Numerical simulations of uid mixing and

optimization of mixers
O.S. Galaktionov, P.G.M. Kruijt, P.D. Anderson, G.W.M. Peters, H.E.H. Meijer
Dutch Polymer Institute, Materials Technology, Eindhoven University of Technology,
P.O. Box 513, 5600 MB Eindhoven, The Netherlands
email: [alexei,peterk,patricka,gerrit,han]@wfw.wtb.tue.nl
phone: +31 (0)40 2474823, fax: +31 (0)40 2447355
Abstract
A computational tool for fast simulation of laminar uid mixing, ca-
pable of dealing with industrial mixer geometries is presented. This
method uses extensive computations to create a sparse mapping ma-
trix (set of matrices) that describes uid transport between the cells
covering the ow domain. These extensive computations necessitate
parallel processing, which is easily realizable due to the huge number of
independent steps involved. Then, mixture evolution on a (large) time
step is computed using matrix-vector multiplications. We evaluate the
capability of the technique to cope with industrial mixer geometries.
This forms the basis for optimization of mixer design.
1 Introduction
Fluid mixing processes receive signicant attention because of their widespread
occurrence in nature and especially due to their importance for industrial ap-
plications. Although in many cases mixing is associated with turbulent uid
motion, mixing of viscous uids in laminar (low Reynolds number) ows consti-
tutes an important class of mixing phenomena. This type of mixing is typical
for polymer blending, food processing etc. While signicant advances in under-
standing of underlying mechanisms of laminar mixing have been achieved (see
e.g. [6]), numerical simulations remain computationally expensive, especially in
3D, therefore, require special methods.
The basis for studying mixing is an accurate determination of the velocity
eld. But unlike many other hydromechanical problems, this is only a rst,
although very important, step. A variety of techniques based on the tracking
of deforming individual uid volumes (see, for example, reviews in [7] and [10])
can be used to study mixing. The authors recently developed an adaptive three-
dimensional front tracking technique that takes stretching and curvature of the
interface into account. The method, originally reported at PVM-MPI97 [2]
strongly benets from parallelization of the code. Its details were later elabo-
rated in [1, 4]. Such direct techniques, however, remain expensive and are limited
only to initial stages of mixing.
Most practically interesting mixing ows exhibit temporal or spatial period-
icity. A recently developed mapping technique [1] exploits this repetitive nature
of the ow. It is based on the accurate tracking of uid volumes, but uses it
only once to create a large mapping matrix that describes uid exchange between
small nite size sub-domains during a large time step. This stage is computa-
tionally expensive and necessitates parallel computing as well as ecient and
exible way of sparse matrix storage. After that the evolution of concentration
(described by a concentration vector) is modeled with a sequence of matrix-
vector multiplications. Authors demonstrated the applicability of this technique
for simulation and optimization of mixing in 2D and 3D prototype ows. Now
we evaluate the capability of this technique to treat complex industrial ows.
2 Basics of mapping technique
The details of the technique are described in [3]. Here we briey outline its
principles. The mapping method is based on two simple ideas. First, instead
of a continuous eld of concentration (or an other volume-averageable material
quantity) the mixture is described by locally averaged concentrations in the cells
of a properly chosen spatial grid. Second, the ow is presented as a sequence of
basic discrete steps, for which a mapping from an initial grid to a nal grid is
computed. A ow domain is subdivided into n non-overlapping sub-domains

i
with boundaries
i
(not related to the mesh on which the velocity eld is
computed). The boundaries of the sub-domains are tracked from t = t
0
to t =
t
0
+t using an adaptive front tracking technique [4] that renes the boundaries
depending on their local stretching and curvature. The coecient
ij
of the
mapping matrix is dened as the fraction of the deformed sub-domain
j
at
time t = t
0
+ t that is found in the reference (as at t = t
0
) sub-domain
i
:

ij
=

j |t=t
0
+t

i|t=t
0
dV

j|t=t
0
dV. (1)
Figure 1 shows an example of the intersection of a non-deformed (initial) sub-
domain at t = t
0
with a deformed subdomain t later in the three-dimensional
case. Computation of the intersection volume involves an appropriate renement
of the surface grid, describing the deformed cell and the subsequent collapse of
all parts of the surface that lie outside the sub-domain with which intersection
is being computed.
The most important property of the mapping matrix (that enables mapping
computations with high spatial resolution) is that the matrix is sparse due
to the fact that, given the small time step t, the uid from one sub-domain is
transported to a limited number of resulting sub-domains.
Once the mapping matrix is computed, quantities, related to sub-domains
can be mapped. Such quantities should be additive and must not change the
ow eld. Since the mapping method assumes an uniform distribution of the
mapped quantity within each sub-domain, contributions from dierent donor
sub-domains are averaged. This averaging on every step leads to a systematic
error, that can be called a numerical diusion (since it blurs the sharp bound-
aries). It sets the limits on the acceptable maximum size of sub-domains.

