to his “The Croonian Lecture on the Functions of the Heart and Arteries” [4] he concluded that in order to obtain the resistance the dimension of the system and velocity is required. Therefore, Young assumed a symmetrical dichotomous system and presented a geometric ratio between the diameters of daughter and parent vessels of 1.26 (~2 1/3 ). However, he does not explain why he chose this ratio if empirical or theoretical. In 1917, H. R. Hess [5] attempted to establish the ratio of 1.26 based on theoretical arguments. Few years later, C.D. Murray [6] derived based on theoretical arguments the relationship between the diameters of daughter and parent vessels for asymmetrical and symmetrical branching systems. Murray obtained this relationship using biological considerations. According to him, vascular systems subjected to natural selection, must have an arrangement such that in every segment of vessel, flow is attained with the least possible energy. Murray assumed that there are two energy conditions that contribute to the total cost of maintaining blood flow: the energy required to overcome viscous drag in a fluid obeying Hagen-Poiseuille’s law, and the energy metabolically required to maintain the volume of blood and vessel tissue involved in the flow. Therefore, the larger the diameter the smaller the power required, but also the larger is the power required for metabolic maintenance of the blood and vessel wall tissue. According to Murray, a compromise must be established between the two factors to minimize the total power. Total power as a function of diameter of vessel is minimized by the value of diameter where the derivative of total power divided by the derivative of the diameter of vessel equals zero and where the 2nd derivative of total power divided by 2nd derivative of diameter is greater than zero. For symmetrical and dichotomous systems, with a vessel of diameter D 1 that branches into 2 vessels of diameter D 2 , the relationship between parent and the daughter vessels is given by

268 STP Flows on Chemical and Biomedical Engineering

António F. Miguel

D 1 =2 1/3 D 2 . An assumption should be imposed on this derivation. The power required for Hagen-Poiseuille flow depends on the internal diameter, whereas the metabolic requirement depends on the external diameter (i.e., it depends on the volume of the vessel as well as the volume of the contained fluid). In the derivatives of formulas the same diameter is used in both terms, which suggests that the law only appropriates for thin vessels with the same internal and external diameters. Despite to derive the Young rule by theoretical arguments, Murray’s work went almost unnoticed for nearly five decades [7].

In summary, symmetrical and dichotomous systems such as those of Young and Hess obey to the following rule: the cube of the diameter of a parent duct should equal the sum of the cubes of the diameters of the daughter ducts. This relationship is usually termed as Murray or Hess-Murray law but perhaps should be named Young-Hess-Murray law.

Tree-shaped flow structures are not exclusive of living organisms. They play a basic role in both animate and inanimate systems [8-10]. Tree-shaped flow structures are of common appearance in leaves, roots, vascular tissues, respiratory tree, neural dendrites, and bacterial colonies but also in river drainage basins, river deltas, dendritic crystals, heat exchangers, water distribution networks, urban growth, etc. The level of complexity which a tree structure exhibits is not simply of a more advanced degree but of an overall different degree. In fact, scientists such as Horton [11], Schumm [12] or Shreve [13] took an interest in analyzing the complex ordering of these networks. They performed topological and morphometric analyses [14] which can be applied to all branching networks organized into a hierarchy. Latter, for the description of many of the irregular and fragmental patterns in nature Mandelbrot [15] has introduced the concept of fractal (or Hausdorft) dimension. Many of the natural branched structures are fractal structures. Therefore, they can be approximated by repeating a finite number that follows a postulated properly designed algorithm, which results in an increasing number of channels with smaller diameter and an increase in the total cross-sectional flow area. Fractals do not account for dynamics, hence are descriptive rather than predictive. Fractal analysis has been applied to a large variety of animate and inanimate systems whose fractal dimensions have been sought [16-21]. However, the fractal properties in different systems have different

292 Single and Two-Phase Flows on Chemical and Biomedical Engineering, 2012, 292-331

CHAPTER 11

CHAPTER 11

Properties

Foams: Morphology and Flow Laws

J. Vicente 1,* , E. Brun 2 , J.M. Hugo 1 , J.P. Bonnet 3 and F. Topin 1

Determination

of

Effective

Transport

of

Metallic

1 Université de Provence, Laboratoire IUSTI CNRS UMR 6695, Technopole de Château-Gombert, Marseille, France; 2 Mechanical Engineering Department, University of California, Santa Barbara, CA 93106, United States and 3 M2P2 UMR CNRS 6181, Université Paul Cézanne, Europôle de l’Arbois, Bâtiment Laennec, Hall C. 13545 Aix en Provence Cedex 4, France

Abstract: This paper presents a combined approach to study the impact of the structure of

cellular materials on their transport properties. This work is based on the use of the morphological 3D analysis software (iMorph), to precisely characterize the geometry of cellular solids, extensive experimental characterization at sample scale and numerical simulation of heat and mass transfer at pore scale. With these approaches, and the study on a wide range of metallic foams, we identify the geometrical relevant criteria for the single and two-phase flow properties understanding.

