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Studies of Diffusional Mixing in Rotating Drums via Computer Simulations
G. Kohring
To cite this version:
G. Kohring. Studies of Diffusional Mixing in Rotating Drums via Computer Simulations. Journal de
Physique I, EDP Sciences, 1995, 5 (12), pp.1551-1561. �10.1051/jp1:1995216�. �jpa-00247158�
Classification
Physics
Abstracts02.70c 46.10+z 62.20x
Studies of Diffusional Mixing in Rotating Drums via Computer
Simulations
G-A-
Kohring(~)
Central Institute for
Applied Mathematics,
Research Center Jülich(KFA),
D-52425 Jülich,Germany
(Received
24August 1995, accepted
in final form 29August 1995)
Abstract. Particle diffusion
m
rotating
drums is studied via computer simulations using afuit 3-D model which does net involve any
arbitrary
mput parameters. Trie diffusion coefficient forsurgie-component
systems agreesqualitatively
withprevious experimental
results. On trieother bond, trie diffusion coefficient for two-component systems is shown to be a
highly
nonbnear function of trie rotationvelocity.
It issuggested
that this results from acompetition
bet~veen trie diffusive motionparallel
to, andflowing
motion perpendicular to trie axis of rotation.1. Introduction
Rotating
arumsperform
critical functions in many industrial processes.They
are utilized for tasks such ashumidification, dehumidification,
convective heattransfer,
facilitation ofgas-sohd catalytic
reactionsand,
not theleast, ordinary mixing
orblending. Understaiiding
trie mech-anisms behind
partide mobility
inrotating
arums is animportant step
towardsrefining
theefficiency
of such processes. In the absence of mechaiiicalagitators,
momentum isimparted
to thepartides only
in trieplane perpendicular
to the rotation axis. Motionparallel
to the axis ofrotation occurs
through
momentumchanges
inducedby
trie collisions betweeiipartides.
Since these collisions occur more or lessrandomly
intime,
this motion is diffusive in nature. Untilnow most computer simulations bave
neglected
trie essential three-dimensional character of thesesystems and,
via two-dimensionalsimulations,
concentrated on trie motionperpendicular
to trie rotation axis
iii.
In trie present work the diffusive motion in thelongitudinal
directionis examined
using
a fuit three-dimensional mortel.Previous
experimental
studies of diffusive motion inrotating cyhnders
have concentratedon
single-component
systems, 1-e-, acylinder partially
filled with asingle partiale
type [2,3].
One-half of the
partides
weredyed
a different color in order to make themdistinguishable.
These diffusion
experiments
weresimplified through
trie use of an idealstarting arrangement:
initially,
the coloredpartides
areaxially segregated
so that mixing occursonly through
the diffusive motionparallel
to the rotation axis. Under these ideal circumstances, someaspects
of(*) g.kohring©kfa-juehch.de
@
Les Editions dePhysique
1995the diffusive
mixing
can be studiedanalytically
andHogg
et ai. [2] obtainedgood agreement
between thetheory
andexpenment.
The present
study
focuses on diffusion intwo-component
systems. Diffusion in two-componentsystems
isexpected
to exhibit characteristics not found insingle-component systems,
because the former have been shown to exhibit spontaneous materaisegregation
[4]. In this form ofsegregation
several bandsparallel
to the rotation axis are formed. These bauds altemate be-tween the two material
types
and there isnormally
an odd number of such bands. The natureof this
phenomena
is notcompletely understood, however,
it is dear that diffusion mustplay
an important rote. Indeed the results to be
presented
here demonstrate a distinct difference between the diffusion in1-component
and2-component systems.
In the
following section,
a three dimensional mortel forcolliding,
visco-elasticspheres
ispresented
and its numencalimplementation
is discussed. The next section describes the ex-penmental arrangement. Following that,
trie results arepresented
and discussed. The paper condudes with somespeculative
comments on the mechanisms behind materaisegregation
in rotation arums.2. A
Computational
Model forVisco-Elastic, Mesoscopic, Spherical
ParticlesThe contact-force mortel
presented
here is based upon a visco-elastic mortel for the collision of two mesoscopic,spherical partides developed
over the last 100 yearsby
Hertz[5],
Johnson et ai.[6],
Kuwabara and Kono I?i and Mindlin [8]. This mortel is free ofarbitrary
parameters inthe sense that ail
input
variables are materaiproperties
amenable toexpenmental
verification.The mortel involves four
key
elements:1) particle elasticity, 2)
energy lossthrough
internaifriction, 3)
attraction on the contact surface and4)
energy lossthrough
the action of frictional forces.2.1. PARTICLE ELASTICITY. As demonstrated
by
H. Hertz[Si,
the deformation of elasticpartides
of finite extent leads to a nonhneardependence
between the compressive force and the compressionlength.
