Chemical Engineering Science 57 (2002) 1735 – 1752

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CFD analysis of turbulence non-homogeneity in mixing vessels

A two-compartment model
A. H. Alexopoulosa , D. Maggiorisa , C. Kiparissidesa; b; ∗
a Chemical Process Engineering Research Institute, Aristotle University of Thessaloniki, P.O. Box 472, 540 06 Thessaloniki, Greece
b Department of Chemical Engineering, Aristotle University of Thessaloniki, P.O. Box 472, 540 06 Thessaloniki, Greece
Received 3 May 2001; accepted 5 November 2001

Abstract

A two-compartment model has been developed for calculating the droplet=particle size distribution in suspension polymerization reactors
by taking into account the large spatial variations of the turbulent kinetic energy and its dissipation rate in the vessel. The two-compartment
model comprised two mixing zones, namely an impeller zone of high local energy dissipation rates and a circulation zone of low kinetic
energy. Computational 3uid dynamics (CFD) was employed for generating the spatial distribution of energy dissipation rates within an
unba4ed mixing vessel agitated by a 3at two-blade impeller. A general methodology was developed for extracting, from the results
of the CFD simulations, the volume ratio of the impeller over the circulation zone, the ratio of the average turbulent dissipation rates
in the two zones, and the exchange 3ow rate between the two compartments. The e5ect of agitation rate, continuous phase viscosity,
impeller diameter, and mixing vessel scale on the two-compartment model parameters was elucidated. The two-compartment model was
then applied to a non-homogeneous liquid–liquid dispersion process to calculate the time evolution of the droplet size distribution in the
mixing vessel. An excellent agreement was obtained between theoretical and experimental results on droplet size distributions obtained
from a laboratory-scale reactor operated over a wide range of experimental conditions. ? 2002 Published by Elsevier Science Ltd.

Keywords: CFD; Mixing; Compartment; Population

1. Introduction emphasis has been placed on the determination of integrated

Mixing of single- and multi-phase 3uids is frequently per-
formed in stirred tanks which is one of the most basic unit
operations in the chemical and bio-technology industries in
applications such as: liquid–liquid contactors, particle and
droplet suspensions, polymer reactors, etc. An understand-
ing of the 3ow behavior within the stirred vessel is essential
for equipment design, process scale-up, energy conserva-
tion, and product quality control and can only be achieved
by simulation and analysis of the multi-scale complex 3uid
dynamics involved in the mixing process.
Traditional methods employed in the design of stirred
tanks have been based on empirical techniques which are
useful mostly for obtaining approximations to general bulk
behavior such as impeller power consumption, impeller
discharge 3ow, circulation time, etc. Consequently, most
∗
Corresponding author. Department of Chemical Engineering, Aristotle
University of Thessaloniki, P.O. Box 472, Thessaloniki 540 06, Greece.
Tel.: +30-31-99-6211; fax: +30-31-99-6198.
E-mail address: cypress@alexandros.cperi.certh.gr (C. Kiparissides).
dimensionless quantities such as the power number, NP , and
the 3ow number, NQ . However, these methods provide no
information about 3ow patterns, mixing mechanisms, or ho-
mogeneity of the stirred vessel, all of which may be crucial
to the success of the mixing process.
Experimental approaches to understand the 3ow behavior
in mixing vessels are useful but the unsteady nature of tur-
bulent 3ow, the complex impeller blade geometry, and the
relative motion among 3uid elements combine to make
quantitative measurements and 3ow visualization both ex-
pensive and time-consuming. Furthermore, experimental
methods can neither cover all relevant parameters involved
in the mixing process nor achieve the desired degree of spa-
tial resolution within the stirred vessel. For these reasons,
theoretical techniques, especially computational 3uid dy-
namics (CFD) have rapidly developed into a useful tool for
gaining insights into the details of complex mixing 3ows.
CFD simulations of turbulent 3ows provide a wealth of
information (e.g. velocity vectors, turbulent kinetic energy,
energy dissipation rate, etc.) at di5erent positions. Detailed
analysis of the large amount of data generated by CFD

0009-2509/02/$ - see front matter ? 2002 Published by Elsevier Science Ltd.

