“Computational Fluid Dynamics of Mass Transfer in Packed

beds”
Seminar Report Submitted in Partial Fulfilment of the Requirement
for the Award of

Degree of

“MASTERS IN CHEMICAL ENGINEERING”

(2020-22)

By

Virendra Kumar

(20CHE232)

(FIRST YEAR)

Under the guidance of

“Prof. Ashwin Patwardhan”

Institute of Chemical Technology

Matunga, Mumbai- 400019

Contents
1. INTRODUCTION .............................................................................................................................. 5

1.1 Conventional approach and CFD .................................................................................................. 5

1.2 Approaches of CFD in fixed Beds ................................................................................................ 6

1.2.2 Particle Resolved Computational Fluid Dynamics (PRCFD) ................................................ 7

1.3 General Workflow of PRCFD in packed beds .............................................................................. 8

2. LITERATURE REVIEW ................................................................................................................. 10

2.1 Packing Generation ..................................................................................................................... 10

2.1.1 Reconstructive methods ....................................................................................................... 10

2.1.2 Idealized arrangements of particles ...................................................................................... 10

2.1.3 Random Arrangements of particles ...................................................................................... 11

2.2 Meshing....................................................................................................................................... 14

2.2.1 Modification Approaches at Contact Points ........................................................................ 15

2.3 Turbulence Modelling ................................................................................................................. 19

2.3.1 DNS Modelling .................................................................................................................... 20

2.3.2 LES Modelling ..................................................................................................................... 20

2.3.3 RANS Modelling ................................................................................................................. 20

2.4 Solution Methods of Governing Equations ................................................................................. 21

2.4.1 Finite Volume Method ......................................................................................................... 21

2.4.2 Lattice Boltzmann Method................................................................................................... 22

2.5 Sherwood Number Calculations and Results Discussions .......................................................... 23

2.5.1 Overall Sherwood Number: ................................................................................................. 24

2.5.2 Local Sherwood Number: .................................................................................................... 24

2.5.3 Result comparison for random and idealized particle arrangements ................................... 25

2.5.4 Wall effects on Sherwood Number and local mass transfer coefficient .............................. 26

2.5.5 Effect of D/d on Sherwood number ..................................................................................... 28

3. SUMMARY ...................................................................................................................................... 30
3. REFERENCES ............................................................................................................................. 31

Table of Figures

Figure 1 Time and length scale resolution of PMM Approach ............................................................... 7

Figure 2 Difference of spatial resolution in PMM and PRCFD .............................................................. 8
Figure 3 Overall Workflow and step-wise procedure of PRCFD (Source Jurtz et al. 2018) .................. 9
Figure 4 Idealized arrangements of particles(https://wiki.anton-paar.com) ......................................... 11
Figure 5 Flow Diagram for DEM method (Source: Ma, Wang, Ren and Shi (2018)) .......................... 13
Figure 6 Structured and Unstructured Mesh (By Chloe Allison on onscale.com) ................................ 14
Figure 7 Different types of meshes (Source Jurtz et al., (2019)) .......................................................... 14
Figure 8 Global and Local Modification Approaches (Source Jurtz et al., (2019)) .............................. 16
Figure 9 Different Turbulence Models A) DNS B) LES C) RANS (Source Jurtz et al., (2019)) ........ 19
Figure 10 Volume Cells for finite volume method. (Source Jurtz et al., (2019)) ................................. 22
Figure 11 Lattice Boltzmann Method Depiction (He and Luo, (1997)) ............................................... 22
Figure 12 Representation for bulk average concentration .................................................................... 25
Figure 13 Comparison of Sherwood number for idealized and random arrangements......................... 25
Figure 14 Effect of wall and Schmidt number on Sherwood number (Bale and Joshi (2019)) ............ 26
Figure 15 Effect of wall on mass transfer coefficient (Deen and Kuipers, (2014)) .............................. 27
Figure 16 Effect of D/d on Sherwood number (Bale et al., (2017)) ..................................................... 28
Figure 17 End effect on void fraction (Bale et al., (2018)) ................................................................... 29
Figure 18 Distribution of Sherwood number with Reynold number (Bale et al., (2019)) .................... 29

Table of Tables

Table 1 DEM based Publications .......................................................................................................... 17

Table 2 Monte-Carlo Based Publications ............................................................................................. 18
Table 3 Reconstructive Methods Based Publications ........................................................................... 18
 Abbreviations