Keywords: Single and two phase flow laws, effective transport properties, metal foams, X-ray tomography, 3d images, morphology, representative elementary volume (rev), numerical simulations, finite volume, lattice boltzmann.

INTRODUCTION

Solid foams are a relatively new class of multifunctional materials that present attractive thermal, mechanical, electrical and acoustic properties. Moreover, they also promote mixing and have excellent specific mechanical properties. They are widely quoted to present a random topology, high open porosity, low relative, large accessible surface area per unit volume [1]. They are nowadays proposed for use in numerous applications such as compact heat exchangers, reformers, biphasic cooling systems and spreaders. They are also used in high-power batteries for lightweight cordless electronics, and catalytic field application such

*Address correspondence to J. Vicente: Université de Provence, Laboratoire IUSTI CNRS UMR 6695, Technopole de Château-Gombert, Marseille, France; E-mail: jerome.vicente@polytech.univ-mrs.fr

Ricardo Dias, Antonio A. Martins, Rui Lima and Teresa M. Mata (Eds) All rights reserved-© 2012 Bentham Science Publishers

Determination of Effective Transport

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293

as fuel cells systems [2-5]. Usually, geometric properties such as high tortuosity and high specific surface are proposed to explain their interesting properties.

A synthesis of correlations for heat exchanger design is made by Mahjoob and

Vafai [3]. They gathered heat transfer coefficient and friction factor laws from experimental, analytical and numerical studies. Thermo-physical and flow properties depend strongly on local morphology of both pore and solid matrix. Local change in the structure could govern the properties (e.g., constriction, strut cross section, surface roughness…). Accurate evaluation of these properties becomes critical for various uses. Yet, solid foam structure and properties are still incompletely characterized.

Literature models of effective thermal properties widely used for low porosity media are more difficult to apply to these high porosity materials [6, 7]. Most of the modeling approaches are based on arbitrary periodic structures. Thus, modeling approaches remains yet only qualitative [8-11]. Very few works uses real geometry (usually obtained from 3D X-ray tomography) to determine physical properties [12].

In the present paper, the single and two-phase flow behavior is studied. Fluid flow

parameters are experimentally measured at a macroscopic scale. For single phase flow, numerical simulations are performed at the pore scale on the real matrix using foam real geometry obtained from tomographic images. Numerical simulations allow observing locally macroscopic properties as well as velocity, temperature or pressure fields. Effective properties are, then, deduced to

determine flow laws and heat transfer performance that can be directly compared

to experimental results. Once the numerical approach is validated, Representative

volume element (RVE) size of fluid flow properties is calculated. Then, the precise knowledge of the foam geometry allows quantifying the impact of the morphology on the fluid flow parameters.

MATERIALS

A dozen metallic foams samples, chosen in order to investigate a wide range of

pore size, were tested. In our case, the pore diameter varies from 500µm up to 5000µm. The specimens (50mm*150mm) are cut in foam sheet of variable

294 STP Flows on Chemical and Biomedical Engineering

Vicente et al.

thickness (from 1.5 up to 10.3 mm depending on pore size). Recemat® metallic foams (RMF) are produced by the metallization (Nickel) using electro-deposition of open cell polyurethane foams. The other samples, Ni 100-45, Cu 45-50 and Cu 10-100 that come from other companies (fibernide, SCPS) are manufactured in a similar way.

In order to ascertain the structural characteristics of these media, we have used the morphological data obtained using X-Ray tomography and the open source morphological analysis software iMorph, developed in our laboratory [7].