PII: S 0 0 0 9 - 2 5 0 9 ( 0 2 ) 0 0 0 5 3 - 2
1736 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752
simulations can reveal 3ow behavior, circulation patterns,
vortex structures and, at a smaller scale, turbulence intensity,
dissipation rates, Reynolds stresses, etc. Most CFD simula-
tions are based on transport turbulence models of the aver-
aged Navier–Stokes equations which have been extensively
reviewed in the past (Rodi, 1980; Markatos, 1986). The k–
 turbulence model is frequently preferred in engineering
practice and represents the basis of most commercial CFD
software available today. It has been extensively tested in a
variety of di5erent 3ows, is numerically robust, and compu-
tationally less expensive than more advanced models such
as the Reynolds mean stress (RMS) model. The k– model
su5ers from certain inherent shortcomings, notably in de-
scribing curvilinear and highly swirling 3ows, but, when
properly used, can reveal important information of mixing
3ows.
Single-phase turbulent 3ow in agitated vessels has been
the subject of numerous theoretical and numerical inves-
tigations. The application of CFD simulations to stirred
tanks has been reviewed by Placek, Tavlarides, Aminth, and
Font (1986), Kresta and Wood (1991), Harris et al. (1996),
and Vivaldo-Lima, Wood, and Penlidis (1997), and is only
brie3y summarized here.
Three-dimensional CFD simulations of turbulent 3ow in
ba4ed mixing tanks have been reported by many authors
using smoothed boundary conditions on the impeller swept
surface. These boundary conditions can be determined either
from experimental data (Middleton, Pierce, & Lynch, 1986;
Ranade, Joshi, & Marante, 1989) or by vortex models of
the impeller discharge 3ow (Placek et al., 1986; Kresta &
Wood, 1991). CFD simulations have also been performed in
a rotating frame of reference where the impeller is assumed
to be stationary (Hutchings, Weetman, & Patel, 1989). This
method is especially suitable for unba4ed vessels (Dong,
Johansen, & Engh, 1994a, b) where the outer-wall boundary
conditions are easily deKned.
Full three-dimensional CFD simulations of stirred tanks
resolving both the impeller motion and the stationary ba4es
have been conducted using either the time-dependent slid-
ing mesh technique (Perng & Murthy, 1992; Luo, Gosman,
Issa, Middleton, & Fitzgerald, 1993; Harris et al., 1996) or
the time-averaged inner–outer grid method (Brucato, Cio-
falo, GrisaK, & Micale, 1994; Harris et al., 1996). Recently,
large-eddy simulations were used to describe the 3ow in a
ba4ed stirred tank (Derksen & Van der Akker, 1999). Fi-
nally, Tanguy, Thibault, De La Fuente, Espinosa-Solares,
and Tecante (1997) has presented an alternative approach,
which utilized imbedded Knite elements to represent im-
pellers with a complex geometry.
CFD simulations of non-Newtonian 3uids are also of ma-
jor interest. Viscosity and rheological behavior may evolve
with time due to chemical or physical changes in the agi-
tated system. The magnitude and localization of the energy
dissipation rates have been found to be dependent on the vis-
cosity and the rheological type of 3uid (Xuereb & Bertrand,
1996).
Armenante and Chou (1996) and Harris et al. (1996) re-
ported comparisons between di5erent turbulence models and
experiments. The k– models produced the best predictions
of axial mean velocities while signiKcantly better tangen-
tial velocities were obtained by the RMS model. The k–
model overpredicted the value of the turbulent kinetic en-
ergy, k, in mixing vessels equipped with 3at blade impellers
(also noted in Dong et al., 1994b). On the other hand, when
pitched blade impellers were used, the k– model under-
predicted k by an order of magnitude producing unrealis-
tic swirl patterns (also noted by Fokema, Kresta, & Wood,
1994). Commercial codes for the inner–outer method and
the sliding-mesh technique were also compared to the im-
peller boundary condition methods (Harris et al., 1996) but
produced only marginally better results.
Based on the published simulations, one can conclude
that commercial CFD codes employing the k– turbulence
model can give fairly accurate results for mean axial and
radial velocities but are not as successful in resolving the
swirl patterns and the tangential velocity components. De-
pending on impeller type, the turbulence characteristics k
and  can be signiKcantly underpredicted or overpredicted.
More advanced turbulence models such as the RMS method
produce only marginally better results. Therefore, the ac-
curate quantitative prediction of local values of  by CFD
simulations is not at present possible. However, as it will
be demonstrated in this paper, the two-compartment model
depends on the ratio of compartment-averaged energy dissi-
pation rates. This ratio is signiKcantly less sensitive to local
errors in the energy dissipation rate, and is thus susceptible
only to qualitative di5erences in the determined values of .
A key issue in many industrial processes involving stirred
tanks is the quality and homogeneity of mixing. In a wide
range of mixing applications reported in the literature, the
entire stirred vessel is treated as a Keld of homogeneous
isotropic turbulence, implying perfect macromixing and sta-
tistical homogeneity of the vessel content. However, it is
well known from both experimental measurements and CFD
simulations that the turbulent 3ow Keld is far from homoge-
neous. SigniKcant variations exist in the state of turbulence
at di5erent positions within the vessel, especially when com-
paring the impeller region to the remaining mixing vessel
(see Section 4). These variations give rise to substantial dif-
ferences in the local energy dissipation rate and thus, in the
macroscopic and microscopic 3ow characteristics. Although
for some problems the assumption of homogeneity may be
adequate, for most applications the non-homogeneous na-
ture of the turbulent 3ow must be considered to achieve re-
alistic models of the mixing 3ow.
In the present work, a two-compartment model is for-
mulated which accounts for the non-homogeneities of the
turbulent 3ow Keld in the simplest possible manner. The
two-compartment model parameters are identiKed and the
application of the two-compartment model to a general
non-homogeneous process, which depends on the local
energy dissipation rate, is outlined in Section 2.
 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752
CFD simulations were conducted using the commercial
package FLUENT (version 4.32) with the k– turbulence
model to simulate the turbulent 3ow in a pilot plant reac-
tor for di5erent vessel scales, impeller diameters, and di5er-
ent operating conditions (agitation rate and viscosity) (Sec-
tion 3). A general methodology for the determination of the
two-compartment parameters depending on the concept of
the volume density distribution of the energy dissipation rate
is described in Section 4. Previous attempts reported in the
literature to deKne the impeller compartment and to deter-
mine the compartment parameters are also reviewed.
In Section 5 the volume density distribution of the energy
dissipation rate, the cumulative dissipated energy, and the
relationship between the two-compartment parameters are
determined. A characteristic point is identiKed in the cumu-
lative dissipated energy curve that is shown to correspond
to the impeller compartment that extends up to the vessel
wall. Based on this deKnition of the impeller compartment,
the two-compartment parameters are determined at di5erent
agitation rates, viscosities, impeller diameters, and vessel
scale.
An example of the application of the two-compartment
model to a non-homogeneous mixing problem is presented
in Section 6. A non-homogeneous stirred tank agitated by
a two-blade impeller containing a liquid=liquid dispersion
is simulated using the two-compartment method and the
drop size distributions are determined in both impeller and
circulation compartments. The two-compartment model pre-
dictions are demonstrated to compare well against the ex-
perimental data at di5erent agitation rates.
2. Two-compartment representation
Compartment models have proven to be a very useful tool
in chemical engineering in simulating various manufactur-
ing processes. The compartmentalization of a non-ideal unit
operation typically transforms a continuously varying quan-
tity to a quantity which is constant within a series of ideal
compartments or zones thus simplifying the problem signif-
icantly. Compartment models have been used to simulate
non-ideal reactor vessels with a combination of elementary
ideal reactors: for example Cui, Van der Lans, Noorman,
and Luyben (1996) simulated a multi-impeller bio-reactor
with a series of single-impeller compartments connected by
axial exchange 3ows between the compartments. For stirred
reactors, this approach has led to segregation mixing models
which can describe micro- and macro-mixing non-idealities
within the vessel (Baldyga & Bourne, 1992).
Compartment models of non-ideal mixing 3ows in agi-
tated tanks are based on a characteristic non-homogeneous
= Vimp =Vcir (3)
property of the turbulent 3ow. Although di5erent properties
can be used, the most characteristic property of turbulent
3ow that determines many mixing processes is the turbulent
kinetic energy dissipation rate, . The energy dissipation rate
a5ects micromixing and the rates of heat and mass trans-
1737
fer, crucial in reactive systems. Large localized energy dis-
sipation rates can cause cellular damage and reduced yield
in bio-reactors. Furthermore, two-phase process character-
istics such as drop size distributions, interfacial area, and
gas-holdup are strongly dependent on the distribution of the
energy dissipation rate.
Numerous measurements over the past decades have
shown that the turbulence intensity is extremely high near
the impeller, whereas the rest of the vessel is relatively calm.
The energy dissipation rate may vary by a few orders of
magnitude within the mixing vessel. Baldyga, Podogorska,
and Pohorecki (1995) have used a zonal approach to sim-
ulate the non-homogeneous mixing in a stirred reactor and
its e5ect on the population balance of crystal size distri-
butions. Alopaeus, Koskinen, and Keskinen (1999) used a
multi-zone approach with compartment energy dissipation
rates and exchange 3ows determined from the compart-
ment model of Bourne and Yu (1994). The compartment
volumes were arbitrarily deKned and the compartment pa-
rameters were assumed to remain constant with changes in
the agitation rate and the mixing vessel=impeller design.
Considering the discrepancies in the existing experi-
mental data concerning the amount of energy dissipated
in each zone, the simplest possible representation of a
non-homogeneous turbulent stirred vessel is to consider just
two homogeneous compartments: a small region around
the impeller characterized by large energy dissipation rates
and turbulence intensities and a larger circulation region far
from the impeller, where the turbulent 3ow Keld is nearly
homogeneous and the dissipation rate is small. Fig. 1 de-
picts the impeller and circulation compartments of volumes
Vimp and Vcir possessing di5erent values of average energy
dissipation per unit mass, Nimp and Ncir , respectively. Fluid is
exchanged between impeller and circulation compartments
by an exchange 3ow rate Q which depends on the agitation
rate, the vessel geometry, and especially the impeller type
and diameter.
The overall average dissipation rate, , N and the total ves-
sel volume, Vtot , can be expressed as functions of the cor-
responding compartment parameters through the following
conservation equations:
V
N tot = Nimp Vimp + Ncir Vcir (1)
and
Vtot = Vimp + Vcir (2)
assuming constant density within the vessel. The compart-
ment volume and dissipation rates can be combined into the
following two ratios:
= Nimp = Ncir and
which represent the level of non-homogeneity and the extent
of segregation of the mixing 3ow within the vessel. Thus,
both the compartment volumes and energy dissipation rates
can be expressed in terms of the mixing vessel values, Vtot
1738 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752

Circulation
Zone
Q

ε imp, Vimp
Impeller Zone
ε cir , Vcir
ε = ε(r,z,θ), Vtot=Vimp+Vcir

Fig. 1. Two-compartment model representation of a non-homogeneous mixing tank.

