chemical engineering research and design 8 8 ( 2 0 1 0 ) 1297–1303

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Chemical Engineering Research and Design

journal homepage: www.elsevier.com/locate/cherd

Modelling of crystal growth of KDP in a 100 dm3 suspension

crystallizer using combination of CFD and multiblock model

Maret Liiri a,∗ , Henry Hatakka b , Juha Kallas b , Juhani Aittamaa c , Ville Alopaeus a
a Department of Biotechnology and Chemical Technology, School of Science and Technology, Aalto University, Kemistintie 1,
P.O. Box 16100, 00076 Aalto, Espoo, Finland
b Department of Chemical Technology, Lappeenranta University of Technology, P.O. Box 20, 53851 Lappeenranta, Finland
c Neste Jacobs Oy, P.O. Box 310, 06101 Porvoo, Finland

a b s t r a c t

In this study a combination of computational fluid dynamics (CFD) and multiblock model is used for modelling
crystal growth in a 100 dm3 suspension crystallizer equipped with two turbine impellers. Local hydrodynamics and
crystal suspension densities were modelled using CFD. Simulation results were compared with experimental results
to verify flow profile and slip velocities (Hatakka et al., 2008, 2009), and classification of crystals. Results from CFD
simulations were then translated to a proper form and used as input data for the multiblock model.
The same multiblock model has previously been used successfully for modelling gas–liquid systems (Laakkonen,
2006). For this study a growth model for potassium dihydrogen phosphate (KDP) was imported into the multiblock
model. We used the power-law growth model including activity-based driving force. The growth model was developed
based on single crystal experiments of KDP (Liiri et al., 2006). Growth of KDP crystals in the 100 dm3 suspension
crystallizer was simulated with the multiblock model. Verification was done by comparing the simulated results
with results from crystal growth experiments.
© 2009 The Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.

Keywords: Modelling; Crystal growth; Multiblock model; CFD

1. Introduction misleading results especially when dealing with crystallizers

Crystal growth rate depends both on diffusion and on surface
reaction. The rate of the mass transfer and the rate of the sur-
face reaction depend on local conditions and phenomena in a
crystallizer including the velocities of the fluid and the parti-
cles, particle sizes, concentrations of solute, admixtures and
impurities. Conditions in large-scale industrial crystallizers
are inhomogeneous, there may exist regions for diffusion-
controlled growth and surface reaction controlled growth.
Modelling of crystallization requires that both the fluid
dynamics in a crystallizer and the crystallization phenom-
ena (nucleation, growth, breakage, etc.) are taken into account
simultaneously. A CFD tool can be used for solving fluid
dynamics in a crystallizer but solving the dynamic model
with crystallization kinetics is too time-consuming. On the
other hand, the solution of the crystallization kinetics with-
out considering the effects of the fluid dynamics can give quite
of larger scale and should thus be avoided. One solution for
the above-mentioned problems is to use compartmental mod-
els (referred also as multiblock or zonal models) where the
effects of the fluid dynamics can be taken into account but
the computational time still remains reasonable.
Compartmental approach has been known already for
long time (Patterson, 1975). Zauner and Jones (2002) used a
Segregated Feed Model (SFM) for modelling continuous pre-
cipitation of calcium oxalate. Their model included three
well-mixed zones: two feed zones and the bulk zone. The
feed zones exchange mass with each other and with the bulk.
Kulikov et al. (2006) used a compartmental model for mod-
elling crystallization of ammonium sulphate in a wall-cooled
tub. They tested models with 8, 16 and 32 compartments
with regular partitioning. They also tested adapted compart-
ment model with 21 compartments. Mixture properties were
assumed to be constant. Slip and particle drag were not con-