CFD Computational Fluid Dynamics

PMM Porous Media Model
PRCFD Particle Resolved Computational Fluid Dynamics
NS Navier Stokes
FEM Finite Element Method
FVM Finite Volume Method
LBM Lattice Boltzmann Method
XMT X-ray microtomography
MRI Magnetic Resonance Imaging
SC Simple Cubic
FCC Face Centred Cubic
BCC Body Centred Cubic
SDA Sequential Deposition Algorithm
DEM Discrete Element Method
NMR Nuclear Magnetic Resonance
CAD Computer Aided Design
DNS Direct Numerical Simulation
RANS Reynolds Averaged Navier Stokes
LES Large Eddy Simulation
RMS Root Mean Square
RSM Reynold Stress Model
 Computational Fluid Dynamics of Mass Transfer in Packed Beds

1. INTRODUCTION

1.1 Conventional approach and CFD

Packed beds is usually a cylindrical tube filled with various active elements (adsorbents,
catalysts, zeolites) of different shapes (sphere, cylinder, rings, grooved cylinders) to improve
contact area between two phases in chemical or separation process for achieving enhanced
mass and heat transfer. Packed bed is widely used in mass transfer processes like solid
catalysed heterogeneous reactions, gas absorption, stripping, distillation, chromatographic
separation and ion exchange processes.

For optimal design and proper functioning of packed columns for such mass transfer
processes accurate prediction of mass transfer coefficient is essential. Over the years
engineers have been using the correlation published in literature such as Ranz and Marshal,
Gunn, Frossling for getting average mass transfer coefficient in packed beds. But these
correlation which are empirical or semi-empirical are based on experiments which usually
ignored wall effects, end effects, radial variations and which completely ignored the local
effects. Such correlation are only able to estimate average values of mass, momentum and
heat exchange parameters and they are not able to predict spatial distribution of these
parameters and are not valid for systems having poly-disperse and/or non-spherical particles.

For many years modelling of fixed beds have been developed and used but in last two
decades with the advancement of computing technologies CFD has played a vital role in
understanding the processes like heat transfer, hydrodynamics and mass transfer in packed
beds. Conventional approaches for modelling packed beds like pseudo-homogenous or
heterogeneous models does not explain the phenomena at the local or particle scales as they
treat catalyst bed as homogenous continuum. Following are Assumptions and limitations of
conventional models:

1. Radial variations are neglected

2. Wall effects neglected which plays major role in performance

3. Catalyst bed is treated as homogenous continuum

4. Overall averaging effect is taken into account

5. Flow and mass transfer around individual particle/local effects are neglected

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For packed beds with small N (tube to particle diameter ratio) where local and wall effects
play a big role in determining performance of reactor conventional method cannot accurately
determine the performance of the reactor. For small N reactors, CFD is an important tool and
that is why in late 1990s growing number of researchers developed methods for investigating
physical phenomena which takes place in packed beds by applying 3-D CFD. Computational
fluid dynamics (CFD) studies of mass transfer in packed beds is able to address majority of
the limitations of conventional methods. Following are some of the advantages of CFD
studies in packed beds:

1. CFD study replaces cumbersome experiments and is able to provide an alternative in

terms of virtual experiments.
2. CFD takes into account local effects, wall effects, wall effects etc. and is able to
predict accurate values of desired parameters like mass transfer coefficients (both
local and overall), concentration profiles etc.
3. It saves the cost of experimentation setup, saves time and is flexible in terms of
parameters to be studied.

1.2 Approaches of CFD in fixed Beds

Approaches for CFD of packed beds are classified in mainly two parts: Porous Medium
Model (PMM) approach and Particle Resolved Computational Fluid Dynamics (PRCFD)
approach.

1.2.1 Porous Medium Model

PMM treats fixed beds as a continuum and presence of particles is included by adding source
terms accounting for viscous and inertial loss resistance in the incompressible N-S equations.
PMM is able to capture average pressure/temperature change but cannot reproduce secondary
flows and flow anisotropies such as separation, oscillation and vortex formations. It cannot
reproduce radial variations in axial flow which is very important in reactor modelling. Figure
1 clearly express the time and length resolution of PMM model in which catalyst pellet and
fluid flowing through the pores is taken as continuum. PMM model mainly takes into account
the averaging effect throughout the continuum rather than taking into account local effects,
wall effect and end effects. Since PMM models are not much used in recent years because of
advanced methods like PRCFD, further discussion is focused only on PRCFD method.
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Figure 1 Time and length scale resolution of PMM Approach

1.2.2 Particle Resolved Computational Fluid Dynamics (PRCFD)

PRCFD which is also called detailed modelling, interstitial modelling and pore scale
modelling is geometrical resolution around every particle/pellet and solution of governing
equation around each individual particle. This approach takes into account the actual
geometric in the bed consisting of pellets of various shapes and their arrangements. PRCFD
can resolve transport of mass, momentum and heat in the interstitial regions as well as in the
interior of the pellets. Figure 2 shows the difference between PMM and PRCFD approach. In
PRCFD model spatial effects, local effects and end effects are taken into account and all the
drawbacks of PMM model can be addressed. Main methods used for solving PRCFD models
are continuum N-S approaches such as Finite Volume Method (FVM) and Finite Element
Method (FEM) and particle based approach such as Lattice Boltzmann Method (LBM).
PRCFD approach is around 3000 computational cost than PMM but PRCFD gives much
detailed insight of the underlying phenomena in packed beds and in last 10 years computer
hardware has become faster and affordable to make it the dominating approach.