and ,
N and the aforementioned ratios: to the two-compartment model, the spatial non-homogeneity
in  is represented by the two average values: imp and cir
Vimp =
Vtot =(1 +
); (4) in the impeller and circulation compartments, respectively.
The time variation of these compartment values must be
Vcir = Vtot =(1 +
); (5) based on the compartment volumes and energy dissipation
rates and take into account the exchange 3ow rate between
Nimp =  (1
N +
)=(1 +
); (6) compartments:
dimp
= f(Nimp ; imp ) + (Qcir − Qimp )=Vimp ; (10)
Ncir = (1
N +
)=(1 +
): (7) dt
dcir
For a given mixing vessel, the total volume Vtot is = f(Ncir ; cir ) + (Qimp − Qcir )=Vcir ; (11)
known and the average energy dissipation rate of the dt
two-compartment model N can be estimated by the following with the compartment dissipation rates and volumes deter-
empirical relationship for the average dissipation rate ave : mined from Eqs. (4) – (7). The average value of the prop-
3 erty  in the mixing vessel is obtained by combining the
N ≈ ave = NP Ṅ DI5 =Vtot ; (8) compartment values:
where NP , Ṅ , and DI are the power number, the impeller N = (Vcir cir + Vtot imp )=Vtot : (12)
rotation rate, and the impeller diameter, respectively. There-
fore, the two-compartment ratios and
together with the A special case is often considered where the mixing vessel
compartment exchange 3ow rate Q, comprise the parame- is non-homogeneous in  but homogeneous in  (Tsouris &
ters of the two-compartment model. Tavlarides, 1994) resulting in the following expression:
d
1
= f(Nimp ; ) + f(Ncir ; ): (13)
2.1. Application of the compartment model to a dt 1+
1+

non-homogeneous problem
The application of the two-compartment model to a gen-
eral non-homogeneous problem is straightforward. For an
ideal (homogeneous) mixing vessel, the time-evolution of
any extensive property, , dependent on the energy dissipa-
tion rate, , can be simply written as:
d
= f(;N );
dt
where the function f(; ) describes the rate of change of 
within a mixing vessel of energy dissipation rate .
For a non-ideal mixing vessel, the energy dissipation
rate is non-homogeneous and can result in a transient
and Q
non-homogeneity in  within the mixing vessel. According
However, this intermediate case can only be applied when
homogeneity in  is assured.
Eqs. (10) and (11) assume that the rate of change, f(; ),
is deKned over all values of  and  encountered in the mix-
ing vessel. However, the physical mechanisms that domi-
nate in di5erent regions within the mixing vessel may be
di5erent because of the large spatial variation of . In such
cases, alternate expressions for f(; ) must be considered
(9)
separately for each compartment.
2.2. Determination of the two-compartment parameters
The speciKc values of the parameters ,
completely specify the two-compartment model used to
 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752
represent the non-homogeneity of the turbulent 3ow-Keld
in a mixing tank. The two-compartment mixing model can
be used in conjunction with other models (reaction kinetics,
population balances, etc.) which contain their own set of pa-
rameters. To avoid an increase in the number of parameters,
the two-compartment parameters need to be determined by
an independent method.
The determination of the two-compartment parameters
from experiments can be achieved only with great e5ort. The
experimental determination involves diQcult measurements
of local energy dissipation rates (requiring the simultane-
ous determination of nine independent velocity gradients at
each measuring point) over the entire volume of the mix-
ing vessel (including the region swept by the impeller) and
the estimation of the exchange 3ow rate over the boundary
that separates the impeller and circulation compartments. In
recent compartment models (Tsouris & Tavlarides, 1994),
experimental estimates for and
were used which were
limited in both accuracy and applicability as the compart-
ment parameters vary signiKcantly for di5erent mixing ves-
sels, impellers, and di5erent agitation rates. In addition to
the above limitations, we also have the problem of properly
de8ning the impeller compartment experimentally because
di5erent deKnitions of the impeller compartment will result
in di5erent values of the two-compartment parameters ,
,
and Q.
The impeller discharge 3ow rate QI can be approximated
from empirical expressions such as (Holmes, Voncken, &
Dekker, 1964; Nienow & Miles, 1971):
QI = NQ Ṅ DI3 ; (14)
where NQ is the dimensionless impeller pumping capacity.
In general, the impeller discharge 3ow rate is expected to
be larger than the compartment exchange 3ow rate Q due
to internal circulation within each compartment. Indeed, the
exchange 3ow rate Q obtained from the CFD simulations
conducted in this work was consistently smaller than the
impeller discharge 3ow rate.
Because of the limitations of both experimental and em-
pirical approaches stated above, CFD simulations were used
to determine the values of the two-compartment parameters
and to elucidate their dependence on agitation rate, viscos-
ity, vessel scale and impeller diameter. The CFD simula-
tions are described in the following section and the method-
ology for obtaining the two-compartment parameters from
the CFD results is presented in detail in Section 4.
3. CFD simulations of turbulent ows in mixing vessels
CFD simulations of turbulent mixing 3ows, which typi-
cally involve two phases, are still in the early stage of devel-
opment. Both, the interaction of the dispersed phase with the
turbulent eddies and the processes of droplet breakage and
coalescence are complicated issues (Lewalle, Tavlarides, &
Jairazbhoy, 1987). Due to this reason, CFD simulations have
1739
DT =15.4cm
1.43 cm
2.8 cm
H=28 cm
W=2.2 cm
3.5 cm
DI =12.7 cm
Fig. 2. Geometry of mixing vessel used for the suspension reactor at the
Laboratory of Polymer Reaction Engineering (LPRE).
been limited to cases where the dispersed entities (bubbles,
droplets, particles) retain their identity and have limited
interaction with the turbulent eddies (Gosman, Lekakou,
Politis, Issa, & Looney, 1992; Torvik & Swendsen, 1990).
Recently, Eulerian–Eulerian (van Wachem, Schouten,
Krishna, & van den Bleek, 1998) and Eulerian–Lagrangian
(Pan, Dudokovic, & Chang, 1998) two-phase CFD simu-
lations have been employed for the simulation of bubble
motion and gas-holdup in bubble columns. The need
for complete dimensional description has become clear
(Borchers, Busch, Sokolichin, & Eigenberger, 1998) but the
e5ect of the interaction between the dispersed phase and the
turbulent 3ow Keld remains unresolved. Vanni and Som-
merfeld (1996) employed Eulerian–Eulerian CFD simula-
tions of homogeneous particle dispersions in a Couette cell
to determine the spatial distribution of energy dissipation
rates. For breakage-dominated processes, they found that 5
–10 zones were necessary to obtain accurate results for the
solids distribution whereas in the aggregation-dominated
case, a single zone was adequate.
Due to these diQculties in performing rigorous CFD sim-
ulations of two-phase systems, a common practice has been
to resort to single-phase simulations based on the assump-
tion that the only e5ect of the dispersed phase is a uniform
damping of the turbulent kinetic energy throughout the mix-
ing vessel. These simulations can give valuable information
on the qualitative behavior of the 3ow or can be used as
starting points for the more complicated two-phase simula-
tions mentioned above.
1740 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752

Fig. 3. CFD grid, velocity vectors, and energy dissipation rate for the LPRE suspension reactor (top: r–z section at the impeller plane; bottom: r– at
the impeller plane). (a) Structured grid (32 × 41 × 61 in r ×  × z directions, respectively), (b) velocity vector plots, (c) energy dissipation rate contours
(400 rpm;  = 1 × 10−3 kg=m s;  = 1 × 103 kg=m3 ).