∗
Corresponding author. Tel.: +358 9 470 22648; fax: +358 9 470 22694.
E-mail addresses: maret.liiri@gmail.com, Maret.Liiri@hut.fi (M. Liiri).
Received 31 January 2009; Received in revised form 30 November 2009; Accepted 11 December 2009
0263-8762/$ – see front matter © 2009 The Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.
doi:10.1016/j.cherd.2009.12.004
1298 chemical engineering research and design 8 8 ( 2 0 1 0 ) 1297–1303

al. (1998) used compartmental models with 5–7 compartments

Nomenclature to model Forced Circulation (FC) and DTB crystallizers, both in
two scales. Compartmental models for both FC crystallizers
A constant in Eq. (4)
(0.15 and 18.5 m3 ) and for the larger DTB crystallizer (1.1 m3 )
a± mean ionic activity of solute
were derived considering the dimensions and the geometry
A˚ Debye–Hückel parameter
of the vessel, the circulation flows and the characteristic time
B1 constant in Eq. (5) (m)
for supersaturation depletion. Compartmental model for the
B2 , B3 exponents in Eq. (5)
 smaller DTB crystallizer (0.022 m3 ) was derived on the basis of
B± function in Pitzer theory
CFD simulations. Simulations with the compartmental model
Bz constant in Eq. (5)
showed significant differences from the Mixed Suspension
C˚± parameter in Pitzer equation
Mixed Product Removal (MSMPR) model for the smaller scale
c concentration of solute in any unit
FC crystallizer and for the larger scale DTB crystallizer. Kramer
Dimp impeller diameter (m)
et al. (2000) modelled a 200 dm3 FC crystallizer with a model
f␥ function in Pitzer theory
with 5 compartments: the boiling zone in the upper part of
k2d parameter in Eq. (4)
the crystallizer, a mixing compartment at the entrance of the
kd  mass transfer coefficient (kg/(m2 s))
inlet tube of the circulation line, the bottom part of the crys-
kr  surface integration rate constant (kg/(m2 s))
tallizer, the heater, and one compartment for the pump and
M molarity (mol KDP/kg H2 O)
piping. They used single-phase CFD simulations for getting
N impeller speed (1/s)
the stream pattern for the liquid in the crystallizer. Consider-
n growth order
able profiles were observed for a number of relevant process
Qi,j volume flow (m3 /s)
variables. According to Kramer et al. (2000), 5 compartments
R universal gas constant (J/(K mol))
might be too few for realistic description of the crystallizer. Ten
Rg overall growth rate (kg/(m2 s))
Cate et al. (2000) developed a compartmental model with 21
T temperature (K)
compartments for modelling a 1100 dm3 DTB crystallizer. They
Unorm velocity (=1 mm/s)
used CFD simulations for determining the flow rates and the
Uslip slip velocity (mm/s)
local rates of energy dissipation for each compartment. Their
Vi volume of block i (m3 )
CFD simulations gave a new insight in the flow characteris-
z thickness of the mass transfer film (mm)
tics of the 1100 dm3 DTB crystallizer, showing CFD simulations
necessary for the construction of a detailed compartmental
Greek symbols
model.
ˇ0 , ˇ1 parameters in Pitzer equation
Researchers from the Helsinki University of Technology
εi average turbulence energy dissipation (m2 /s3 )
have also several publications dealing with compartmental
± mean ionic activity coefficient
approach. Alopaeus et al. (1999) modelled drop populations
,  chemical potential and change in chemical
in a liquid–liquid system in a stirred tank. They used a
potential (J/mol)
multiblock stirred tank model with drop population balance
 number of moles of ions formed from 1 mol of
equations. Their tank was divided into 11 subregions. The
electrolyte,  = 2 for KDP
flows between the subregions and the local turbulence dis-
 act activity-based supersaturation
sipations in the different subregions were obtained from
Subscripts the work of Bourne and Yu (1994). Alopaeus et al. (1999)
i interface observed using about 15 drop classes to give quite reason-
ref reference value able results. They suggested the use of the model for other
processes dealing with stirring and population balances. In
Superscripts their later work Alopaeus et al. (2002) verified by CFD simula-
* saturated condition tions the flow model they had used. Laakkonen et al. (2006)
** dimensionless value studied bubble breakage and coalescence phenomena and
multicomponent gas–liquid mass transfer in a 194 dm3 Rush-
ton turbine agitated vessel. They used the model of Alopaeus
sidered. Gravitational forces and molecular diffusion were et al. (1999) as a basis and developed a multiblock stirred
considered to be negligible compared to the convective trans- tank model with discretized population balances for bubbles
port. and two-film Maxwell–Stefan multicomponent mass trans-
Researchers from the Delft University of Technology have fer between gas and liquid. Single-phase CFD simulations
several publications dealing with compartmental modelling. were used for obtaining the flow velocities at the interfaces
Evaporative crystallizers of different sizes and configurations between the subregions, the pressure gradients and the dis-
have been modelled by Kramer et al. (1996, 2000), Bermingham tribution of dissipation rates of turbulent energy. Laakkonen et
et al. (1998) and Ten Cate et al. (2000), just to name a few. All al. (2006) used experimental bubble size distribution and mass
of the mentioned studies are dealing with ammonium sul- transfer data for fitting the model parameters. Their model
phate. Kramer et al. (1996) modelled crystallization process included 23 ideally mixed subregions. To minimize the dis-
in a 970 dm3 Draft Tube Baffle (DTB) crystallizer. They divided cretization error Laakkonen et al. (2006) used 70 bubble size
the crystallizer into four compartments which were dictated classes.
by the geometry of the crystallizer: a mixing zone at the bot- We used a multiblock model with 66 blocks and 26 crystal
tom, the inner draft tube, the boiling zone near surface, the size classes to simulate crystal growth in a 100 dm3 vessel.
outer draft tube. Clear differences in the conditions inside dif- Our model was based on the model by Laakkonen et al. (2006)
ferent compartments were observed, proving the well-mixed but modified for solid–liquid system. We imported from CFD
assumption for the crystallizer questionable. Bermingham et simulations to our multiblock model the flows between the
 chemical engineering research and design 8 8 ( 2 0 1 0 ) 1297–1303 1299

