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Computational #Uid Dynamics Simulations of #Uid #Ow and Heat Transfer at The Wall) Particle Contact Points in A "Xed-Bed Reactor
Computational #Uid Dynamics Simulations of #Uid #Ow and Heat Transfer at The Wall) Particle Contact Points in A "Xed-Bed Reactor
Abstract
An accurate description of the #uid #ow and heat transfer within a "xed-bed reactor is desirable. The prevailing models of #uid #ow
invoke either a constant velocity (plug-#ow) pro"le, or make use of a single axial velocity component with radial variation across the
tube diameter. However, di$culties in predicting reactor performance and the wide disagreement between e!ective heat transfer
coe$cients suggest that these are oversimpli"ed pictures of the real-#ow situation. Computational #uid dynamics is a means that
could improve our understanding of "xed-bed #uid #ow and heat transfer, by solving the 3D Navier}Stokes equations. Simulations
are presented for an improved geometry, compared to previous studies, of 10 solid spheres in a tube with a tube-to-particle ratio of
2.43, that includes both particle to particle and also wall to particle contacts. Simulations are also reported with heat generation from
the spheres. The simulation results show strong #ow components towards the wall and away from the wall, thereby transporting heat.
The #ow around the contact points themselves shows stagnant regions, due to the high shear of the solid surfaces. A high velocity
gradient in the radial direction is observed between two layers of spheres, which clearly shows how the heat transfer is increased within
the bed. Regions of back-#ow are also observed, in qualitative agreement with literature experimental studies. 1999 Elsevier
Science Ltd. All rights reserved.
Keywords: Fixed bed; Computational #uid dynamics; Heat transfer; Fluid #ow; Velocity pro"les; Packed-bed reactor
The problem of understanding and predicting the heat Nowadays, "xed-bed reactors are one of the most
transfer and #uid #ow in a "xed-bed reactor is one of commonly-used reactor types in industry. However, even
long-standing. In particular, narrow tubes of low tube- though this reactor has been investigated by many re-
to-particle diameter ratio (N), in the range of 3}8, present searchers over the last 40 years, no consensus over the
di$culties, due to the presence of wall e!ects across the heat transfer behavior is found amongst researchers
entire bed radius. However, such tubes are usually used (Li and Finlayson, 1977; Tsotsas and SchluK nder, 1990;
for reactions with strong heat e!ects, to facilitate removal Vortmeyer and Haidegger, 1991). The reason for this lies
of reaction heat. A recent new approach to this problem in the complexity of the problem and the limitations of
is the use of computational #uid dynamics (CFD) to experimental studies. Over the past decades a lot of
model #uid #ow and heat transfer near the wall, and thus attention has been given to modeling heat transfer behav-
to contribute to improving our understanding of these ior in "xed-bed reactors. Most models that are available
phenomena. in the literature are based on lumping heat transfer mech-
anisms into easier to use models. Today, reactor engin-
eers still prefer to describe the heat transfer behavior
by means of a two-dimensional pseudo-homogeneous
* Corresponding author. Tel.: 001 508 831 5350; fax: 001 508 831
5853; e-mail: agdixon@wpi.edu. model (Vortmeyer and Haidegger, 1991), normally
Presently at Procter and Gamble, European Supply Co., Mechelen, referred to as the standard model, which neglects temper-
Belgium. ature di!erences between the #uid and solid phases. The
0009-2509/99/$ } see front matter 1999 Elsevier Science Ltd. All rights reserved.
PII: S 0 0 0 9 - 2 5 0 9 ( 9 8 ) 0 0 4 4 5 - X
2434 S.A. Logtenberg et al. /Chemical Engineering Science 54 (1999) 2433}2439
overall heat transfer resistance in the bed is described in Previous studies on heat transfer in packings of spheres,
this model by an e!ective radial thermal conductivity k , using CFD, were done by Lloyd and Boehm (1994) and
P
lumping together all heat transfer mechanisms, and in a series of publications by Dalman et al. (1984a,b,
a wall-heat transfer coe$cient h , introduced by Coberly 1986a,b). However, these studies were limited to a 2D
U
and Marshall (1951), to explain the measured &temper- CFD study of a very simpli"ed geometry. A "rst attempt
ature jump' near the wall: to use a 3D CFD approach in a simple geometry of three
spheres was done by Derkx and Dixon (1996).