~~Î~~~'~ E~
il v(~Îj il v)) fi~~Î~ ~~'
~~~
where,
hj
= R~ +Rj X~ Xj
[,(2)
and,
~°
ÎÎ ÎÎ
~~~
Here,
R~symbolizes
the radius of the1-thparticle.
E~represents
the elastic modulus and v~the Poisson ratio.
X~
is theposition
vector of the1-thpartide
audn(
indicates a unit vectorpoiuting
from grainj
tograin1 perpendicular
to the contact surface.(Because
ail the forces descnbed here are contactforces, they
are nonzeroonly
ifh~j
> o-12.2. INTERNAL FRICTION.
Energy dissipation
due to the viscous nature of the solid par- tiffes ~vas first studiedby
Kuwabara and KonoI?i
more than acentury
after Hertz's work.They
obtained thefollowing
expression for the non-conservative viscous forceacting dunng
acollision:
~~~~~~~
~B~ il a/Î~ÎÎj il a)) ~Ù~~Î~ ~~'
~~~where,
~~ 1111~
~~~
and,
~~
~°~
j31~
+
ÎÎj'
~~~(~ and q~ are the coefficients of
viscosity
associated with volume deformation and shear.v(
is the relativevelocity
of thecolliding partides
normal to the contact surface.2.3. SURFACE ATTRACTION. When two surfaces are
brought
into contact an attractive force due to the attractive part of the inter-molecular interaction arises. The case ofsphencal partides composed
of moleculesinteracting
via a Lennard-Jonespotential
was first studiedby
Hamaker [9] for non-elastic
grains.
It was extended to the case of elasticgrains by
Dahneke[loi.
The form used here was introduced
by
Johnson et ai. [6] for ageneral
molecular interaction characterizedby
the surface energy,W~j,
of thecontacting
materials.~meso
~
~ ~°~
~'~13
~Î ~3 ~Î~J
~~~/~3/4
~l j~j
~3 3 E~
il v))
+Ej il v))
R~ +Rj
~3 ~3Note the small power,
1/4,
to which the reduced radius is raised. Since theweight
of aspherical grain
isequal
to4/37rpgR~,
there will be agrain
size for which theweight
of aparticle
isequal
in
magnitude
to this attractive force. Partides smaller than this critical size expenence this interaction as an adhesive.Typically,
this cntical grain size is on the order of1 mm[11].
Forgrain
sizes muchlarger
than about 1 cm, this force can beneglected.
2.4. EXTERNAL FRICTION FORCES. The frictional forces which
develop
under conditionsof
slip parallel
to, or rotation about the normal to the contact surface were first studiedby
Mindlin
[8].
Mindlin'soriginal expression
iscomputationally expensive,
therefore asimplified
expression is used which amounts to
assuming
that nopartial slipping
of the contact surfacesoccurs.
~~~~~~ °~~~
Î
G~
(2 ÎÎ ÎÎÎ
(2
v~)iÙ~Î~'~ ~~
~j
~~~
iJ
G~ is the shear modulus of the material and p is the static friction coefficient. ôs is the
integrated slip
in thesheanng
direction since thepartides
first came into contact. ès is allowed to increase until thesheanng
force exceeds the hmitimposed by
the static friction. At thatpoint
the contactslips
and ôs is reset tozero.
Walton and Braun [8] were the first who
attempted
toincorporate
Mindlin's frictiontheory
into their simulations using what
they
called the"incrementally slipping
friction mortel". Their mortel iscomputationally
moreexpensive
thanequation (8), however,
thequalitative
resultsappear to be the same.