In the present work, single-phase, steady-state CFD sim-
ulations were performed and the results were post-processed
in order to determine the two-compartment parameters ,
, reKned around the impeller region where most of the en-
Q that represent the non-homogeneous turbulent 3ow Keld
in a mixing vessel. These CFD simulations were conducted
with the commercial package FLUENT (version 4.32) using
the traditional k– turbulence model in order to simulate the
3ow in an actual pilot plant reactor used for experimental
measurements of droplet suspensions (Chatzi & Kiparis-
sides, 1995). A number of CFD simulations were conducted
to determine the variation of the two-compartment parame-
ters as a function of the operating conditions. The agitation
system (reactor vessel and impeller geometry) consisted
of a tall (H=DT = 1:82) cylindrical unba4ed vessel with a
relatively large two-blade 3at impeller (which is situated
near the bottom to avoid settling of the dispersed phase
during the reaction) (Fig. 2). A structured grid consisting of
32×62×42 nodes in the r–z– directions, respectively, was
ergy dissipation was expected to occur (Fig. 3a). The CFD
simulations were conducted in a rotating frame of reference
(stationary impeller and rotating vessel wall), with the ap-
propriate Coriollis force adjustments. A non-equilibrium
boundary condition in  was used on the solid boundaries.
CFD simulations performed on a Silicon Graphics R10000
workstation required signiKcant CPU time for convergence:
1000 –5000 steps were necessary to achieve residuals
¡ 10−4 and a constant solution for 100 steps depending on
the simulated case.
Typical velocity vector plots and energy dissipation rates
that were obtained for this geometry and grid in the case of
pure water at an agitation rate of 400 rpm are illustrated in
 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752
Figs. 3b and c. The distribution of velocity vectors within the
vessel indicates a limited radial 3ow (due to the small dis-
tance separating the impeller blade tip from the vessel wall)
and a 3ow pattern restricted to the lower region with larger
vortices in the upper region of the vessel (Fig. 3b). The dis-
tribution of energy dissipation rates within the vessel indi-
cates a signiKcant non-homogeneity in  of approximately
2–3 orders of magnitude, with the larger values restricted to
a very small region of the vessel surrounding the impeller
tip (Fig. 3c). This degree of non-homogeneity has been ob-
served in the past in experiments (Okamoto, Nishikawa, &
Hashimoto, 1981) and other CFD simulations (Placek et al.,
1986) and is the justiKcation of using the two-compartment
model.
The use of single-phase CFD simulations for the determi-
nation of two-compartment parameters for a two-phase sys-
tem can be justiKed by assuming that the main e5ect of the
dispersed phase is to damp the level of turbulence without
qualitatively altering the distribution of energy dissipation.
Thus, the two-compartment parameter , which is a ratio of
impeller and circulation compartment-averaged energy dis-
sipation rates, both of which are damped by the dispersed
phase, will not be in3uenced by the dispersed phase.
The damping of the turbulent 3ow Keld by the dispersed
phase has been accounted for in homogeneous models of
the drop size distribution of liquid–liquid dispersions by
introducing a correction factor that depends on the volume
fraction of the dispersed phase ’. For example, Shinnar
(1961) proposed a correction factor of 1=(1 + ’)3 in Eq.
(8) which is equivalent to a correction factor of 1=(1 + ’)
on the agitation rate (Chatzi & Kiparissides, 1995). This
dependence on ’ has also been noted in experimental studies
(Laso, Steiner, & Hartland, 1987). Alternatively, based on
the Kolmogorov length scales, Doulah (1975) proposed that
the energy dissipation rates d and c of the dispersion and
the continuous phases are related to the kinematic viscosities
d and c by
c =d = (d =c )3 (15)
resulting in a correction factor of 1=(1 + k ’)3 to the dis-
sipation rate where k ¿ 1 (Tsouris and Tavlarides, 1994).
Thus, as the volume fraction ’ increases, so does d , result-
ing in a decrease in d . Eq. (15) was used to account for the
e5ect of the dispersed phase on the energy dissipation rates
obtained from CFD simulations in this work.
4. Determination of the two-compartment parameters
The determination of the non-homogeneity in the energy
dissipation rate has attracted much attention. However, de-
spite the importance of local energy dissipation rates, the
available estimates in the literature involve mostly aver-
aged values within the impeller swept volume, the impeller
stream, and the bulk of the tank and these reported values
vary signiKcantly between researchers (Table 1).
1741
The state of turbulence within the impeller stream has
been found by practically all researchers to be highly
anisotropic and non-homogeneous (Okamoto et al., 1981;
Calabrese & Stoots, 1989). The axially averaged value of 
within the impeller stream was reported by Cutter (1966) to
vary by more than an order of magnitude decreasing from
80 to 4 times the average vessel value with radial position.
SigniKcant non-homogeneities in  have also been reported
in two-phase agitated gas–liquid systems (Fort, Machon,
& Kadlec, 1993). On the other hand, the turbulence in the
bulk of the tank has been generally found to be isotropic
and nearly homogeneous. Gunkel and Weber (1975) report
turbulence intensities varying by less than 15% within the
bulk of a ba4ed tank.
The localization of the energy dissipation rate depends
on the agitation system itself. Gunkel and Weber (1975)
found that most of the turbulent kinetic energy (in the order
of 85%) was dissipated outside the impeller stream while
Cutter (1966) reported a 20% dissipation of power input by
the impeller and 50% in the impeller stream.
Coulaloglou (1975) used Cutter’s data to obtain the ra-
tio of the local to average energy dissipation rates 7.26 and
0.26 in the impeller and circulation regions, respectively.
Okamoto et al. (1981) measured the distribution of energy
dissipation rates in both ba4ed and unba4ed vessels. It was
found that i =ave was highly non-homogeneous, strongly de-
pendent on the ratio DI =DT and independent over an agita-
tion range corresponding to an impeller Reynolds number
of 8 × 103 –2 × 105 . The distribution of energy dissipation
was found to be similar in the ba4ed mixing vessel hav-
ing larger energy dissipation rate values in the vicinity of
the ba4es. For the unba4ed mixing vessel, imp =ave varied
from 11.3 to 3.3 in the impeller stream.
Placek and Tavlarides (1985) developed a trailing vortex
model which led to a relationship of imp =ave = HDT2 =DI3 =
5:16 independent of the agitation rate when the impeller
region was assumed to be Vimp = DI3 . This ratio is similar
to the value of imp =ave = 5:2–5.9, which can be extracted
from the Okamoto et al. (1981) paper for the same impeller
region.
Wu and Patterson (1989) used laser Doppler anemometry
to measure 3uctuating velocities. The turbulence leveled o5
to within 5% of the impeller tip value at a blade width dis-
tance from the impeller tip. Most energy dissipation occurred
between 2r = 1:08DI and 2:26DI radial distance enclosing
a volume of 1:26DI3 . Kresta and Wood (1991) used a cylin-
drical annular region of 2r = DI to 1:45DI and an annular
height equal to the blade width to deKne an impeller region
which enclosed a volume of 0:17DI3 . Tsouris and Tavlarides
(1994), used the data of Cutter (1966) (cir =ave = 0:26) and
Placek and Tavlarides (1985) (imp =ave = 5:16), and deter-
mined compartment volumes to be Vimp = 0:15Vtot .
Bourne and Yu (1994) separated a stirred reactor into 13
zones in correspondence to the bulk 3ow patterns observed
in the mixing vessel and used CFD simulations to determine
the individual average energy dissipation rates and exchange
1742 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752

Table 1
Estimated compartment parameters in the literature

Year Researcher Method imp =ave Vimp Q=QI

1966 Cutter Experiment 70 –3.5a ∼ 0:1Vtot
1975 Coulaloglou 7.26
1981 Okamoto et al. Experiment 11.3–3.3a 0.11b – 0.05c Vtot
1985 Placek and Tavlarides Vortex model 5.16 1:0DI3
1989 Wu and Patterson Experiment 1:24DI3
1991 Kresta and Wood Annular region 18b –53c 0:17DI3 1
1995 Baldyga et al. CFD 15 0:05Vtot
1996 Aloi and Cherry Vortex model ∼ 13:3 0:075DI3
a Variation
on centerline from impeller tip to wall.
bD
T =DI
= 2.
c D =D = 3.
T I

3ows for each zone. Based on their data, one can calculate
V=Vtot for the impeller swept region, the impeller jet, and the
circulation region to be 0.0073, 0.0848, and 0.9079, respec-
tively, with corresponding values of =ave being 33.8, 4.11,
and 0.684. Baldyga et al. (1995) used a two-zone model
with Vimp =Vtot = 0:05 and =ave 15 and 0.25 for the impeller
and circulation zones, respectively.
In the case of bio-reactors, cell damage is considered to
occur primarily near the impeller tip and is due to 3uid
turbulence (Kunas & Papoutsakis, 1990). Aloi and Cherry
(1996) modeled the damage mechanism by considering the
energy dissipation to occur entirely in the trailing vortices
of the impeller tip from a Rushton turbine. The volume
of the vortices, essentially an “impeller compartment”, was
determined to be 0:075DI3 . This small value given that the
vessel volume was approximately 10DI3 amounted to more
than 2 orders of magnitude increase in  in the vortices
compared to the average bulk value. The relatively small
impeller compartment volume was correctly attributed to the
are determined from Eqs. (3). The procedure is out-
fact that other investigators had ignored the circumferential
variation of the impeller zone.
From the above summary, it is clear that there is no gen-
erally accepted procedure for the determination of the com-
partment values as indicated by the wide range of values in
Table 1. In the sections that follow a methodology for the
determination of the two-compartment parameters based on
CFD simulations is presented in detail. This approach de-
Knes the compartment volumes in a general and objective
manner.
4.1. General procedure for the determination of the
two-compartment parameters
The results of the CFD simulations for the LPRE reactor
(Fig. 2) consist of the velocity components and the turbu-
lent energy dissipation rates corresponding to each CFD cell.
These data are post-processed to extract the volume den-
sity distribution of energy dissipation rates within the mix-
ing vessel, which provides a concise representation of the
non-homogeneities of . A cut-o5 energy dissipation rate,
cut , is identiKed and the impeller and circulation compart-
ments are subsequently deKned as the grid cells with energy
dissipation rates  ¿ cut and  ¡ cut , respectively.
Once both compartments are deKned, the compartment
average dissipation rates can be calculated by integrating
the local values over the volume of each compartment. The
compartment exchange volumetric 3ow rate is determined
by the surface average of the normal velocity across the area
that separates the two compartments.