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Figure 2 Difference of spatial resolution in PMM and PRCFD

1.3 General Workflow of PRCFD in packed beds

General workflow is expression of stepwise procedure of doing PRCFD studies in packed

beds. Figure 3 shows in detail all the steps starting from packing generation upto final steps
of post-processing. Packing generation is generation of representative geometry, which can
be based on scanned original sample of real beds by methods like X-ray/XMT, a regular
arrangements of particles like lattice, pseudo-random, segments, or a synthetically generated
bed structure. For N-S equations numerically and iteratively, in the second step a
discretization process of the computation domain is carried out.Depending on numerical
method, a mesh or number of grid points are generated. These meshes can be of many types
like polyhedral, tetrahedral, cartesian and hexahedral etc.In the next step these algebraic
equations are solved using various methods like FEM , FVM or LBM methods. After solving
the governing equation over the discretized domain results files are extracted followed by

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 Computational Fluid Dynamics of Mass Transfer in Packed Beds

data analysis and data visualization. This last step of data extraction , visualization and
analysis is called post-processing.

Figure 3 Overall Workflow and step-wise procedure of PRCFD (Source Jurtz et al.
2018)

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2. LITERATURE REVIEW

2.1 Packing Generation

Packing generation is the very first aspect for PRCFD which means generation of 3D
geometrical data points as similar as the real experimental packing. In the next step this 3D
geometrical data points are transferred into CAD data. Packing generation have three main
approaches for CFD of fixed beds as shown in figure 3.

1. Reconstructive methods
2. Idealized arrangement of particles
3. Random Arrangements of particles

2.1.1 Reconstructive methods

Those methods which reconstruct replicate the arrangements of real beds with the help of
some imaging techniques like MRI or X-Ray tomography are known as reconstructive
methods. Wang et al., (2001),Baker, (2011) and Yang et al., (2013)have used these methods
effectively for generation of packing data. Following are sequential steps used in this method:

1. Real Tubes/cylinders are filled with packing for creation of randomly packed beds.
2. With the help of 3-D imaging/reconstruction techniques actual shape, position and
orientation of each particle are stored in form of voxel data.
3. Extraction of 3-D voxel data to a surface description or directly to volume
representation of numerical domain.
4. Mesh is created from the 3-D voxel data.

2.1.2 Idealized arrangements of particles

It is regular arrangements of particles for which an exact mathematical description of
position of each individual particle can be derived. Unit cell models like SC, BCC, FCC are
used by Lee et al., (2007), Shams et al., (2013),Shams et al., (2013b),Shams et al., (2014)
Ferng and Lin, (2013) and Bu et al., (2014) for study of convective heat transfer and various
turbulence models. Dixon et al., (2008) used cylindrical and Yang et al., (2010) used FCC
ordered ellipsoid to study effect of non-spherical particles on heat transfer. Klöker et al.,
(2005) studied hydrodynamics and mass transfer for BCC and FCC arrangement of particles.
Advantage of regular geometry is fast and simple generation but for non-spherical particles
geometry creation is difficult and complicated.

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Figure 4 Idealized arrangements of particles(https://wiki.anton-paar.com)

2.1.3 Random Arrangements of particles

This arrangement is closer to the real arrangements of particles. Dixon et al., (2006)
classified packing strategies into two parts:

1. Sequential Deposition Algorithms (SDA)

2. Collective Rearrangements Methods
3. Deterministic Methods

Drop and roll technique and sequential arrangements/deposition of particles based on pre-
defined seed-pellets/clusters are two main techniques under SDA. Collective rearrangements
methods are fundamentally statistical methods like Monte-Carlo based methods where
specified number of particles are randomly placed and then moved under influence of gravity
to minimize the configurational potential until a ground state called mechanical equilibrium is
attained. Atmakidis and Kenig, (2012) and Deen and Kuipers, (2014) have used Monte-Carlo
based method called ballistic deposition method for packing generation. Drawback of Monte-
Carlo methods which don’t take into account particle collision is that these algorithms lead to
non-physical particle arrangements for non-spherical particles.