Fig. 1: Computation of the elements of the mapping matrix : determining the

volume of the intersection of the deformed cell with initial cells.
The quantity being mapped in this work (unless stated dierently) is averaged
concentration of the marker uid. The concentration distribution is described
by a vector C, its components C
i
are the locally averaged concentrations in
the sub-domains
i
. If the initial distribution at t
0
= 0 is described by the
concentration vector C
0
, the concentration after time t can be computed as
C
1
= C
0
. If the same ow is continued, the concentration after n steps should
be dened as C
n
=
n
C
0
. The idea of the mapping method was formulated
by Spencer and Wiley [9], who proposed to analyze the mixing behaviour by
studying
n
. Such an approach is not suitable for high spatial resolution, since
the matrix
n
will not be sparse and, thus, becomes prohibitively large. Instead
of this, the concentration vector C
n
is computed in a sequence
C
i+1
= C
i
, (2)
without direct evaluation of
n
.
To validate the mapping approach the results of mapping computations were
compared to the explicit front tracking results in a prototype ows in a cubic
cavity, driven by the motion of two opposite walls [3] (see gure 2). The initial
volume of marker uid (c = 1 for marker uid and c = 0 everywhere else)
was mapped for a few ow steps using the 100 100 100 discretization of
the ow domain. Then, the boundary of the marker blob was recovered as an
isoconcentration surface c = 0.5 (gure 2c) . It closely matches the shape of the
explicitly tracked blob surface (gure 2b).
3 Mapping matrix computations
Although the mappings themselves are performed rather fast, computation of
the mapping matrix remains a computationally extensive task, since numerous
sub-domain boundaries must be tracked. In earlier 2D versions of the technique
all boundaries were tracked simultaneously (using a parallel algorithm, described
in [2]), and boundaries of individual deformed sub-domains were extracted af-
terwards. For complex 3D ows such an approach turns out to be restricted
(a) (b) (c)
Fig. 2: Comparison of front tracking and mapping results in a 3D cavity ow.
The ow is generated by four consecutive displacements of front and back wall in
X and Z directions. a) initial test volume; b) results of adaptive front tracking;
c) interface shape recovered from the mapping results.
by memory and storage capabilities. Each sub-domain is being tracked indi-
vidually and the related mapping coecients are computed. Since tracking of
each sub-domain can be performed independently, such computations are easily
parallelized.
The mapping technique requires the storage and manipulation of very large
sparse matrices (typically 10
6
10
6
as in [3]). We are using a special type
of sparse storage that not only enables the storage of large matrices but also
facilitates the parallel computations. The storage is column-oriented, thus, to
retrieve a particular element the search is performed along the column of the
matrix. Unlike a standard approach, however, the elements of the column are not
stored consecutively in the array. Instead, along with every non-zero element the
index pointing to the location of the next non-zero element of the same column
is stored. Thus, for a user the storage appears ordered. New elements are added
to the end of the list. As a result, the order in which the elements of the sparse
matrix are computed and stored can be arbitrary and does not cost extra when
handling the large sparse matrix. All the information about the sparse matrix
(the values of non-zero elements and indexing) is stored in the same integer array
(real values occupying the place of two integers), which facilitates the usage of
many dierent sparse matrices within the same program unit.
Parallel computations of the mapping matrix are performed in a master-
slave model. The master program initializes the storage for the sparse matrix,
i.e. generates indexing for initially empty matrix. After that the list of the initial
sub-domains, for which the mapping coecients still have to be computed, is
created, forming a pool of elementary tasks for slave processes. If the pool
of tasks is not empty, slave processes are spawned. General parameters, like
spatial resolution of the sub-domain grid, initial and nal time for the sub-
domain tracking and precision of the numerical integration of the equations of
motion, are broadcasted to the slaves.
Started slave processes receive a buer with general parameters and each of
them loads the velocity eld data. Then the slave process is ready to handle