q "h (¹" !¹ ). (1)
P U P0 U The ensuing 3D CFD studies were for a tube contain-
Although this model is simple, the comparison of experi- ing eight solid spheres with a tube-to-particle ratio of
mental data with model predictions has been quite dis- 2.86 (Logtenberg and Dixon, 1998a,b) using air as a #uid.
couraging over the last four decades. Also the enormous Drawbacks of these studies were the small number of
number of correlations available in the literature, that spheres and the fact that no contact points were used,
predict the e!ective heat transfer parameters, creates con- which may have led to less realistic #ows. In these studies
fusion for the chemical reactor design engineer; i.e. which Nu and k /k values were evaluated at di!erent Re from
U P D
correlation should be used and how accurate is this? the calculated temperatures at di!erent locations in the
Recent reviews (Tsotsas and SchluK nder, 1990; Freiwald bed, by "tting these with the analytical solution of the
and Paterson, 1992) showed that there is still no generally usual two-dimensional pseudo-homogeneous model, us-
accepted answer to the question of how to predict the heat ing a non-linear least-squares analysis. The Nu and
U
transfer behavior in packed bed reactors. The consequence k /k values showed reasonable qualitative agreement
P D
is that expensive pilot plants still have to be built in order with both experimental values and values predicted by
to determine the optimum and safe operating conditions. a model matching theory for e!ective heat transfer para-
An accurate description of the #uid #ow and heat transfer meters (Dixon and Cresswell, 1979). In the "rst study, the
within a "xed-bed reactor is therefore desirable. e!ect of pressure and the magnitude of the wall temper-
The classical models of "xed-bed #uid #ow have usu- ature on the e!ective heat transfer parameters was shown
ally invoked a constant velocity (plug-#ow) pro"le. How- to have no in#uence, which was in qualitative agreement
ever, di$culties in predicting reactor performance and with results from an experimental study (Borman et al.,
the wide range of correlations for e!ective heat transfer 1992). Also, no depth dependence of the Nu and k /k
U P D
coe$cients suggest that this may be an oversimpli"ed was found at Re"131. In the second study, the in#uence
picture of the real-#ow situation. Lately, there seems to of a cooling versus a heating wall was shown to be small
be a growing tendency among researchers to include for high Re, while for low Re a di!erence was found. Also
a single axial velocity component with radial variation the e!ects of the viscosity, conductivity and density vari-
across the tube diameter (Tsotsas and SchluK nder, 1990; ations, as a consequence of temperature variations were
Vortmeyer and Haidegger, 1991; Bey and Eigenberger, studied using a hydrocarbon mixture as the #uid. Results
1997). It has not been demonstrated, however, that such indicated that the temperature pro"le had an in#uence
models represent the real-#ow situation within the "xed on the #uid and heat #ow and thus on Nu and k /k ,
U P D
bed. Clearly, there is a need for a better fundamental although at high Re numbers the in#uence became less.
understanding of #ow patterns and heat transfer in "xed- However, in this geometry the spheres did not touch each
bed reactors. Recently, magnetic resonance imaging other nor the wall.
(MRI) has been used to map the velocity contour pro"le In the present paper we discuss a CFD analysis ap-
within a "xed bed (Kutsovsky, et al., 1996; Sederman et proach, using a "nite element method (FEM), to study an
al., 1997) which appears to be a very promising approach. improved geometry of 10 spheres with N"2.43, that
A disadvantage of this technique is that it is not capable of includes both particle to particle and also wall to particle
investigating the temperature pro"le within the bed. CFD contacts, which is a more realistic representation.
is a tool with the potential to lead to better understanding The focus of this paper will be the #ow and temperature
of the #ow and heat transfer behavior in these reactors. pro"le within the bed, especially near the sphere-wall
contact points. The interaction of the #ow pro"le with
1.2. Computational yuid dynamics the temperature will be discussed to get a better funda-
mental insight into the #ow and heat transfer character-
CFD is a fast growing "eld for the study of #uid #ow istics in "xed-bed reactors. Additionally, results will be
and heat transfer. A recent review of the capabilities of presented for Nu values and k /k values at di!erent Re.