blocks, accelerations and turbulent energy dissipation rates.  ˇ1   √   √ 

B± = 2ˇ0 + 1 − 1 + 2 M − 2M exp −2 M (8)
Slip velocities were included in our model. 2M

Substance dependent parameters ˇ0 = −0.101, ˇ1 = −0.02 and

2. Growth model
± = 0.017 for KDP and temperature dependent value of the
C˚
Debye–Hückel parameter A˚ = 0.39492 (kg/mol)1/2 at 30 ◦ C were
The growth model used in this study was developed based
taken from Partanen et al. (2003).
on the single crystal experiments of KDP (Liiri et al., 2006).
The power-law growth model including activity-based driving
3. Experimental
force for KDP was used.
The fundamental driving force for crystallization from elec-
trolyte solutions is (Kim and Myerson, 1996): The experimental information used for verification of the sim-
ulations in this contribution includes the measurements of
    the flow patterns and the slip velocities with the Particle Image
  − ∗ a± ± c
= =  ln =  ln = act (1) Velocimetry (PIV) and the crystal growth experiments. All the
RT RT a∗± ∗ c∗
±
experiments were done in a 100 dm3 suspension crystallizer,
The same concept is also referred as the activity-based super- diameter of which was 400 mm. The crystallizer was equipped
saturation  act . The thermodynamically exact overall crystal with four 40 mm baffles. The experiments were done with
growth rate determined both by the mass transfer of solute two Rushton type 6-flat-blade turbine impellers and with two
and by the surface integration to the crystal lattice is (Kim 3-blade marine propellers, diameter of all the impellers was
and Myerson, 1996): 135 mm.
PIV measurements were made using saturated KDP solu-
 n tion and a small amount of sieved KDP crystals. In the PIV
a± a
Rg = kd  ln = kr  ln ±i (2) measurements two consecutive flow images are taken, at
a±i a∗±
times t = t0 and t = t0 + t, the time interval t is very short.
Velocity of the liquid is calculated from the displacements of
Eliminating the interface activity a±i from Eq. (2) gives:
the tracer particles during t. Velocities of the particles are cal-
 n  n culated from the displacements of the crystals during t. For
a± Rg Rg successful measurement it is essential to recognize the same
Rg = kr  ln ∗ −  = kr act −  (3)
a± kd kd particle from both the images. Thus the particle concentra-
tion in the suspension cannot be high. The correct selection
The mass transfer coefficient kd  is in this study presented as of the fluorescence tracer particles, the suspension density of
the reflecting crystals and the filtering lenses in the cameras
k2d
kd = A + (4) allows obtaining simultaneous flow patterns for the crystals
z and the solution. The measurement system and the measure-
ments of the flow patterns and the slip velocities are presented
Parameter A is used to give for mass transfer coeffi-
more in detail in Hatakka et al. (2008, 2009).
cient in stagnant fluid a value greater than zero, value of
In the crystal growth experiments the samples of the
A = 1.1 × 10−4 kg/(m2 s) gives equal kd  with Eq. (4) and with
suspension and of the mother liquor were taken from six
Sherwood number = 2 when the thickness of the mass transfer
locations near the vessel wall, at different heights from the
film is 9 mm.
bottom. Suspension density, crystal size distribution and the
The thickness of the mass transfer film, z (mm), was
concentration of the mother liquor were determined from the
described with equation (Liiri et al., 2006):
samples.
 B2  B3
Uslip Uslip
z = B1 × + Bz (MKDP − MKDP,ref ) (5) 4. CFD simulations
Unorm Uslip,ref