1 1
Nimp =  dV; Ncir =  dV and
Vimp Vimp Vcir Vcir


Q = n ◦ u dA; (16)
A
where n is the normal vector to the compartment surface and
u the velocity vector on the compartment surface. Finally,
the two-compartment volume and dissipation rate ratios
and
lined step-by-step in the following sections.
4.2. Volume density distribution of the energy dissipation
rate
The volume density distribution ni represents the fraction
of the vessel volume with an energy dissipation rate between
i and i + V. The range of energy dissipation rate values
obtained from CFD simulations (min to max ) is discretized
into Nel sections (i to i+1 ) for i = 1; 2; : : : ; Nel + 1 (with
1 = min and Nel = max ). The volume density distribution
over the discrete range of dissipation rates can be obtained
by summing all the grid cells that have an energy dissipation
rate within the i-section taking into account the respective
grid-cell volumes:
Ntot

ni = Vj (H (j − i−1 ) − H (j − i ))=Vtot ; (17)
j=1
where Vj is the volume of the jth cell, Ntot is the total
number of grid cells, and H (x) is the Heaviside function.
Because Nel Ntot , the sectional representation of the energy
 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752 1743

dissipation rate, i , together with the volume density distri- and

bution, ni , is substantially more eQcient than a simple list
of the energy dissipation rate values.
4.3. Cumulative energy dissipation
The dissipated energy distribution ei = i ni represents
the amount of energy dissipated between energy dissipation
rates i and i + V. The cumulative energy dissipation can
then be deKned over the discretized range of dissipation rates
as:
i i
 
Ei = ej = j nj (18)
j=1 j=1
and provides the total energy dissipation rate between min
and i .
4.4. Determination of the energy dissipation rate cut-o:
In principle, the value of the energy dissipation rate
cut-o5, cut , could be determined from any distinguishing
feature of the distributions n‘ , e‘ , or E‘ that corresponds
to the boundary between impeller and circulation compart-
ments. However, only the cumulative dissipated energy
rate consistently demonstrated such a feature presenting
a clear break in slope at all the conditions studied in this
work. This break was used to deKne a value of cut which
determined the impeller and circulation compartments. The
physical meaning of the break in slope and the justiKcation
for this deKnition of cut is discussed in Section 5.2.
4.5. Determination of the two-compartment parameters
and
Ncir = (Vtot N − Vimp Nimp )=(Vtot − Vimp ): (23)
The energy dissipation rate ratio is determined from the
compartment energy dissipation rates of Nimp and Ncir ob-
tained from Eqs. (22) and (23).
5. Results and discussion
Following the procedure outlined in Section 4, the
two-compartment parameters were determined from CFD
simulations as a function of agitation rate, viscosity, im-
peller diameter, and reactor scale for the mixing vessel
depicted in Fig. 2.
5.1. E:ect of agitation rate
The volume density distribution of energy dissipation
rates over a wide range of agitation rates is illustrated in
Fig. 4. Most of the energy dissipation occurs over 2–3
orders of magnitude in accordance to reported experimental
observations and CFD simulations. The distribution curves
for di5erent agitation rates are similar in shape possibly as
a result of the similar 3ow Keld. The similarity in the vol-
ume density distributions is important as it leads to small
di5erences in ratios of dissipation rates.
As the agitation rate decreases, the distribution shifts
to smaller values of  and becomes smoother. The main
peak in the distribution corresponds to the circulation
(low-dissipation) compartment and the secondary peaks at
larger values of  correspond to the impeller compartment.
The average of the distribution varies proportionally to the

third power of the agitation rate as expected from Eq. (8).

This is an indication that the k– turbulence model pro-
The impeller and circulation compartment volumes and
duces averaged values of the energy dissipation rate that
their ratio
are determined from the volume density distri-
are qualitatively valid.
bution ni and the value of the dissipation rate cut-o5 cut .
The impeller compartment volume is deKned as the sum of
cell volumes with an energy dissipation rate greater than the 5.2. Selection of cut value
cut-o5 value.
Nel The determination of the ratio of compartment volumes,

Vimp = Vtot nj H (j − cut ) (19)
, based on the distribution of the energy dissipation rates
j=1 should be both general and objective. Fig. 4 cannot provide
a clear selection criterion (such as an in3ection point or a
resulting in a compartment volume ratio given by
unique impeller peak) for the energy dissipation rate cut-o5,

= Vimp =(Vtot − Vimp ) (20) cut . However, for all the cases examined, the cumulative
with the mean energy dissipation rate given by energy dissipation followed an S-shaped curve (Fig. 5) with
Nel
 an abrupt change in slope at large values of  (e.g. 2:2 m2 =s3
N = nj j : (21) at 400 rpm) which was equated to cut . It is observed that,
j=1 as the agitation rate increases, the local energy dissipation
The average dissipation rates for each compartment are de- rates increase, and so does the energy cut-o5 cut (Table 2).
termined from the discrete form of Eq. (16) using the vol- The success of the methodology described in Sections
ume density distribution: 4.2– 4.5 depends on the deKnition of the compartments based
Nel
 on the break in the cumulative energy dissipation curve.
Nimp = nj j H (j − cut ) (22) Fig. 6 compares four di5erent energy dissipation rate regions
j=1 (iso-surface plots for  from FLUENT) at an agitation rate of
1744 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752

0.04 the mixing vessel between  = 20 and 22 m2 =s3 . The cut-o5

20 rpm
value determined for 800 rpm was found to be 22:5 m2 =s3
100 rpm (Fig. 5). Clearly, the break in slope of the cumulative
Volume Density Distribution, ni

0.03 400 rpm energy dissipation corresponds to the point at which the
800 rpm
impeller region contacts the vessel surface. Beyond this
point ( ¿ cut ), the impeller region contains only regions
where the turbulent energy is being dissipated near the
0.02
impeller.
As was discussed in Section 4, there are other pos-
sible procedures for the determination of the impeller
0.01 compartment. However, this approach is straightforward
and easy to follow. Moreover, the impeller compartment
created with this method is topologically simple and
0.00 convenient for visualizing the high- region around the
1E-6 1E-5 1E-4 1E-3 1E-2 1E-1 1E+0 1E+1 1E+2 impeller and for calculating the exchange 3ow between
Energy Dissipation Rate [m2s-3] compartments.
Fig. 4. Volume density distributions of the energy dissipation rate at di5er-
ent agitation rates (LPRE reactor, =1×10−3 kg=m s, =1×103 kg=m3 ).
5.3. Selection of two-compartment parameters

According to the procedure outlined in Section 4.5, the

800 rpm for di5erent values of cut . The dark regions in these relationship between and
can be determined for any
Kgures correspond to energy dissipation rate values larger deKnition of the energy cut-o5 cut , resulting in general =

than cut and essentially represent the impeller compartment curves as indicated in Fig. 7 for a series of simulated con-
situated within the mixing vessel. As the iso-surface value ditions. For a given value of cut , the ratio of compartment
for the dissipation rate decreases, the impeller region in- volumes
can be determined (Eqs. (19) and (20)) and the
creases in size and comes into contact with the surface of ratio of energy dissipation rates is obtained from Fig. 7.