2.1.3.1 Deterministic Methods

Discrete Element Method and its variants comes under the category of deterministic
methods. Jurtz et al., (2019) defines DEM as an engineering approach which simulate many
moving discrete particles which interact/collide with each other and surrounding flow.
Momentum balance equation for interaction between the particles and between particle and
wall is

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𝑑𝑉𝑝
𝑚𝑝 = 𝐹𝑠 + 𝐹𝑔 + ∑ 𝐹𝑐𝑜𝑛𝑡𝑎𝑐𝑡 + ∑ 𝐹𝑐𝑜𝑛𝑡𝑎𝑐𝑡
𝑑𝑥
𝑛𝑒𝑖𝑔ℎ𝑏𝑜𝑟 𝑝𝑎𝑟𝑡𝑖𝑐𝑙𝑒 𝑛𝑒𝑖𝑔ℎ𝑏𝑜𝑟 𝑤𝑎𝑙𝑙

Where 𝑚𝑝 is mass of particle

𝐹𝑠 is force acting on particles surface

𝐹𝑔 is the gravitational force

𝑉𝑝 is velocity of particle

𝐹𝑐𝑜𝑛𝑡𝑎𝑐𝑡 is contact force between particles and between particle and wall

According to Jurtz et al., (2019) DEM can be classified into two different approaches:

1. Hard Sphere Framework

2. Soft Sphere Framework

In hard sphere framework particles are considered elastic and collision are instantaneous.
This approach is applicable mainly when system is not dominated by multi-particle contacts
and recently have been used by Boccardo et al., (2015) to generate beds with spherical,
cylindrical and trilobe particles.

More general approach is soft sphere approach where contact forces are proportional to
overlap of particles, particle material and geometrical properties and contact forces can be
modelled by approaches like linear spring model, non-linear spring-dashpot models etc.

DEM Figure 5 explains the detailed procedure to carry out DEM with the help of a flow
chart. Recently Bale et al., (2017), Bale et al., (2018), Bale et al., (2019) have successfully
used DEM method for achieving good results for void fraction and creating realistic particle
packed beds.

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Figure 5 Flow Diagram for DEM method (Source: Ma, Wang, Ren and Shi (2018))

2.1.3.2 Contact Detection Approaches

Caulkin et al., (2015) classified contact detection approaches into following two types:

1. Voxel Based DEM

2. Surface Based DEM

For voxel-based methods particles are characterised by number of voxels and during
collision of particles a restitution force proportional to overlap volume is calculated based
on linear spring-dashpot model. Caulkin et al., (2015) used this method and achieved good
results for void fraction and particle orientation compared to NMR/XMT measurements.
Niegodajew and Marek, (2016), Boccardo et al., (2015), Niegodajew and Marek, (2016)
used surface mesh-based particle collision models in which particles are represented by
vertices, edges and faces and restitution forces are calculated based on intersection of these
representations.

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2.2 Meshing
Above discussed packing generation methods gives information either on particle position
and orientation or voxel representation of the bed geometry. After generation of CAD
model of fixed bed, depending upon the type of numerical solver geometrical
representation is discretized into different mesh types:

1. Structured Mesh
2. Unstructured Mesh

Figure depicts difference between structured and unstructured mesh clearly.

Figure 6 Structured and Unstructured Mesh (By Chloe Allison on onscale.com)

Figure 7 Different types of meshes (Source Jurtz et al., (2019))

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For simple geometries curvilinear structured mesh as shown in figure 6(A) are used but for
fixed bed geometries unstructured mesh as shown in figure 6(B-F) are used.

For Lattice-Boltzmann Method cartesian cut-cell type meshes (Figure 6D) are used and for
FEM commonly tetrahedral (6B) or hexahedral (6C) type mesh are used. For FVM based
solvers all mesh type except Cartesian cut-cell approach are used.

2.2.1 Modification Approaches at Contact Points

In a randomly packed beds different type of particles have different type of contact points.
Spherical particles have contact points while non-spherical particle have contact lines,
points or contact areas. Meshing at the particle-particle or particle-wall contact points is a
true challenge for all type of meshing techniques. For addressing this challenge meshing is
modified at the contact points and such modification approaches are classified into two
types according to Jurtz et al., (2019) :

1. Global Modification Approach

2. Local Modification Approach

2.2.1.1 Global Modification Approach

In this approach all particles are shrunk/inflated leading to a small gap/overlap which can
be filled with volume cells of reasonable quality. This approach is further classified by
Dixon et al., (2013)into two types:

1. Global Gaps Method in which all particles are shrunk by a certain amount.
2. Global Overlaps Method in which all particles are inflated by certain amount.

Recently Bale et al., (2017), Bale et al., (2018), Bale et al., (2019) have successfully used
global modification approach to generate realistic packed beds with prefixed void fraction.
Major disadvantage of global modification approach is that deviation in overall radius
result in large deviation in pressure drop/porosity which can be further dealt by local
modification methods.

2.2.1.2 Local Modification Approach

Local modification approach means modification is done locally around the particle
contact points. Ookawara et al., (2007)developed local bridges method in which a small
cylinder is placed in between centres of touching sphere. Eppinger et al., (2011)introduced
local caps method in which small voids are introduced in the vicinity of contact points in
the bed of spheres by a surface-meshing technique.