X-ray microtomography is a technique which allows imaging a sample in 3 dimensions with micron resolutions and even, submicron ones. High resolution tomographic experiments were performed using a synchrotron X-ray source on beam line ID19 at the European Synchrotron Radiation Facility (ESRF) in Grenoble. The 6 MeV electrons produce hard X rays in a wiggler. In our case, the X-ray beam coming out of the ring was monochromated using two vertical silicon single crystals and the beam energy was set to 60 keV. The absorption images are collected using a fast read out frelon 2048*2048 CCD camera developed at ESRF. The detector is set directly behind the sample and the contrast obtained on the 2D projections results from the difference in X-ray attenuation by the phases/features encountered by X-rays in the sample. 1500 2D radiographs, while sample is rotating from 0 to 180° are recorded. From these radiographs, a last process uses an appropriate algorithm (filtered back projection) to obtain a series of 2D slices which build the 3D images.

The structure of cellular open cells materials presents different pertinent scales, the cell size and the strut thickness for hollow struts, and the strut diameter for filled struts. The choice of the resolution and of the sample size results then in a trade off between these scales. Depending on the tomographied samples, we used two different optics, and fixed the pixel size of the Frelon CCD camera to 7.46µm (optics 10µm), 29.47µm (optics 40µm), and 0.7µm.

The 3D starting volume, derived from one scan, is divided into a set of grey tone slices. In the case of a cellular material and due to the large difference between the linear attenuation coefficient of air and metal, the high-resolution tomographic

Part II: Two Phase Flows on Chemical Enginnering

332 Single and Two-Phase Flows on Chemical and Biomedical Engineering, 2012, 332-360

CHAPTER 12

CHAPTER 12

Flow Visualization in Gas-Solid Packed Beds by Spatially Resolved Near-Infrared Imaging

Aiouache Farid 1,* , Nic An tSaoir Méabh 1 , and Luis Abreu Fernandes Daniel 2

1 Queen’s University Belfast, School of Chemistry and Chemical Engineering, BT9 5AG, Belfast, Northern Ireland and 2 Department of Chemistry, University of Aveiro, Campus de Santiago, 3810-193 Aveiro, Portugal

Abstract: Conventional ‘single point’ spectroscopic techniques have been very convenient in helping to understand underlying phenomena in gas-solid processes, leading to concepts that rely on pseudo-homogeneous descriptions. These concepts, however, are either not sufficiently valid at different spatial scales, or mature enough to be able to describe local events since they use averaged profiles of concentration, temperature and packing structure. Nevertheless, spatially-resolved optical techniques are increasingly cited due to developments in tunable lasers, 2D array detectors and communication technology. Optical techniques allow experiments to be performed non- intrusively at high spatiotemporal resolution. The present review presents two experimental procedures based on spatially-resolved near-infrared (NIR) imaging, in order to observe temperature and concentration maps in gas-solid packed beds subjected to effects of the entrance aspect ratio and non isothermal conditions. The first technique was applied to a gas-solid fluidized bed reactor with a low aspect ratio of tube to particle diameters (Dt/dp). The technique used NIR broadband light, interference optical filters centred on absorbing and non-absorbing wavelengths of water vapour, a Vidicon NIR camera and simple back-projection of collected images. The second technique was applied to water vapour flow in a packed bed filled with a hydrophobic resin, using a tunable diode laser, focal planar array detector and tomographic reconstruction procedure. By “looking into” a thin fluidized bed, the proposed technique allowed existing models of fixed bed reactors to be extended to pseudo-static bed operations. The technique was applied to ceria-silica reduction in a fluidized bed reactor, where radial profiles of water concentration allowed the distinction between surface and bulk reduction regimes of ceria-silica packing. The tomography technique however, which observes 3D spatially resolved imaging of temperature and water vapour concentration in packed beds, revealed cold and hot spots, concentration maps and flow dynamics in the core packed bed and in the vicinity of the wall. In addition, heat uptake from the wall and mass transfer between and inside resin particles were found to be strongly affected by local concentration, temperature and packing structure profiles.

Keywords:

Near-infrared,

visualization,

adsorption,

porous

media,

diffuse

*Address correspondence to Aiouache Farid: Queen’s University Belfast, School of Chemistry and Chemical Engineering, BT9 5AG, Belfast, Northern Ireland.; E-mail: f.aiouache@qub.ac.uk

Ricardo Dias, Antonio A. Martins, Rui Lima and Teresa M. Mata (Eds) All rights reserved-© 2012 Bentham Science Publishers

Flow Visualization in Gas-Solid Packed

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333

tomography, packed beds, reactors, 2D modeling, transient processes, water vapour, fluid flow, spatial distribution, spectroscopy, catalyst reduction, dispersion.