requests from the master process. These requests normally contain the index of
the sub-domain to be tracked. Knowing this number, the mesh describing the
boundary of the coresponding sub-domain is generated by the slave process. It
is tracked in the ow using an adaptive front tracking technique. Then, intersec-
tions of the deformed sub-domain with undeformed sub-domains are computed.
For all initial sub-domains whith which an intersection is found, the index and
intersection volume are packed in a buer, which is sent to the master. After
that the slave is ready to handle new requests.
Note that in this layout the master program only deals with the storage
of the big sparse matrix and handles workload distribution among slaves. Slave
processes, in contrast, acquire the velocity eld but do not store the matrix itself,
only computing its coecients on request and returning them to the master.
Communications between program units is minimal, resulting in low overhead.
Separating velocity eld and mapping matrix into dierent programs helps to
avoid memory problems when the memory available per process is too restricted.
The possibility to store the coecients of the sparse matrix in an arbitrary order
is essential, since the sequence in which data is returned from the slaves can
not be predicted beforehand (complexity of individual tracking tasks can vary
signicantly).
The master program initially sends one task to each slave. Upon receiving
data back from any slave, new coecients are stored in a sparse matrix and a
new task is immediately sent to the same slave (rather simple kind of dynamical
load balancing). Thus, all of the slave processes are kept busy until the pool of
tasks is emptied. After every N (specied by user) sub-domain data received, the
master program saves data on disk. It is also possible for a user at any moment
to force the master program to save data and quit, stopping all slaves (special
message is broadcasted to them). Computations can be restarted afterwards.
4 Transport section of twin screw extruder
The mapping technique was recently tested in a prototype ow with simple
geometry [3]. In the current work we apply the same technique to the Stokes
ow of a viscous uid in a co-rotating twin screw extruder (TSE) [5]. Devices
of this type are widely used for melting, pumping and blending of polymers.
Within this paper we consider only the transport section of an extruder (other
types of screw sections are used to enhance mixing performance). Four conveying
elements of the TSE are shown in gure 3. Screws are tightly intermeshing and
have a self-wiping shape, scraping each others surface during rotation. Both
screws (see gure 3) rotate counter-clockwise viewed from the bottom in the
direction of the ow.
A ctitious domain technique, implemented in the SEPRAN nite element
package [8] was used to compute the velocity eld inside this mixing device. An
unstructured mesh, consisting of tetrahedra was used to compute the velocity
eld. The helical shape of the screws allows to use only a single computed
S4
S3
S2
S1
exit
entry
(a)
Sub-domain grid and mapping matrix
property value
n
x
n
y
n
z
184 100 48
# sub-domains:
- total 883,200
- used 291,284
- % used 33 %
Full matrix size 1, 766, 400 883, 200
( 1.56 10
12
)
non-zero elements 13, 011, 100
matrix density 8.34 10
6
(b)
Fig. 3: a) Transport section of the twin screw extruder. Four elements are
shown. b) Grid resolution and properties of the mapping matrix.
velocity eld, accounting for the angle of screw rotation in time by means of an
appropriate axial shift of the reference coordinate system.
Since the extruder is an open system, application of the mapping technique
has some special features. The grid of initial sub-domains covers one mixing
element (i.e. one period of the screws). Since the net transport of uid takes
place along the mixer, the resulting mesh, however, must cover at least 2 periods
of the screw: the same element as the initial mesh plus one downstream. We used
a structured rectangular grid, tightly enclosing the barrel of extruder (some cells
inevitably are falling beyond the ow domain) as the initial sub-domain grid.
The grid covering one screw element has resolution 184 100 across the barrel
and 48 cells along it. Due to the fact that general rectangular mesh is used,
only 1/3 of totally 883, 200 sub-domains are actually inside the uid and have
to be tracked. Out of uid sub-domains leave the corresponding columns in
the matrix empty.
Since two-lobe screws are used, the time period of the ow corresponds to a
180