1.5E-4 0.012
20 rpm 100 rpm
Cumulative Energy Dissipation
Cumulative Energy Dissipation

1E-4 0.008

5E-5 0.004

0 0.000
1E-5 1E-4 1E-3 1E-3 1E-2 1E-1 1E+0
Energy Dissipation Rate [m2s-3] Energy Dissipation Rate [m2s-3]
0.8 5
400 rpm 800 rpm
Cumulative Energy Dissipation

Cumulative Energy Dissipation

4
0.6

3
0.4

0.2
1

0.0 0
1E-2 1E-1 1E+0 1E+1 1E+2 1E-1 1E+0 1E+1 1E+2 1E+3
Energy Dissipation Rate [m2s-3] Energy Dissipation Rate [m2 s-3]

Fig. 5. Cumulative energy dissipation rates (LPRE reactor,  = 1 × 10−3 kg=m s,  = 1 × 103 kg=m3 ).
 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752 1745

Table 2
Two-compartment parameters determined from CFD results: e5ect of agitation rate and viscosity ( = 1 × 103 kg=m3 ; DI = 12:1 cm)

Agitation Viscosity Dissipated energy 

Q × 104
rate ×10−3 in impeller cut-o5 ( m 3 = s)
(rpm) (kg= m s) compartment ( m 2 = s3 )
20 1.0 83.4% 9:5 × 10−5 0.59 8.5 2.02
100 1.0 59.3% 0.021 0.0877 16.6 3.13
400 1.0 48.0% 2.2 0.0396 23.3 4.49
800 1.0 37.7% 22.5 0.0178 34.0 6.77

Fig. 6. Impeller compartment for di5erent values of the energy dissipation rate cut-o5, cut : (a) cut =28:0 m2 =s3 , (b) cut =22:5 m2 =s3 , (c) cut =20:0 m2 =s3 ,
(d) cut = 18:0 m2 =s3 (400 rpm,  = 1 × 10−3 kg=m s,  = 1 × 103 kg=m3 ).

The shapes of the =

curves are quite similar consider- 40
ing the wide range of agitation rates. If the impeller com-
Compartment Dissipation Rate Ratio,

Agitation Rate
partment were deKned by a constant value of , then an in-
20 rpm
crease in the agitation rate would result in an increase in
the size of the impeller compartment. However, because of 30 100 rpm
the particular deKnition of the impeller compartment used 400 rpm
in this work (Section 4) both and
vary with agitation 800 rpm
rate. Thus, as the agitation rate increases, the compartment
volume ratio decreases while the compartment dissipation 20
rate ratio increases (Table 2). This implies that increasingly
non-homogeneous dissipation rates are restricted to smaller
impeller compartments. For agitation rates between 100 and
800 rpm, the values for
are small with respect to an im- 10
peller compartment between 1.7% and 8.1% of the vessel
volume, as a result of the impeller type and the large aspect
ratio of the vessel (Table 2). A multi-blade impeller and a 0.0 0.2 0.4 0.6 0.8 1.0
vessel with a smaller H=DT ratio would obviously produce a Compartment Volume Ratio, µ
larger value of
. Despite the small impeller compartments,
Fig. 7. Two-compartment parameter variation at di5erent agitation rates
the amount of energy dissipated in the impeller region is (LPRE reactor,  = 1 × 10−3 kg=m s,  = 1 × 103 kg=m3 ).
signiKcant (38– 60%) due to the large values of (17–34).
1746 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752

0.025 there is an equivalent sensitivity to changes in rotation rate

Viscosity x103 [Kg/ms] or viscosity (Tables 2 and 3). Both a decrease in rotation
Dissipated Energy Distribution, ei

rate or an increase in viscosity leads to ineQcient mixing and

0.020
0.015
0.010
0.005
0.000
1E-2 1E-1
Energy Dissipation Rate [m2s-3]
Fig. 8. E5ect of viscosity on the dissipated energy distribution (LPRE
reactor, 400 rpm,  = 1 × 103 kg=m3 ).
The exchange 3ow rate between compartments was found
to increase with increasing agitation rate (Table 2) but not
proportionally to Ṅ as expected from Eq. (9) because the
exchange 3ow rate also depends on the compartment surface
area. Clearly, the variation of ,
, and Q with agitation rate
depends on the deKnition of the impeller compartment and
di5erent deKnitions will probably produce di5erent trends
with agitation rate.
5.4. E:ect of viscosity
Many mixing processes involve a continuous change
of viscosity, which may lead to a change in the two-
compartment parameters. In Fig. 8, it is observed that a four-
fold increase in viscosity at 400 rpm in3uenced the 3ow Keld
around the impeller and resulted in a narrower dissipated en-
ergy distributions. The distribution in the high- region de-
creased leading to a smaller two-compartment parameter of the volume density distribution (Fig. 10) is a result of the
(Table 3).
The two-compartment parameters and
at di5erent vis-
cosities are indicated in Fig. 9. Clearly, the =
curves are larger impeller diameters resulted in a factor of 3.8 increase
qualitatively similar being displaced to smaller values of in N as expected by the variation with DI5 in Eq. (8). The
with increasing viscosity  and coincide to within a few per-
cent if plotted as 0:226 vs.
(inset of Fig. 9). Comparing
the relative e5ect of changes in the agitation rate and viscos-
ity on the two-compartment parameters, it is observed that
η = 1.0
smaller values of energy dissipation ratio parameter . The
η = 4.3
percent energy dissipated in the impeller compartment was
found to be approximately constant with increasing viscosity
but decreased with agitation rate (Table 2).
The exchange 3ow rate between compartments was found
to increase with increasing viscosity despite a constant ag-
itation rate (Table 3). The decrease in with increasing
viscosity (Table 3 and Fig. 10) resulted in less circulation
within the impeller compartment leading to an increase in
the compartment exchange 3ow rate (Table 3). Based on
the results of Tables 2 and 3, the exchange 3ow rate (Q)
0:3
1E+0 1E+1 1E+2 1E+3 was determined to be proportional to Q ˙ 0:5 Ṅ : for an
agitation rate between 20 and 800 rpm and viscosities of
1–4:3 × 10−3 kg=m s.
5.5. E:ect of impeller diameter
The size of the impeller diameter can in3uence the
overall 3ow patterns within the mixing vessel and the
average energy dissipation rate. It is expected that an in-
crease in the impeller diameter at constant agitation rate
should result in an increase in the 3ow rate, the total en-
ergy dissipation rate, and the homogeneity of the 3ow
Keld. However, in the LPRE mixing vessel, the gap be-
tween the impeller tip and the vessel wall was too small
to allow for a fully developed impeller jet stream to de-
velop. As a result, the conclusions reached in this section
are not applicable to the more customary smaller diameter
impellers.
Two agitation systems were compared at 400 rpm using
impellers with diameters of 9.8 and 12:7 cm corresponding
to actual impellers used in the mixing vessel depicted in Fig.
2. It is observed that the signiKcant di5erence in the shape
di5erent 3ow patterns, which lead to di5erent distributions
of the energy dissipation rate within the vessel. The use of
signiKcant di5erences observed in the volume density dis-
tributions are re3ected in the cumulative energy dissipation
curves (Fig. 11). Although the compartment volume ratio
did not change signiKcantly, the smaller diameter impeller

Table 3
Two-compartment parameters determined from CFD results: e5ect of viscosity ( = 1 × 103 kg=m3 ; DI = 12:1 cm)

Agitation Viscosity Dissipated energy 

Q × 104
rate ×10−3 in impeller cut-o5 (m3 =s)
(rpm) (kg=m s) compartment (m2 =s3 )

400 1.0 48.0% 2.2 0.0396 23.3 4.49

400 2.7 51.4% 1.726 0.0506 20.9 7.16
400 3.39 52.7% 1.495 0.0625 17.8 8.80
400 4.3 52.4% 1.337 0.0687 15.9 9.72
 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752 1747

30 0.8
Compartment Dissipation Rate Ratio, λ

3
Viscosity x10 [Kg/ms] Impeller Diamete r

Cumulative Energy Dissipation

η = 1.0 DI = 12.8 cm
25
η = 2.7 0.6 DI = 9.8 cm
η = 3.4
20 η = 4.3
0.4

15

0.2
10

5 0.0

0.01 0.10 1.00 1E-2 1E-1 1E+0 1E+1 1E+2

Compartment Volume Ratio, µ Energy Dissipation Rate [m2s-3]
Fig. 11. Cumulative dissipated energy at 400 rpm: e5ect of impeller
Fig. 9. E5ect of viscosity on the two-compartment parameter plots (LPRE
diameter (LPRE reactor,  = 2:7 × 10−3 kg=m s,  = 1 × 103 kg=m3 ).
reactor, 400 rpm,  = 1 × 103 kg=m3 ).