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Figure 8 Global and Local Modification Approaches (Source Jurtz et al., (2019))

Surface Re-meshing algorithm automatically detects proximate faces/edges and create a small
gap which can be filled with volume cells of good quality. Both local bridges and local caps
method shows good agreement with experimental/correlational values. Eppinger et al.,
(2014), Wehinger et al., (2015) and Wehinger et al., (2016) have used local caps method for
shapes that are not cylinder-like as trilobes and the results generated agree very well with
experimental data. Local bridges method also gives good result for pressure drop and heat
transfer predictions but choice of thermal conductivity of bridges is matter of further
research. Following table shows a list of research paper for different approaches, mesh types,
contact modification and different solver:

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Table 1 DEM based Publications

Publication Particle Shape Packing Mesh Type Contact Solver

method Modification

(Ookawara et Sphere Soft-Sphere Tetrahedral Local Bridges FVM

al., 2007) DEM
(Eppinger et al., Sphere Soft-Sphere Polyhedral Local Caps FVM
2011) DEM
(Dixon et al., Sphere Soft-Sphere Tetrahedral Global FVM
2012) DEM Shrinking,
Local Bridges
(Caulkin et al., Cylinder Soft-Sphere Hexahedral Local Bridges FVM
2015) DEM
(Boccardo et al., Sphere, Surface Mesh Hexahedral Local Bridges FVM
2015) Cylinder, Based
Trilobes
(Wehinger et Sphere, Soft-Sphere Polyhedral Local Caps FVM
al., 2015) cylinder, DEM
Raschig ring
(Wehinger et Sphere Soft-Sphere Polyhedral Local Caps FVM
al., 2016) DEM
(Eppinger et al., Sphere Soft-Sphere Polyhedral Local Caps FVM
2016) DEM
(Bale et al., Sphere Soft-Sphere Tetrahedral Global FVM
2017) DEM Shrinking
(Bale et al., Sphere Soft-Sphere Tetrahedral Global FVM
2018) DEM Shrinking
(Bale et al., Sphere Soft-Sphere Tetrahedral Global FVM
2019) DEM Shrinking

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Table 2 Monte-Carlo Based Publications

Publication Particle Shape Packing Mesh Type Contact Solver

method Modification
(Atmakidis Sphere Monte-Carlo Tetrahedral Global FVM
and Kenig, Shrinking
2009)
(Atmakidis Sphere Monte-Carlo Tetrahedral Global FVM
and Kenig, Shrinking
2012)
(Caulkin et Sphere, Monte-Carlo, Cartesian Not needed LBM
al., 2008) cylinder, Hybrid
Raschig rings

(Caulkin et Cylinder, Monte-Carlo, Cartesian Not needed LBM

al., 2009) Raschig ring, Hybrid
four-hole
cylinder
(Lau et al., Sphere Monte-Carlo Cartesian Not FVM
2013) Mentioned

(Atmakidis Sphere Monte-Carlo Tetrahedral Global FVM

and Kenig, Shrinking
2012)
(Deen and Sphere Monte-Carlo Cartesian Not FVM
Kuipers, Mentioned
2014)

Table 3 Reconstructive Methods Based Publications

Publication Particle Shape Packing Mesh Type Contact Solver

method Modification
(Yang et al., Cylinder MRI Hexa and Local Bridges FVM
2013) Tetrahedral

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2.3 Turbulence Modelling

Turbulence is phenomena which is generally observed at high Reynolds number. Strongly
fluctuating 3-D eddies of varying sizes are the defining characteristics of turbulent flow. In
turbulent flow inertial forces becomes dominant over viscous forces and formation of
eddies takes place. Turbulence results in better mixing, higher heat and mass transfer at the
cost of higher pressure drops. Dybbs and Edwards, (984) classified different flow regimes
in fixed-bed reactors based on Reynolds number. Following are the flow regime:

1. Reε < 1: Viscous flow regime. Pressure drop is a linear function of the interstitial
velocity.
2. 10 ≤ Reε ≤ 150: Steady laminar inertial regime. Pressure drop is a non-linear function
of the interstitial velocity, and boundary layers are forming.
3. 150 ≤ Reε ≤ 300: Unsteady laminar inertial regime. The flow shows oscillating
behaviour in the wake within the voids.
4. At Reε = 250, laminar vortices start to form.
5. Reε > 300: Turbulent flow. Characterized by an unsteady and chaotic flow

Turbulence modelling is classified in following three types based on amount of sub-grid

modelling and resolution of eddies:

1. DNS
2. LES
3. RANS

Figure 9 Different Turbulence Models A) DNS B) LES C) RANS (Source Jurtz et al.,
(2019))

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2.3.1 DNS Modelling

Direct Numerical Simulation is turbulent modelling which mesh-resolve eddies/vortices of
lengths down to koglomorov length scales and for which no sub-grid modelling required.
Bale et al., (2017), Bale et al., (2018), Bale et al., (2019), Deen and Kuipers, (2014) and
Lau et al., (2013) have successfully used DNS to find out mass transfer coefficients, study
the end effects and study the effect of Schmidt number on mass transfer, study
simultaneous heat and mass transfer in packed beds.