INTRODUCTION

Until recently, chemical gas-solid processes were described using ‘single point’ spectroscopic techniques. These techniques have helped to understand fundamental phenomena by using simplified concepts relying on pseudo-homogeneous descriptions of underlying events, which are often not valid at different spatial scales and use averaged concentration, temperature and packing structure data. [1, 2] Our previous work on fluid flow and chemical kinetics in monolith reactors using spatial mass spectroscopy (SpaciMS), has demonstrated that local flow fields have a significant impact on concentration and temperature distributions; leading to oscillating concentrations, changes in temperature and partial breakthrough during carbon monoxide (CO) oxidation. [3] The SpaciMS technique however, was found to be relatively intrusive since it was associated with an increase of 5 % in flow velocity and 19 % in pressure drops inside the monolith channel. Therefore non intrusive methods, such as spatially-resolved optical spectroscopy techniques have attracted more interest in recent years. These techniques have revealed that the averaged information commonly obtained concerning the performance of gas-solid processes in terms of activity, selectivity, and stability, are in fact the consequence of complex interplays between different physicochemical gradients of concentration, temperature and velocity across different length scales. [2] A well-known example is the catalytic oxidation of carbon monoxide (CO) on a Pt/Al2O3 catalyst [4]. Spatiotemporal oscillation patterns and moving fronts originating from the segregated diffusion of CO, were well observed by infrared thermography at a spatial resolution of millimetres, while spiral waves on an enhanced defect density of Pt surfaces were revealed by two dimensional (2D) photoemission electron microscopy at a spatial resolution of nanometres. Further examples have been cited in recent reviews on spatiotemporal techniques and catalysis by Urakawa & Baiker [1] and Weckhuysen [2].

Local dispersion profiles can quickly show the effectiveness of heat and mass transfers inside and around solid beads of a packing bed. Local dispersions are

334 STP Flows on Chemical and Biomedical Engineering

Farid et al.

commonly measured by multiple experiments in which invasive probes are placed at different locations, leading to different residence time distributions. [5-8] However, recent developments in spatially-resolved techniques have allowed magnetic resonance imaging (MRI), [9] x-ray, [10] neutron, [11] and laser spectroscopy [12] to measure anisotropic dispersion coefficients in liquid-solid reactors, achieving rapid access to scalar data of chemical kinetics and associated mass transfers in a single experiment. Unfortunately, these techniques were revealed to be inadaptable or not sufficiently mature to be applied to gas-solid processes, due to the inherently weak signals retrieved from the gaseous phase. Nevertheless, optical techniques are increasingly cited in both open and industrial literature, being boosted by rapid developments in tunable lasers and single or 2D array detectors and leading to experiments being performed at high spatiotemporal resolutions. Nadeau et al. [13] measured a residence time distribution in the order of milliseconds, by directing an infrared laser light at different locations of a reactor using methane as a tracer probe. The sub-second response time resolution allowed rapid observation of local maldistribution and radial dispersions. Hindle et al. [14] used optical tomography to observe spatial distributions of hydrocarbons in a combustion chamber; Reinke et al. [15] coupled Raman and laser-induced fluorescence techniques to observe the spatial distribution of stable and radical species between two catalytic plates accessible by lateral transparent windows, during the catalytic partial oxidation of methane. Mewes et al. [16] used near-infrared (NIR) transmittance tomography to observe the spatial breakthrough of water vapour in a packed bed adsorber. This technique relied on an NIR light from a distributed feedback diode laser that was split into three lights, collimated to a packed bed adsorber and detected by three InGaAs photodiode arrays. The wall effect on adsorption breakthrough was demonstrated in a packed bed adsorber with a low aspect ratio of tube to particle diameters.