U P D
CFD for chemical reaction engineering has been given by
Harris et al. (1996). To apply CFD in a very complex
problem, like a "xed-bed reactor, is however, still very 2. Model analysis
di$cult. Some of the reasons for this are the high gradi-
ents and the creation of the grid or mesh near the contact The Navier}Stokes equations for steady-state #uid
points of two spheres and/or a sphere and the wall. #ow, together with the steady-state energy balance, were
S.A. Logtenberg et al. /Chemical Engineering Science 54 (1999) 2433}2439 2435
solved using a commercially available "nite element not become too large in this area, which could lead to
code, ANSYS (version 5.3, Swanson Analysis Systems). instability of the solution. A "ner mesh was used in the
The code includes modules for model generation, solu- vicinity of the spheres and the wall. The total number of
tion of the #uid #ow and energy equations and post- elements that was used in this study was approximately
processing. Details of the numerical methods used and 252,000. The shape of the elements were three-dimen-
other speci"cs of the "nite element method have been sional 4-node tetrahedra.
given in a previous publication (Derkx and Dixon, 1996).
2.2. CFD model equations
2.1. CFD geometry model
The #uid was taken to be incompressible, Newtonian,
The geometry for this study consisted of four layers as and in steady-state laminar or in steady-state turbulent
shown in Fig. 1, where the "rst layer had one particle on #ow depending on the value of Re. All #uid properties
the center-line of the column, the next two layers each were made temperature dependent. The ideal gas law was
had four particles and the last layer had one particle on used for the density temperature dependency and Suther-
the center-line again. In this geometry the spheres did land's law was used for thermal conductivity and viscos-
contact each other and the wall. In order not to run into ity temperature dependencies. Air was chosen as the
di$culty with the numerical solution of the geometry standard #uid, for which the constants were available in
and to make sure the mesh around the contact points was the ANSYS database. The following boundary condi-
"ne enough and could actually be created, the mesh was tions were applied to the model:
manually manipulated by including additional circle
(1) a constant temperature and velocity at the inlet;
lines around the contact points.
(2) a constant temperature at the wall;
The model tube had a total length of 0.20 m and
(3) a no slip velocity condition around the spheres and at
a diameter of 0.12 m. The spheres were of 0.0494 m dia-
the wall.
meter, giving N equal to 2.43. The center locations of the
spheres were set at the following positions (0, 0, 0.0347), For the simulation of heat generation from the spheres
($0.0248, $0.0248, 0.0695), ($0.0350724, 0, 0.11098), with a cooled wall, a constant temperature was assigned
(0, $0.0350724, 0.11098) and (0, 0, 0.146) with all coordi- to the surfaces of the spheres.
nates in SI units. The tube was extended after the last When the turbulent model should be activated was
sphere (see Fig. 1) in order to allow the #ow to approxim- uncertain, because there is no reliable guideline available
ately develop before it exited. Also a small extension was for the laminar/turbulent #ow transition for complex
used at the inlet (see Fig. 1) so that velocity gradients did geometries, like a "xed-bed reactor. So in most cases the
laminar and the turbulent #ow solutions were both cal-
culated so that a comparison could be made. Studies to
determine at what Reynolds number the turbulent eddies
start to form in a "xed-bed reactor were done by Jolls
and Hanratty (1966). They found that at Reynolds num-
bers between 60 and 130 turbulence became visible. To-
bis and Ziolkowski (1988) stated that a transition from
laminar to turbulent #ow occured at Re"100. These
results could be used as an indication of when the turbu-
lence model should be activated. Also, which turbulence
model should be used for a speci"c geometry is a subject
which has still not been resolved. A recent review (Brad-
shaw et al., 1996) showed that none of the available
turbulence models was capable of predicting the full
range of #ows in complex (strongly non-equilibrium)
#ows to good engineering accuracy, but stress-transport
models seemed to perform best. In this study the stan-
dard k-e model was used, because it was the only avail-
able turbulence model in ANSYS/FLOTRAN.