2.3.2 LES Modelling

The name Large Eddy Simulation suggests that in LES modelling only large eddies are
resolved while smaller eddies are treated by a sub-grid model. It is obvious that for LES
modelling mesh-requirement are much lower as compared to DNS modelling but still due
to its transient nature numerically LES also is quite computationally expensive. Shams et
al., (2013) used LES for comparing mean and RMS temperature and velocity field with
DNS results and observed very good agreement between the two results saving the
simulation time by a factor of 6.

2.3.3 RANS Modelling

Reynolds Averaged Navier Stokes modelling is widely used for modelling the turbulence
as RANS model don’t resolve turbulent eddies because these are modelled by sub-grid
modelling. RANS modelling is numerically very cheap as compared to DNS and LES
modelling as it run steady state simulation which reduces the need of highly resolved
meshes. The fundamental idea for RANS is that a property can be decomposed into time
averaged value and a fluctuating value. When this concept is applied to governing
equations an additional stress tensor terms appears in the final time averaged governing
equation. There are two different approaches to determine this stress tensor: Reynolds
Stress Model (RSM) and eddy viscosity model. Eddy viscosity model assumes isotropic
turbulence whereas RSM assumes anisotropic turbulent behaviour. There are two main
types of turbulent models under RANS Modelling: 1) 𝑘 – ω model 2) k – ε model. Lee et
al., (2007), Dixon et al., (2012), Eppinger et al., (2014), Wehinger et al., (2015) and
Wehinger et al., (2016) have successfully used 𝑘 – ω model and achieved good results
for heat transfer, mass transfer and chemical reactions.

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2.4 Solution Methods of Governing Equations

Governing equations for CFD of mass transfer in fixed beds are equations for conservation
of mass and momentum and are represented by following equations:

There are mainly three types of methods to solve these set of governing equations:

1. FEM
2. FVM
3. LBM

FEM is very rarely used for CFD of mass transfer in packed beds and in previous decade only
Motlagh and Hashemabadi, (2008) used FEM for simulation of fluid dynamics and heat
transfer for fixed beds with N=2 and used only 10 cylindrical particles.

2.4.1 Finite Volume Method

Numerical domain is discretized into small volume cells and system of governing
equations are integrated over these finite volume cells giving set of algebraic equations that
can be easily solved. Following equation is integration of governing equation over a volume
cells shown in figure 9. The next equation is the algebraic version of the integral equation
obtained after integration over volume cell using many approximations.

∑𝑘 ∮𝑠 𝜌𝜑𝑣. 𝑛𝑑𝑆 = ∑𝑘 ∮𝑠 𝜏𝛻𝜑. 𝑛𝑑𝑆 + 𝑞𝜑,𝑝 ∆𝑉

𝑘 𝑘

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Figure 10 Volume Cells for finite volume method. (Source Jurtz et al., (2019))

As we can see in our tables of the various publications majority of the work done is by using
FVM method. FVM is an ideal method which is most popularly used in works of fixed bed
because of its beneficial characteristics like non-invasive boundary conditions and FVM
conserves mass, energy and momentum by its definition. FVM is more popular than other
methods because of its applicability on unstructured mesh and the development in the domain
of automated meshing algorithms in the last decade.

2.4.2 Lattice Boltzmann Method

LBM unlike FEM and FVM uses completely different underlying perspective which is
based on kinetic theory of gases. Kinetic theory of gases assumes that continuous
mechanical phenomena at macro level are results of statistical averaged effect on
molecular level. Because of numerical limitations out of all molecular interaction only
representative particles are allowed to move on a discrete lattice where exchange of
momentum and energy is achieved by sequential collision step followed by motion of
particles along the lattice.