FLOW

INFRARED IMAGINGTURBULENCE

VISUALIZATION

BY

SPATIALLY-RESOLVED

NEAR

Even less energetic than MRI tomography, X-ray tomography and neutron tomography, NIR diffuse and transmittance tomography is becoming increasingly acceptable for use in biomedical applications such as quantifying organ function. The transport of NIR light in scattering environments such as tissue materials is

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CHAPTER 13

CHAPTER 13

Interfacial Area Modelling in Two-Phase Flow Studies

Christophe Morel *

CEA

Grenoble, France

GRENOBLE,

DEN/DER/SSTH/LDLD,

17,

Rue

Des

Martyrs,

38054

Abstract: This chapter summarizes various theoretical approaches for interfacial area modelling in two-phase flow studies. The interfacial area concentration is defined as the contact area between the two phases per unit volume of the two-phase mixture. As the surface available for mass, momentum and energy exchanges between the two phases, this quantity is of the utmost importance. Various approaches were developed for its modelling in the few last decades and we can classify these approaches mainly in two groups. The first group is based on the restrictive assumption of spherical particles (bubbles or droplets) and the interfacial area modelling is often based on an evolution equation for this quantity. This evolution equation can be derived from a Liouville- Boltzmann equation written for the distribution function of a quantity characterizing the size of the particle (currently its diameter or its volume). The second group is completely different and is based on local instantaneous evolution equations for pieces of interfaces and their orientation in the flow, defined by the unit normal vector. Here, the major assumption is the one of closed interfaces but the fluid particle shapes can be arbitrary. The two kinds of approaches involve an interfacial area balance equation, but they are different in their theoretical basis. The link between these two approaches is given in the context of spherical particles. In the more general context of anisotropic interfaces (i.e., arbitrary shapes), the interfacial area evolution equation is supplemented by additional evolution equations characterizing the interface anisotropy. Two possible mathematical formalisms are presented here: the first one is based on the concept of the interface anisotropy tensor introduced a long time ago in the study of liquid-liquid dispersions (e.g., polymer blends) and the second one is based on two equations for the averaged mean and Gaussian curvatures.

Keywords: Interfacial area concentration, two-phase flow, interface anisotropy, mean and gaussian curvatures, evolution equations

INTRODUCTION

Two-phase flows are encountered in many power and process industries, as well

*Address correspondence to Christophe Morel: CEA GRENOBLE, DEN/DER/SSTH/LDLD, 17, Rue Des Martyrs, 38054 Grenoble, France. E-mail: christophe.morel@cea.fr

Ricardo Dias, Antonio A. Martins, Rui Lima and Teresa M. Mata (Eds) All rights reserved-© 2012 Bentham Science Publishers

362 STP Flows on Chemical and Biomedical Engineering

Christophe Morel

as in environmental studies, biomedical studies

interested in gas-liquid two-phase flows. In this kind of flows, liquid and gas phases share the flow domain, being separated by many interfaces which can be considered as surfaces without thickness. The two phases do not evolve independently since they constantly exchange mass, momentum and energy through the interfaces. The amount of interfaces in a unit volume of two-phase mixture is therefore a very valuable information to quantify all the exchanges between phases. Unfortunately, in the great major part of the flows of interest, all the flow details are not accessible to the numerical simulation due to the large number of scales often involved and the associated prohibitive number of freedom degrees. Due to this complexity, statistical models are often developed to predict only the main features of the flow evolution. Amongst these statistical models, the most popular seems to be the so-called two-fluid model [1, 2] which offers the greatest generality in terms of mechanical and thermal imbalances between phases. In this approach, two sets of mass, momentum and energy balance equations are written for the two phases. These equations are averaged ones, they result from the averaging of the Navier-Stokes equations written for the two phases, together with interfacial balances. The averaging operator can be a spatial, a temporal or an ensemble average. Here, for the sake of generality, we use an ensemble averaging operator.

Here we are essentially

The equations of the two phases are coupled through interfacial interaction terms which represent the mass, momentum and energy exchanges between phases on the average. It is generally admitted that these exchanges are proportional to the available contact area between phases per unit volume of mixture [1]:

int erfacial transfers a driving force

I

(1)

In this equation, a I denotes the interfacial area concentration (IAC) which is defined as the interfacial area per unit volume of mixture. It is therefore a fundamental quantity since it is involved in all kinds of transfers between phases, and hence partly determines the flow evolution. Several complex physical phenomena affect the IAC: we can cite bubbles or droplets coalescence and break- up, phase change like vaporization or condensation, interfacial deformations (like bubbles or droplets shape changes) [2]. All these phenomena must be taken into

Interfacial Area Modelling in Two-Phase

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account and several recent reviews attest of the vivacity of the subject [1, 3-5]. Here, we will restrict our attention to the case of disperse two-phase flows characterized by the existence of one continuous phase (carrier phase) and a second phase embedded in the first as a great number of discrete (dispersed) fluid particles, each particle being bounded by a close surface. The two examples in gas-liquid flows are bubbles in a liquid and droplets in a gas. Thus we exclude a priori separated two-phase flows characterized by a single large and open interface, even if some of the concepts developed here also apply to this kind of flows.