For binary KDP-water system the evaluated values of con- Flow patterns were calculated for the cases with the Rushton
stants in Eq. (5) are (Liiri et al., 2006): B1 = 0.22 × 10−3 m, type impellers. Those impellers may not be the best possible
B2 = −0.4 and B3 = −0.25. MKDP,ref = 2.2 mol KDP/kg H2 O. choice for the industrial use but when testing a new simula-
Bz = 0.053 × 10−3 m. Unorm = 1 mm/s, Uslip,ref = 8.4 mm/s. The tion model this system gives valuable information about the
slip velocity in suspension crystallization is defined by the model’s abilities to deal with the local variations.
velocity difference between the crystal and the solution. Calculations of the flow fields, slip velocities and classifica-
Estimated parameters for KDP in Eqs. (3) and (4) are, with 95% tion of the crystals were done with a commercial CFD software
confidence limits, kr  = (6.4 ± 0.2) × 10−3 kg/(m2 s), n = 1.4 ± 0.02 CFX-11. Four separate simulations were done, including all
and k2d = (3.8 ± 0.15) × 10−7 kg/(m s) (Liiri et al., 2006). the combinations with two crystal sizes, 75 and 600 ␮m, and
Activity coefficients for binary KDP-water solution were two impeller rotation speeds, 250 and 300 rpm. 180◦ geome-
calculated from Pitzer equations (Pitzer, 1991): try model based on symmetry and computational grid with
100,000 control volume elements (120,000 nodes) was used.
 3 2 ˚ Structural grids were used for the CFD simulations because
ln ± = f  + MB± + M C± (6)
2 those enable more accurate results within shorter computa-
tional time than unstructured grids. Simulations were done
where using sliding grid technique and turbulent –ε flow model.
 √  Schiller–Naumann drag correlation was used for the momen-
M 2  √ 
f  = −A˚ √ + ln 1 + 1.2 M (7) tum transfer between the phases. This correlation under
1 + 1.2 M 1.2
predicts the drag coefficient for the large particles thus caus-
1300 chemical engineering research and design 8 8 ( 2 0 1 0 ) 1297–1303

ing over prediction of the calculated slip velocities for those.