Figure 11 Lattice Boltzmann Method Depiction (He and Luo, (1997))

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2.5 Sherwood Number Calculations and Results Discussions

Sherwood number is dimensionless representation of mass transfer coefficient in packed
beds. Recently Bale et al., (2017), Bale et al., (2018) and Bale et al., (2019) have
extensively demonstrated effect of following parameters which affect mass transfer
phenomena in packed beds:

1. D/d ratio

2. Schmidt number

3. Reynolds number

4. Wall effects

5. Axial distance and radial distance

After the discretization of NS equations, set of algebraic equations are solved by various
methods of linear algebra and concentration and velocity profiles are generated. Taking the
reference of Bale et al., (2018) following solution strategy is adopted in majority of the recent
publications which use DNS as mode of simulation. Bale et al., (2018) separately solves
continuity, momentum equations and species transport equations. In the first step only
continuity and momentum equation is solved and in the second step species transport
equation is solved by assigning saturation values once the convergence of continuity and
momentum is achieved. Following are typical assumptions and boundary conditions used:

Boundary conditions(hydrodynamics)

1. Velocity inlet boundary condition

2. Outflow boundary condition

3. No Slip Boundary condition on surface of particles and column wall.

Boundary conditions (mass transfer)

1. Concentration of solute at inlet zero

2. Zero normal gradient condition at outlet

3. Saturation concentration at the particle surface

Assumptions for the simulation

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1. Steady state conditions

2. Decoupling of hydrodynamics and mass transfer

Once the concentration profiles generated both local and Overall Sherwood number can be
calculated as follows.

2.5.1 Overall Sherwood Number: Overall Sherwood Number is calculated by following

𝑘𝑜 𝑑 𝐹 𝐶 −𝐶
formula 𝑆ℎ𝑜 = and 𝑘𝑜 = 𝑆 𝑙𝑛 𝐶 𝐴,𝑠−𝐶 𝐴,𝑖𝑛 where
𝐷𝐴,𝑓 𝑡𝑜𝑡𝑎𝑙 𝐴,𝑠 𝐴,𝑜𝑢𝑡

𝐶𝐴,𝑠 is surface saturated concentration

𝐶𝐴,𝑖𝑛 is inlet concentration to the bed and 𝐶𝐴,𝑜𝑢𝑡 is outlet concentration

𝑆ℎ𝑜 is overall Sherwood number

𝑘𝑜 is overall mass transfer coefficient

𝐷𝐴,𝑓 is fluid diffusivity coefficient

𝑆𝑡𝑜𝑡𝑎𝑙 total surface area of the randomly packed particles

𝐹 denotes total volumetric flow rate in PBC

Out of all these quantities only 𝐶𝐴,𝑜𝑢𝑡 is calculated by simulation rest all parameters are
known values. After getting 𝐶𝐴,𝑜𝑢𝑡 , overall mass transfer is found out from the above given
formula and then overall Sherwood number can be found out.

2.5.2 Local Sherwood Number:

Local Sherwood number is given by following formula

𝜕𝐶𝐴,𝑓
𝑘𝑙 𝑑 𝜔 − ∬𝑆 (𝐷𝐴,𝑓 )𝑑𝑆
𝜕𝑟
𝑆ℎ𝑜 = where 𝑘𝑙 = where 𝜔 = 2 and 𝜑 = (𝐶𝐴,𝑠 − 𝐶𝐴,𝑓 )
𝐷𝐴,𝑓 𝜑 4𝜋𝑅𝑝

Calculation of 𝐶𝐴,𝑓 is the biggest concern which is addressed by Deen and Kuipers, (2014a) by
defining locally defined bulk concentration given by following formula

𝑟
Where 𝑔(𝑟) = exp [−(𝑅 )] , Where 𝑙 = 2 ∗ (1 + 𝛽)𝑅𝑝 , where it is observed that volume
𝑝

averaged concentration of species A steadily decreases with increasing β as value of

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concentration steadily decreases from the surface of any particle. 𝑙 is the dimension of cube
around any spherical particle and Value at which the volume averaged concentration
converges with respect to β is considered as the bulk concentration around that particle.
𝑙 = 2(1 + 𝛽)𝑅𝑝

Figure 12 Representation for bulk average concentration

2.5.3 Result comparison for random and idealized particle arrangements

Random arranged particles(voidage=0.57) Regularly arranged particle

Source: Bale and Joshi (2019) Source: Kloker and Kenig(2005)

Figure 13 Comparison of Sherwood number for idealized and random arrangements

𝑘𝑜 𝜗
Where 𝐽′ = (𝐷 𝑓 )0.58 is the 𝐽′ factor dimension number which can be compared with
𝐿 𝐴,𝑓

experimental values. Regular arrangements have higher J factor because void fraction of
regular arrangements FCC (32%) and BCC (26%) is lower than Wilson 1963 (43.1%),
Wilson 1966 a (43.6%) and Wilson 1966 b (40.1%) which results in more intensified and
uniform mixing in FCC and BCC arrangements resulting into higher mass transport. Close
packing in regular arrangements with respect to experimental setup results into higher

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interstitial velocity and high turbulence in comparison to the experiment. High velocity and
turbulence are more favourable to higher mass transfer coefficient which further results into
higher J factor in comparison to the experimental setup. On the other hand for random
arrangements prefixed void fraction equal to experiments are set which give almost identical
results for both experiments and simulations. Except Klöker et al., (2005) recently almost all
the publications in this domain have used mainly random particle arrangements.