, "
I!
I\ "
Convergence Monitor" G G ,
"
I "
G G
where
is v , v , v , P or ¹.
G V W X
It must be clear that there is no single exact answer to
the nonlinear 3D Navier}Stokes equations, especially in
complex geometries, since nature does not guarantee that
a single exact answer will exist. Problems which are
oscillatory in nature (e.g. vortex shedding behind
a sphere) may not yield stationary results from a steady-
state solution algorithm. It is important that the mass
and energy balances are solved within acceptable limits,
in this study set at 5%. It appeared that at higher Re the
solution became more unstable, which could indicate
unstable eddies or vortex shedding behind or in between
the spheres.
Fig. 2. Velocity vector plots of a vertical slice near wall}particle contact
points at di!erent Re.
thereby causing the well-known &temperature jump' near pro"le is penetrating the bed very rapidly. However, just
the wall. So, due to the &side stepping' of #uid #ow, above this point the temperature pro"le is &pushed back'
especially in the radial direction, and the shape and due to the strong #ow that comes from the middle of the
constraint of the wall, a strong axial #ow is created near bed. One can clearly see that values for Nu will change
U
the wall. This is also facilitated by the higher void frac- with the bed height and will depend on the structure and
tion at the wall. However, at low Re this does not occur, #ow pro"le near the wall. One unique wall-heat transfer
which may provide a partial explanation for the fact that coe$cient for the whole bed seems, therefore, an ap-
the heat transfer at low to moderate Re is not well proach that is not really realistic, but which may be
understood. At what Re exactly this transition occurs will a practical necessity. The temperature contour plots
probably vary for each system, depending on the #uid, show the strong interaction of the temperature pro"le
solid material, temperature range and geometry struc- with the #uid #ow pattern.
ture. In this system or geometry the transition occurs just
above Re"182. Also, it must be clear that if the 3.2. Nu and k /k values
U P D
Reynolds numbers increase, the convective heat trans-
port will automatically increase due to an increase in the For the calculations of Nu and k /k , k was kept as
U P D D
magnitude of the velocity. a constant reference value (k "0.03) and for the calcu-
D
In Fig. 3 temperature contour plots are shown for the lation for Re the mass #ux G"ov and the average values
same slice as in Fig. 2, to demonstrate how the temper- for the viscosity in the bed were used. In Fig. 4a values for
ature "eld was changing with the #ow rate. The darkness k /k and in Fig. 4b values for Nu are shown at di!erent
P D U
is an indication of the magnitude of the temperature, with Re, which was generated by a method similar to that used
the transition from black to white corresponding to the in previous studies (Logtenberg and Dixon, 1998a, b).
temperature range from 600 to 300 K. The temperature The predictions of a frequently-used model for the e!ec-
discontinuities are the consequence of averaging temper- tive heat transfer parameters (Dixon and Cresswell, 1979)
atures in the inside of an element from the calculated are included for reference. The 95% con"dence intervals
temperatures of the nodes of that element, as well as the are not shown in these "gures, since they were smaller
choice of the contour values. The contour plots were than the sizes of the symbols. This is due to "tting to so
made at Re"42, 182, 801 and 3344, similar to Fig. 2. It many &data' points. Values for both the laminar and
can be seen that the temperature pro"le is not totally turbulent solutions are shown, for the axially-dispersed
symmetrical at the two high Re numbers. This could be plug-#ow (ADPF) model, for Re between 20 and 182, to
the consequence of round-o! errors or instabilities that show the in#uence of the choice of laminar or turbulent
come from unstable eddies within the bed. Just below the #ow on the values of Nu and k /k .
U P D
height where the particles of layer two and layer three In Fig. 4a, where k /k is plotted versus Re, the values
P D
touch each other, it can be seen that the heat transfer show reasonable agreement with the e!ective parameter
near the wall is very good, because the temperature predictions. In Fig. 4b, where Nu versus Re is plotted,
U N
Fig. 3. Temperature contour plots of a vertical slice near the wall}particle contact points at various Re.
2438 S.A. Logtenberg et al. /Chemical Engineering Science 54 (1999) 2433}2439