THE TWO DESCRIPTIONS OF DISPERSE TWO-PHASE FLOWS AND THEIR CONSEQUENCES ON INTERFACIAL AREA MODELLING

An intuitive idea of the IAC has been given in the introduction. Now we must define this quantity more precisely. From a general viewpoint, essentially two descriptions exist to model a disperse two-phase flow. The first one is the classical two-fluid model [1, 2] where the two phases are considered in a symmetrical way and the obtained equations are very general in the sense that no assumption is made about the interfacial configuration, i.e., the flow regime. The second description [6] is based on an analogy with the kinetic theory of gases, where the gas molecules are replaced by macroscopic particles (like bubbles or droplets) surrounded by the carrier fluid. In the first approach, the IAC is defined as the sum of all the pieces of interfaces contained in a unit volume. In the second approach, restricted to disperse mixtures, the IAC involves a sum over the surfaces of all particles having their centres inside the unit volume.

We first give the definitions of the IAC in the two contexts mentioned above [6, 7]. In the most general context of the two-fluid model, the IAC a I is defined as the average of a Dirac distribution having the different interfaces as a support:

a

I

I

(2)

For the particular case of a suspension of N spherical particles having their centres located at the set of position vectors R (t) and characterized by their radii a (t) (= 1, …, N), the Dirac distribution appearing in (2) is given by:

386 Single and Two-Phase Flows on Chemical and Biomedical Engineering, 2012, 386-411

CHAPTER 14

CHAPTER 14

Mass Transfer Models for Oxygen-Water Co-Current Flow in Vertical Bubble Columns

Valdemar Garcia 1 and João Sobrinho Teixeira 2,*

1 Instituto Politécnico de Bragança, Escola Superior de Tecnologia e de Gestão, Quinta de Santa Apolónia, 5300-999 Bragança, Portugal and 2 Instituto Politécnico de Bragança, Escola Superior Agrária, Quinta de Santa Apolónia, 5301-857 Bragança, Portugal

Abstract: The present work reports a theoretical and experimental study of mass transfer for oxygen-water co-current flow in vertical bubble columns. The axial dispersion of liquid phase was also studied. Experiments were carried out in a 32 mm internal diameter and 5.35 and 5.37 m height columns. The superficial liquid velocity ranged from 0.3 to 0.8 m/s and volumetric flow rate ratio of gas to liquid ranged from 0.015 to

Mathematical models were developed to predict concentration of gas dissolved in

0.25.

the liquid as function of different physical and dynamic variables for two-phase co- current downflow and upflow. We obtained for the ratio of the liquid side mass transfer coefficient to initial bubbles radius, k L /r 0 =0.12 s -1 .

Keywords: Vertical bubble columns, gas-liquid bubble flow, oxygen-water flow, oxygen-water mass transfer, mass transfer models, gas-liquid co-current downflow, gas-liquid co-current upflow, mass transfer coefficient, axial dispersion, liquid axial dispersion coefficient, U tube.

INTRODUCTION

The simultaneous gas and liquid flow frequently occurs in several situations and in many industrial applications such as distillation columns, chemical and nuclear reactors, pipelines for hydrocarbon mixtures transport, solar collectors, mass transfer equipments like bubble columns, packed columns, air lifts pumps, among others. Bubble columns, equipment where the gas phase is dispersed in small bubbles in continuous liquid phase, have been used as gas-liquid contactors

*Address correspondence to João Sobrinho Teixeira: Instituto Politécnico de Bragança, Escola Superior Agrária, Quinta de Santa Apolónia, 5301-857 Bragança, Portugal. E-mail: sobrinho@ipb.pt.

Ricardo Dias, Antonio A. Martins, Rui Lima and Teresa M. Mata (Eds) All rights reserved-© 2012 Bentham Science Publishers

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devices, like as absorbers and/or strippers, chemical reactors for hydrogenation, oxidation or chlorination of organic liquids such as fermenters in wastewater biological treatment units.

Particularly, the air/oxygen-water flow can be found in areas where the water oxygenation is very important, like the aquaculture and the water treatment units (drinking, waste and river). The simultaneous flow of oxygen and water in co- current bubbly regime, first in downflow and then in upflow, occurs in a U tube, device with applications on referred areas [1-6].

The l