2.5.4 Wall effects on Sherwood Number and local mass transfer coefficient

Figure 14 Effect of wall and Schmidt number on Sherwood number (Bale and Joshi
(2019))

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Figure 15 Effect of wall on mass transfer coefficient (Deen and Kuipers, (2014))

Figure 14 overall Sherwood number increases with Reynolds number mass flux increases
which decreases the average bulk concentration inside the packed bed. Hence the difference
between surface concentration and average bulk concentration increases with increase in
Reynolds number which increases overall Sherwood number. Second observation is that
slope of the graph between Sherwood number and Reynolds number is low for low Schmidt
number and high for higher Schmidt number. Reason for this is that at Sc and Re <=100
diffusion is dominant and increasing mass flux does not produce much difference between
surface concentration and average bulk concentration resulting into lower slope and converse
is also true. Figure 15 clearly shows that near the walls local mass transfer coefficient are
higher because of a preferred pathway for the fluid which increases local Reynolds number
around particles near wall resulting into higher local mass transfer phenomena.

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2.5.5 Effect of D/d on Sherwood number

Increase of slope with D/d

Figure 16 Effect of D/d on Sherwood number (Bale et al., (2017))

From the above graph we see that till D/d=10.8 slope of Sherwood number
versus Reynolds number increases but after that there is no change in slope which shows
that effect of confining wall on mass transfer process exists till D/d=10.8 beyond which
wall effect ceases to exist. From the above analysis it can be inferred that D/d has a
significant effort on the Sherwood number and hence on the performance of the bed.

2.5.6 End effects

Figure 16 shows that graph of void fraction with the axial distance of a packed bed
can be divided into three parts. Left most part shows the effect of flat bottom on the packing
fraction, right most part shows the effect of top layer packing and middle part represents the
steady void fraction in the middle portion of a packed bed. Due to flat bottom large interstitial
portion is vacant and hence fluctuation in void fraction results into fluctuated mass transfer
through those voids. Similarly, at the top part absence of a layer of spherical particles results
into loose packing at the top which results into sudden increase of void fraction. Since mass
transfer is a function of void fraction and because of these end effects overall mass transfer
and hence the Sherwood number get affected. Another observation is that for D/d<=10.8

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fluctuations of void fraction even in middle portion of bed are large which results into
fluctuations in Sherwood number as well.

D/d=4, Re=100
D/d=11, Re=100

Figure 17 End effect on void fraction (Bale et al., (2018))

2.5.7 Distribution of Sherwood number with Reynolds number

Increase of spread

Figure 18 Distribution of Sherwood number with Reynold number (Bale et al., (2019))

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Above figure clearly shows that as Reynold number increases spread of the Sherwood
number increases because the variance of distribution of Reynold number at different points
with average Reynold number increases resulting into same trend by Sherwood number.
Increase of spread shows that difference between lows and highs of Sherwood number
increases with increasing Reynold number.

3. SUMMARY
CFD of mass transfer in packed beds is an important alternative for costly experiments and
very important to find out both local and overall Sherwood numbers, fundamentally
understand the mass transfer phenomena locally in the packed bed and by using this
knowledge to accurately design packed beds. Over the years packed beds have been used in
many applications like solid catalysed heterogeneous reactions, gas absorption, stripping,
distillation, chromatographic separation and ion exchange processes. Design of packed beds
before CFD was done by using various correlation and conventional approaches which
ignored wall effects, end effects, local effects, radial and axial variations but with the use of
CFD more accurate predictions of Sherwood number is possible because CFD has the ability
to carry out virtual experiments close to real physical experimentations. Finite volume
method is the most prominent for simulation of packed beds and in majority of the literature
Direct numerical simulation is used to avoid any sub-grid modelling. But DNS is
computationally very expensive but with the advent of high computational facilities it has
become to simulate a section of packed beds by activating few particles. Random packing
generation has been automated recently and can be done by DEM-CFD through use of
commercial software like ANSYS-FLUENT/CFX etc. For low D/d ratio conventional
approaches fail to describe the process and very less number of experiments done in this
regime. CFD can be effectively used to create Sherwood numbers where there are
experimental gaps and recently it is being increasingly used to design packed beds with
higher accuracy. Not only mass transfer but coupled heat and mass transfer can also be found
using CFD for reactions which are exothermic in nature. CFD can also be used to design new
catalyst and test their mass transfer and heat transfer characteristics to compare different
types of catalysts. CFD methods discussed here can be extended further for incorporation of
intraparticle transport of species and heat transfer and modifications for liquid-solid systems.
There are many challenges to be addressed using CFD for mass transfer in packed beds.

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