The drag coefficient is a function of the particle Reynolds num-
ber, thus varying with particle size. In the Schiller–Naumann
correlation the drag coefficient is based on particle settling in
still water. In a real stirred tank there is present also the effect
of turbulence which in this model for drag calculations was
neglected. Despite of that we considered the accuracy given by
this model sufficient in this stage of the model development.
Time step which equals to 1/8 of one impeller revolution
was used in all the simulations, giving the time step of 0.025 s
for the impeller speed of 300 rpm. Average volume fraction
of the crystals was 0.001 in all the simulations. It equals to
the suspension density of 2.34 g/dm3 for KDP. The amount of
the crystals was similar than the one used in the experiments
done for verification of the flow profiles and the slip velocities.
The low suspension density in the experiments was due to the
limitations in the experimental technique.
Supersaturated KDP solution was modelled as a continuous
phase, having average values of 1100 kg/m3 and 0.0014 Pa s for
density and dynamic viscosity at 20 ◦ C. The properties were
calculated using equations from Wang et al. (2000). KDP crys-
tals were modelled as a dispersed phase, having density of
2340 kg/m3 . Buoyancy model based on density difference was
used. Gravity force of 9.8 m/s2 was included. Boundary condi-
tions at the vessel walls and at the impeller were set having
free slip for the crystals and no slip for the liquid phase. Fig. 1 – Local volume fractions of the 600 ␮m KDP crystals
(left) and the flow fields (right) in the 100 dm3 crystallizer,
simulated with CFD. Impeller speed 300 rpm, average
5. Modelling with the multiblock model crystal volume fraction 0.001. Division of the vessel into 66
blocks for the multiblock model is shown in both figures.
We used the multiblock model developed by Laakkonen The numbers inside the blocks on the left-side figure
(2006). We imported the activity-based growth model for KDP present the local suspension densities, kg/m3 , of the
in binary solution and modified the multiblock model for 600 ␮m KDP crystals, simulated with our multiblock model.
solid–liquid system to simulate crystal growth in a suspension
crystallizer. and dimensionless turbulence energy dissipations:
The volume of the crystallizer was divided into blocks
εi
on the basis of the CFD simulations, considering the follow- ε∗∗
i = (11)
(Vi∗∗ εi )
ing principles: (a) conditions inside every block should be as
homogeneous as possible, (b) the amount of the blocks large
Vi is volume of block i, εi (m2 /s3 ) is the average turbu-
enough to get realistic enough presentation for the hydrody-
lence energy dissipation in block i, taken from CFD. Turbulence
namic conditions in the vessel but still small enough to keep
energy dissipations are scaled in our multiblock model using
the computational time reasonable. CFD simulations were
the power numbers for the used impellers. This correction is
used to get the volume flows between the blocks, energy dis-
needed because CFD underpredicts the values of ε. Accelera-
sipations inside every block and accelerations in axial and
tions in and between the blocks, caused by gravity and mixing,
radial directions due to gravitation, centrifugal force and pres-
were included in our model. Discretized population balance
sure gradients. This data was used as the input data for the
equations were solved for each block.
multiblock model.
We tested our model with various amounts of the blocks
For the multiblock model input we used dimensionless
and then chose to use the model with 66 blocks, based on
pumping numbers between the blocks:
the comparison of the simulated velocities and the classi-
fication of the crystals with the CFD simulations and the
∗∗
Qi,j experimentals. Division of the vessel into blocks is presented
Qi,j = (9)
ND3imp in Fig. 1.
In experimental detection there were 92 crystal size
classes. Such an amount of size classes would have caused
where Qi,j (m3 /s) is the volume flow taken from CFD, N (1/s)
quite a long calculation times with the multiblock model. We
is the impeller speed, and Dimp (m) is the impeller diameter.
considered that by merging some of the size classes we could
Flows for both i → j and j → i directions were allowed in our
get remarkable savings in the calculation time with only minor
model but the areas for each of these flows on the border
decrease of accuracy. In the simulations we used the same cuts
between the blocks were evaluated from CFD and specified for
between the size classes than in the experimentals to keep the
the multiblock model separately. We also used dimensionless
results comparable with each other. The only difference was
subregion volumes:
that one size group used in simulations could include several
size groups from the experimentals.
Vi
Vi∗∗ = (10) First simulations with the multiblock model were done for
Vi studying the model’s ability to predict the classification of the
 chemical engineering research and design 8 8 ( 2 0 1 0 ) 1297–1303 1301

crystals. In those simulations we used the same crystal vol-

ume fraction, 0.001 (suspension density for KDP 2.34 g/dm3 ),
than in the CFD simulations.
The average suspension density in the crystal growth
experiments was estimated to be 120 g/m3 at the moment
taken as the initial condition for the simulations. The estima-
tion was done based on the measured values of the suspension
densities at six different locations in the vessel. This value
equals to the volume fraction of 0.05 for the KDP crys-
tals. We considered that suspension still dilute enough for
using the same values from CFD than for the more dilute
case as an input for the multiblock model. For more dense
solutions the fluid dynamics should be re-calculated with
CFD.
Growth of the KDP crystals in the 100 dm3 suspension crys-
tallizer was simulated with the multiblock model using 26
size classes of crystals, with minimum size of 0.4 ␮m and
maximum size of 2.0 mm. 10 min of growth at constant tem-
perature was simulated. Verification was done by comparing
the simulated results with the results from the crystal growth
experiments. Fig. 3 – Crystal size distributions at the locations of (a)
650 mm (upper) and (b) 90 mm (lower) from the bottom,
experimental distribution at the beginning and simulated
6. Results and discussion distributions at the selected time moments during growth.