5.6. E:ect of scale-up

0.05 Scale-up of two-phase mixing from lab-scale to pilot plant

Impeller Diameter and from pilot plant to commercial scale is not straightfor-
ward or well established. Depending on the physical process
Volume Density Distribution, ni

0.04
0.03
0.02
0.01
0.00
1E-2 1E-1
Energy Dissipation Rate [m2s-3]
Fig. 10. Volume density distribution of the energy dissipation rate at
400 rpm: e5ect of impeller diameter (LPRE reactor, =2:7×10−3 kg=m s,
 = 1 × 103 kg=m3 ).
produced a 25% smaller value of and 10% less energy dis-
sipation in the impeller compartment (Table 4). The smaller
impeller produced a well-developed radial impeller jet 3ow
resulting in an exchange 3ow nearly double that of the large
impeller.
The dependence of the volume distribution of energy dis-
sipation rate with impeller diameter is much stronger than
either with agitation rate or viscosity and thus should be
an important consideration for design or scale-up especially
when considering the homogeneity of the mixing vessel.
DI = 12.8 cm
DI = 9.8 cm
that limits the performance of the mixing vessel, it is com-
monly suggested that one should keep constant the power
input per volume, the impeller discharge 3ow, the impeller
tip speed, the Weber number, the Reynolds number, etc.
(Oldshue, 1993). Probably, the most signiKcant problem in
scale-up occurs when di5erent physical processes become
limiting at di5erent scales. For example, commercial-scale
suspension reactors have to perform several functions simul-
taneously (dispersion, reaction, and heat transfer) which do
not scale up in the same manner. Thus, heat removal can
become a limiting factor for reactor performance at large
1E+0 1E+1
scales while it is rarely a problem for lab-scale reactors.
CFD simulations at a 1.9 linear scale-up (6.86 volumet-
ric scale-up) of the vessel in Fig. 2 were performed using
the same grid as in Fig. 3a scaled up proportionally to the
vessel size. No additional cells were included as the grid
was suQciently Kne for the CFD simulations of this scale. It
is observed that the volume density distributions (Fig. 12)
and the cumulative dissipated energies (Fig. 13) are simi-
lar to the normal scale case (Figs. 4 and 5). An increase in
agitation rate resulted in a shift of the entire distribution to
higher  values and all cumulative energy dissipation curves
changed slope at an cut value that increased with increasing
agitation rate.
In the scaled-up mixing vessel, the impeller radial jet 3ow
was unimpeded by the wall. As a result, the compartment
exchange 3ow rates were found to be a factor of 5 – 6 times
larger, and varied proportionally to Ṅ , causing the distribu-
tion of turbulence to be more homogeneous and resulting in
a decrease in the percent energy dissipated in the impeller
1748 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752

Table 4
Two-compartment parameters determined from CFD results: e5ect of impeller diameter ( = 1 × 103 kg=m3 )

Agitation Viscosity Impeller Dissipated 

Q × 104
rate ×10−3 diameter energy cut-o5 ( m 3 = s)
(rpm) (kg= m s) DI (cm) in impeller ( m 2 = s3 )
compartment
400 2.7 12.1 51.4% 1.726 0.0506 20.9 7.16
400 2.7 9.8 40.0% 0.830 0.0494 13.5 13.40

0.025 the increase in the compartment exchange 3ow rate, the tur-
Agitation Rate bulent 3ow Keld non-homogeneities are signiKcantly more
severe in the scaled-up vessel.
Volume Density Distribution, ni

280 rpm
0.020
325 rpm
360 rpm 5.7. Comparison of CFD results using in-house and
0.015 FLUENT software

0.010 CFD simulations of the mixing vessel equipped with a

two-blade impeller rotating at 100 rpm were conducted us-
ing both FLUENT (with the k– turbulence model) and an
0.005 in-house code (based on a variation of the k– model) with
di5erent grids. Despite some di5erences in the predicted
3ow Kelds and local energy dissipation rate ratios, the en-
0.000
ergy dissipation rate distributions were fairly similar. It was
1E-2 1E-1 1E+0 1E+1 1E+2
observed that the calculated impeller dissipation rates i var-
Energy Dissipation Rate [m2s-3]
ied by a constant ratio of about 1.7. However, the predicted
Fig. 12. Volume density distributions of the energy dissipation rate: e5ect values of were very similar (1–5% di5erence in the range
of reactor scale-up at di5erent agitation rates (LPRE reactor scaled-up by of
values encountered in this work).
a factor of 1.9,  = 2:7 × 10−3 kg=m s,  = 1 × 103 kg=m3 ).
From this comparison of CFD software and re-
sults, one concludes that the algorithm for determining
1.6 two-compartment parameters is not very sensitive to dif-
Agitation Rate ferences in the overall dissipation rates: it depends mostly
1.4 on the relative di5erences of the compartment dissipation
Cumulative Energy Dissipation

280 rpm
rates.
1.2 325 rpm

360 rpm
1.0 5.8. General correlations for the two-compartment
parameters
0.8

0.6 Ideally, it would be preferable to obtain the two-

0.4
0.2
, the simulations described in
0.0
1E-1 1E+0
Energy Dissipation Rate [m2s-3]
Fig. 13. Cumulative dissipated energy: e5ect of reactor scale-up at
and an increase in . In Fig. 15, it is observed
di5erent agitation rates (LPRE reactor scaled-up by a factor of 1.9,
 = 2:7 × 10−3 kg=m s,  = 1 × 103 kg=m3 ).
compartment (Table 5). The most signiKcant di5erence with
the scaled-up vessel is the approximate 60 –80% increase in
the dissipation rate ratios compared to the normal scale ves-
sel (Tables 3 and 5). This increase indicates that, despite
compartment parameters from a general correlation
rather than perform cumbersome CFD simulations for
every di5erent operating condition. For the compart-
ment parameters and
Sections 5.2 and 5.4 –5.6 collapse close to a general
1E+1 1E+2 1E+3
curve when compared against the impeller Reynolds
number as indicated in Fig. 14. An increase in the
impeller Reynolds number results in a decrease in
that the compartment exchange 3ow rate Q is ap-
proximately one-third the impeller discharge 3ow rate
QI . Clearly, more CFD simulations are required to
produce an accurate general correlation but Figs. 14
and 15 could be used for obtaining Krst estimates of
the two-compartment parameters at di5erent operating
conditions.
 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752 1749

Table 5
Two-compartment parameters determined from CFD results: e5ect of a 1.9 linear vessel scale-up ( = 1 × 103 kg=m3 ; DI = 23:0 cm)

Agitation Viscosity Dissipated energy 

Q × 104
rate ×10−3 in impeller cut-o5 ( m 3 = s)
(rpm) (kg= m s) compartment ( m 2 = s3 )

280 2.7 37.7% 3.0 0.0186 32.5 39.2

325 2.7 38.1% 4.8 0.0182 33.8 45.5
360 2.7 37.6% 6.9 0.0162 37.2 50.5

Compartment Exchange Flow Rate, Q [m3/s]

40 60
Dissipation Rate Ratio, λ

Simulated Cases
a: , b: , c: , d:
30 50

20 40

10 30

0 20
Simulated Cases
0.08
a: , b: , c: , d:
Volume Ratio, µ

10
0.06

0
0.04
0 60 120 180
Impeller Discharge Flow Rate, QI[m3/s]
0.02
Fig. 15. Correlation between compartment exchange 3ow rate and the
0.00 impeller discharge 3ow rate. Dashed line: Q = QI =3. Simulated cases: (a)
various agitation rates, LPRE reactor scale; (b) various agitation rates,
1E+4 1E+5 1E+6 1:9 × LPRE reactor scale; (c) di5erent viscosities; (d) di5erent impeller
Reynolds Number diameters.