rotation of the screws. However, using the symmetry of the system, every-
thing can be expressed in terms of deformation produced by just 90

rotation:
after that the shape of the ow domain becomes like initial one, but rotated by
180

. The mapping matrix actually describes the transport of uid, contained

in one element of the mixer, caused by 90

turn of the screws.

The details concerning the mapping matrix are summarized in the table in
gure 3b. Computations of the mapping matrix were performed on an Origin
TM
-
2000, using 32 processors. The total amount of CPU time required to compute
the mapping matrix (not measured exactly) is estimated as nearly one year. Only
parallelization made it aordable. Note that most of the CPU time is spent on
tracking the surfaces of deforming boxes in the ow. The performance can be
signicantly improved if a better approximation (higher order) for the velocity
eld is used. Some other ways to speed-up mapping matrix computations will
be discussed later.
Note that, although determining the mapping matrix is computationally ex-
pensive and necessitates the use of a parallel algorithm, the mapping itself is
rather fast: a single mapping is performed within 3 seconds on a single CPU.
5 Results: concentration and residence time distributions
The mapping matrix describes the transport of uid from one mixing element
(one spatial period of the screws) to the same and the next element. When the
mapping is performed for the long transport section of extruder, the spatial
periodicity is used: the same mapping matrix operates on every mixer element.
Although it is necessary to store uid concentration in the whole extruder being
simulated, the huge matrix that would describe complete transformation is never
built. Since the mapping involves only the source element and the next one, the
algorithm starts applying mapping from the last (exit) element and proceeds to
the rst (entry) one. This allows to use the same storage for distributions before
and after a mapping step. In this paper we show only rst four elements of TSE.
Treatment of the entry element is somewhat dierent: it not only gets the
material from itself but also receives a prescribed input (what would be otherwise
transported from the previous element). To prescribe the input the dierence is
made between the material entering through the left and right half of the barrel
in the entry cross-section. There are three types of uid in the mixer in our
simulation: uid 1 entering on the left, uid 2 entering on the right and matrix
uid 3 lling the whole extruder at t = 0. The mapping algorithm can handle
any number of components simultaneously. Presenting black-and-white images
in the text, we show uid 1, entering on the left, black (see gure 3a), the rest
remaining white.
Figure 4 shows how the material propagates along the extruder. The con-
centration of marker uid is shown in the cross-section made through the axes
of both screws. It takes approximately 3.5 rotations before the rst marker
uid reaches the exit, but the concentration pattern will be close to stable after
approximately 6 rotations.
The next gure shows the (nearly stable) concentration patterns achieved
in the extruder after 6 turns. The slices are made perpendicular to the axis at
3/4 height of each element (their location is shown in gure 3a). The images
in gure 5 show how a layered structure is developing along the mixer, and
where the material folds and thicker layers are likely to be found. The exact
distribution, certainly, depends on the inow conditions.
An even more interesting possibility oered by mapping method is its ability
to deal with residence time as well. The time that the material spends inside the
device is important for evaluation of the mixer design. Stagnation zones should
be avoided. Moreover, residence time should be minimal not only to increase
throughput but also to prevent thermal degradation of some molten polymers.
From another point of view the material should reside in a mixer long enough to
0.5 turns 1 turn 1.5 turns 2 turns
2.5 turns 3 turns 3.5 turns 4 turns
Fig. 4: Axial concentration slices in TSE.
section S1 section S2
section S3 section S4
Fig. 5: Concentration slices in TSE after 6 screw rotations. See gure 3a for the
location of the sections S1 S4.
achieve a desired mixture homogeneity. The redidence time distribution should
be narrow, but not too narrow in order to smooth out uctuations in the feed.
Computation of residence time involves a slight modication of mapping.
The residence time is not just carried with material as concentration but is in-
cremented on every time step. The material entering the mixer by denition has
0
1
2
3
4
5
6
7
axial cross-section
section S1
section S4
section S3
section S2
Fig. 6: Residence time (measured in screw rotations) in the transport part of
a twin screw extruder. The drawn white and black lines correspond with a
dimensionless residence time of 2 and 4 respectively.
zero residence time. Figure 6 shows the residence time distribution in dierent
cross-sections of the extruder. To ensure a stable (self-repeating after each half-
turn) distribution, 50 turns of the screws were performed. This gure reveals the
zones where the oldest material is likely to be found. Such zones occur not only
near the walls, which is expected, but also in the bulk of the ow. Interesting is
that material with a high residence time is more likely to be found on the screws
rather then on the barrel. This can be explained by the fact that the barrel is
being wiped by screws more eciently: screws have contact lines with the barrel
but only localized contacts with each other.
6 Conclusions and future work.
The mapping technique for numerical simulations of laminar mixing was
developed. Computation of the so-called mapping matrix in realistic mixer ge-
ometries requires large amount of CPU time and necessitate the use of parallel
algorithms. An ecient way of storage of large sparse matrices is required. The
technique being used here allows an arbitrary sequence of lling non-zero matrix
coecients and facilitates parallel computations with dynamical workload distri-
bution (done using message passing). Physically interesting results are obtained
afterwards at low computational cost using a single CPU.
The next step of this work will be an optimization of the mixer design. For
this, dierent type of the screw elements (transport, kneading, pressure-building
etc.) should be considered and a set of corresponding mapping matrices needs to
be computed. Combining them will make it possible to nd better sequence of
screw elements to achieve optimal mixing performance. Numerical optimization
is likely to be more cost eective then extensive experiments with dierent screw
designs. To reduce the computational cost, better (high-order) approximation
for the velocity eld should be used. Rectangular sub-domain grid used in this
work should be replaced by the grid specially tailored for twin screw extruder
geometries, having less dead sub-domains. After mapping matrices are nally
formed, they can be converted to more compact, physically ordered storage.
From a computational point of view, giving the master program also the
slave functions of tracking sub-domains can be benecial for ecient use of
processors (master program has idle states). This, however, results in larger
memory requirements. Authors were using PVM for message passing but are
planning to switch to MPI due to the latters wide acceptance and support.
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