Flow profiles and slip velocities simulated with CFD were ver-
ified with the PIV measurements. The agreement between
the simulations and the measurements was at first satis-
factory. The results were presented in Hatakka et al. (2008).
Recently some essential corrections were made to the compu-
tational grid used for the CFD simulations. Now the agreement
between the simulations and the measurements is good. Local
slip velocities of 600 ␮m KDP crystals calculated with our
multiblock model were compared with the results of the CFD
simulations, good agreement was found. Local suspension
densities of the 600 ␮m crystals and the flow fields simulated
with CFD are presented in Fig. 1. Local suspension densities,
kg/m3 , of the 600 ␮m KDP crystals inside the selected blocks,
simulated with the multiblock model, are presented as num-
bers on the left-hand figure in Fig. 1. The results of the CFD

Fig. 2 – Suspension densities in various locations of the vessel during crystal growth, simulated with our multiblock model.
The labels of the series on the left-side figures are the numbers of the blocks, locations of which in the vessel are presented
on the right-hand figure.
1302 chemical engineering research and design 8 8 ( 2 0 1 0 ) 1297–1303
Fig. 4 – Activity-based supersaturation of the mother liquor after the selected growth times as a function of the distance
from the bottom of the vessel, simulated with the multiblock model.
simulations are presented as volume fractions. Good agree-
ment is found between those simulations.
In the crystal growth simulation with the multiblock model
the average suspension density was 117 kg/m3 (equals to the
volume fraction of 0.05) at the beginning of the simulation.
The concentration of the mother liquor at the beginning of
the simulation was 2.28 mol KDP/kg H2 O, giving activity-based
supersaturation of 1.3456. The concentration of the mother
liquor decreased continuously due to the growth of the crys-
tals. Local suspension densities during the growth of the
crystals in the upper, middle and lower parts of the crystallizer
are presented in Fig. 2. From Fig. 2 we can see that the classifi-
cation of the crystals took about 30 s. After that the changes in
the suspension densities were mostly due to the growth of the
crystals. Average suspension densities of 30–50 kg/m3 in the
upper (TOP) and of 200–220 kg/m3 in the lower (BOT) parts of
the crystallizer were congruent with the experimental values
of 83 and 200 kg/m3 at the same locations.
Crystal size distributions in the upper and the lower parts of
the crystallizer at the selected time moments during growth,
simulated with our multiblock model, are presented in Fig. 3.
The comparison of the crystal size distribution after 30 s simu-
lation with the experimental one shows good agreement in the
lower part of the crystallizer. In the upper part of the crystal-
lizer the simulations gave larger fraction of the small crystals
and narrower size distribution than the experimentals. How-
ever, the common trend was reasonably good.
The concentration of the mother liquor as a function of the
height from the bottom after various growth times, simulated
with the multiblock model, is presented in Fig. 4. Concentra-
tion is highest in the upper part of the crystallizer and lowest at
the lower part of the crystallizer. Similar results was observed
in the crystal growth experiments. In the upper part of the
crystallizer the suspension density is smaller (see Fig. 1, left)
resulting smaller consumption of KDP from the mother liquor
for crystal growth and thus higher concentration is observed.
In the lower part of the crystallizer the suspension density is
higher and the amount of the large crystals having higher slip
velocities is higher resulting faster consumption of KDP from
the mother liquor and thus giving lower concentration there.
7. Conclusions
The result of this study was a method for modelling sus-
pension crystallizer using combination of CFD and multiblock
model. The method is useful for dynamic modelling of crys-
tal growth in suspension crystallization. It gives information
on the local conditions, e.g. velocities, suspension densities,
crystal growth rate, crystal size distribution in a crystallizer.
The results of this study give a good basis for the further
development of the multiblock model. So far we have only
crystal growth model included and the results are already very
promising. When also crystal breakage and nucleation mod-
els are introduced the multiblock model seems promising to
be used for simulating the whole crystallization process.
Acknowledgement
The authors thank the Academy of Finland (project 117155) for
financial support.
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