Fig. 14. Correlation between two-compartment parameters and

and
the impeller Reynolds number. Simulated cases: (a) various agitation
rates, LPRE reactor scale; (b) various agitation rates, 1:9 × LPRE reactor
scale; (c) di5erent viscosities; (d) di5erent impeller diameters.
6. Application of the compartment model to liquid–liquid
dispersions
A property of major importance for liquid–liquid disper-
sions is the droplet size distribution (DSD) as it directly
in3uences interfacial mass-transfer and determines end-use
properties in applications such as suspension polymeriza-
tion. The DSD can be represented by population balance
equations (PBE) which have been extensively used in the
literature for the mathematical analysis of liquid–liquid dis-
persion systems (Ramkrishna, 1985). In the PBE formula-
tion, the dispersed phase is viewed as a family of droplets
whose individual identities are being continuously destroyed
and recreated by the dynamic processes of drop break-up
and coalescence. Thus, the driving forces behind the evo-
lution of DSD with time are the breakage and coalescence
rates, which are functions of the physical properties of the
system and the basic hydrodynamics characterized by the
energy dissipation rate.
As emphasized in the previous sections, a stirred vessel
is highly non-homogeneous resulting in considerably di5er-
ent breakage and coalescence rates encountered in the im-
peller and the circulation regions. Coulaloglou and Tavlar-
ides (1977) Krst noted the importance of mixing vessel
non-homogeneity in liquid–liquid suspensions and proposed
a two-region circulation model. Attempts to incorporate the
non-homogeneity of the turbulent 3ow Keld using empiri-
cal estimates of imp and Vimp and were partially successful
(Nambiar, Kumar, Das, & Gandhi, 1994; Tsouris & Tavlar-
ides, 1994). The average breakage and coalescence rates
over the entire vessel were used to describe the evolution of
DSD (using an expression similar to Eq. (13)), that was as-
sumed to be homogeneous. However, the inherent assump-
tion of a homogeneous DSD as well as the use of empirical
values for the compartment volumes and dissipation rates
may lead to errors. Furthermore, this approach does not con-
sider the e5ect of agitation rate, impeller diameter, or vis-
cosity, on the compartment parameters.
The e5ect of the process parameters on the droplet size
distribution has been investigated in a series of experiments
involving liquid–liquid suspensions of 50 vol% n-butyl
chloride droplets in an aqueous phase at di5erent agitation
1750 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752
200
Volume Density Distribution (cm -1 )
160
120
80
40
0 compartment exchange 3ow rate, leading to a signiKcantly
0 40 80
Drop Diameter (µm)
Fig. 16. Volume density distributions of droplet diameters in the impeller
compartment at 400 rpm. Compartment parameters determined from CFD
simulations (LPRE reactor,  = 4:3 cS,  = 1 × 103 kg=m3 ).
240
Volume Density Distribution (cm -1 )
200
,
160
120
80
40
0
0 40 80
Drop Diameter (µm)
Fig. 17. Volume density distributions of droplet diameters in the impeller
compartment at 800 rpm. Compartment parameters determined from CFD
,
simulations (LPRE reactor,  = 4:3 cS,  = 1 × 103 kg=m3 ).
rates and impeller diameters in the presence of various types
of surface active agents (Chatzi & Kiparissides, 1995). It
was shown that non-homogeneous DSD was encountered
at high viscosities and small impeller rotation rates.
To assess the e5ectiveness of the two-compartment model
in predicting the e5ect of non-homogeneities in stirred
tanks, the two-compartment approach was used to predict
DSD in a high holdup liquid–liquid dispersion (Magioris,
Goulas, Alexopoulos, Chatzi, & Kiparissides, 2000). The
two-compartment formulation of the population balance
equation was utilized in the impeller and circulation com-
partments, respectively (Magioris, Goulas, Alexopoulos,
Chatzi, & Kiparissides, 1998) according to the procedure
outlined in Section 2.1. Thus, in Eqs. (10) and (11), the
function f(; ) corresponds to PBE and the property  to
Impeller Compartment
the number density distribution of the dispersed droplet
λ =15.9, µ =0.0687
Experimental
phase. The compartment parameters were determined ac-
Simulated cording to the procedure of this paper.
Comparisons of the model predictions to the experimen-
tal data are shown in Figs. 16 and 17 for the impeller com-
partment at impeller speeds of 400 and 800 rpm and a kine-
matic viscosity of  = 1:72 cS. A satisfactory agreement was
obtained between the theoretical predictions and experimen-
tally determined drop size distributions. At an agitation rate
of 400 rpm, the distributions are non-homogeneous, whereas
at higher agitation rates they were nearly identical (Magioris
et al., 2000). This can be explained in terms of the increased
reduced time towards equilibration.
120 160 200 240
7. Conclusions
The two-compartment model for non-homogeneous mix-
ing vessels was demonstrated to be capable of account-
Impeller Compartment ing for the wide range of energy dissipation rates encoun-
λ =18.6, µ =0.0453
tered in typical turbulent mixing 3ows in a simple manner.
Experimental
Two-compartment model parameters were identiKed ( ,
Simulated
and Q) and a general methodology for post-processing CFD
data to extract these parameters was described. The varia-
tion of the two-compartment parameters with operating con-
ditions and, especially, with mixing vessel design can be
quite signiKcant. The volume density distribution of energy
dissipation rates was found to be more sensitive to vessel
scale-up or=and changes in the impeller diameter than to
changes in the viscosity or agitation rate. Reactor scale-up
at similar power inputs resulted in an increased compart-
ment exchange 3ow rate and in larger values of , indicating
that the turbulent 3ow Keld became more non-homogeneous
120 160 200 with scale-up.
The determination of the two-compartment parame-
ters using CFD can be a cumbersome task, especially for
large-scale reactors. However, general correlations for ,
and Q parameters can be determined in terms of the operat-
ing conditions from comprehensive CFD simulations, and
then employed for the calculation of droplet=particle size
distribution in a mixing vessel, using a two-compartment
population-balance mathematical description.
Notation
DI impeller diameter, m
DT mixing vessel diameter, m
Ei cumulative dissipated energy, m2 =s3
H mixing vessel height, m
H (x) Heaviside function
ni volume density distribution of the energy dis-
sipation rate
NP impeller power number
 A. H. Alexopoulos et al. / Chemical Engineering Science 57 (2002) 1735–1752 1751

Brucato, A., Ciofalo, M., GrisaK, F., & Micale, G. (1994). Complete
NQ impeller pumping capacity number
numerical simulation of fow Kelds in ba4ed stirred vessels: The inner–
Ṅ impeller rotation rate, rpm outer approach. Proceedings, IChemE Symposium Series No. 136 (pp.
Ntot number of CFD grid cells 155 –162).
Nel number of sections for representing energy Calabrese, R. V., & Stoots, C. M. (1989). Flow in the impeller region
dissipation rate range of a stirred tank. Chemical Engineering Progress, 85, 43–50.
Q exchange 3ow rate between impeller and cir- Chatzi, E. G., & Kiparissides, C. (1995). Steady-state drop-size
distributions in high holdup fraction dispersion systems. A.I.Ch.E.
culation compartments, m3 =s Journal, 41(7), 1640–1652.
QI impeller discharge 3ow rate, m3 =s Coulaloglou, C. A. (1975). Dispersed phase interactions in an agitated
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Vimp volume of impeller compartment, m3 Chicago.
Vtot volume of mixing vessel, m3 Coulaloglou, C. A., & Tavlarides, L. L. (1977). Description of interaction
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W height of impeller blade, m
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 energy dissipation rate, m2 =s3 Engineers, 74(A), 261–271.
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