When there exist a relative rotation about the axis
perpendicular
to the contactsurface,
then the frictional forces will induce a moment to counteract this rotation. In Mindlin's
theory
this induced moment is descnbed
by
thefollowing equation
whenpartial slipping
isignored:
~icouPie
= ~~~
8 Gi GJ
~°RIRJ
~~~/~3/2
~3 3 G~
(2
vj +Gj (2
v~) R~ +Rj
~3 'ÎÎiÙ~Î~~ ~~ ~~~~~"~~~
~~~uJ~
is thevelocity
about the axisperpendicular
to the contact surface. ôa is theintegrated angular slip.
Itplays
the same rote as ôs does forslip along
the shear direction.2.5. THE COMPLETE MODEL. In addition to the
couple
describebj, equation (9)
there wiÎÎ be torques inducedby
the action of the shearforces, given
inequation (8).
F[(~~~"~,F]j~~°~
and
F(~~°
do notproduce
any torques becausethey
actradially.
In total, the mortel described here
depends
uponeight
materialparameters. (In
additionto the seven identified
above,
thedensity
of the materialmaking
up thepartides
is needed inorder to calculate the masses used for
integrating
Newton'sequations
ofmotion.) Although
ail of these parameters are iii
priuciple measurable,
their determinatiou may, in some cases, beproblematic. hleasuring
the internaiviscosities,
forexample,
is a difficult task.Fortunately,
it is not necessary to know these parameters to
high
accuracy in order to obtaingood
results from the simulations.2.6. A NOTE ON THE ALGORITHM. The
computational procedure
used here is ageneraliza-
tion of the molecular
dynamics
method and consists ofcalculating
thepositions
and velocities of eachpartide
at every timestep [13].
As aprerequisite
the forcesacting
between ailpairs
ofpartiales
must be calculatedusing
theprocedure
described in theproceeding
section. Theresulting
forces are thenemployed
tointegrate
the Hamiltoniaii form of Newton'sequations
of motion.Modem
workstations,
and modemparallel
computers, are moving to cache basedsystems
in order to overcome the everincreasing
gap between processorspeed
and memoryspeed. Using
such
systems
in an eilicient manner poses a different set ofproblems compared
to those faced when using vector machines. Inparticular
datalocality
and cache reuse are themajor
concemson cache based systems.
The
algonthm
used in thepresent
studiesattempts
to addresses these issues. Acomplete description
of the program ~vill begiven elsewhere,
here it suffices to mention theprogram's efficiency
m terms of its executionspeed
on variousplatforms.
By
way of companson, one of the fastest 2-D programs mentioned in the hterature runsat 28.2
Kups (thousands
ofparticle updates
persecond)
on a SunSparc-10 [14].
That 2-Dprogram was
ported
to aSparc-10
afterhaving
beenoptimized
for a vector machine.By
companson, the
present
3-D program wasoptimized
for datalocality
and cache reuse and thespeed
is given in Table 1.Table I. This table
gii~es
the programspeed (m
thousandsof part~cie updates
petsecond)
oni~arious processors. For these
test,
a densesystem consisting of
9261particies
in a 3-D cube withperiodic boundary
conditions on aii sides mas used.processor
Speed (Kups)
Sparc-10
24.1Sparc-20
37.5SG R4400 41.3
IBM-Power2 45.2
3.
Description
of theExperiment
The diflusional processes inside a
rotating
arum can be studiedusing
anarrangement
firstsuggested by Hogg
et ai. [2]: a arum orientedparallel
to theground
ispartially
filled iv.ith t~votypes
ofdistinguishable particles.
Onetype
in the left half and onetype
in theright
half as shown inFigure
1.2R
g
C2
Fig.
1. Schematicillustrating
theexperimental
set-up.Initially
the two material components, Cl and C2are well
separated.
As the arum rotates about its axis at a constant
speed,
momentum isimparted
to theparticles
in theplane perpendicular
to the axis of rotation. Motionalong
thelongitudinal
direction occurs
only through
random momentumchanges
inducedby
collisions between par- tiffes.Hence,
motionparallel
to the axis of rotation is diflusive.The diffusion
equation
for the concentration of each comportent can be written as:ôfif
~ ôz2where the natural definition of time for this system has been
used, namely:
the number ofrevolutions, tif. Ci (z,tif)
is the concentration ofcomponent along
the rotation axis.Equation (10)
can be solvedsubject
topartide
conservation and to the initial condition discussedabove, yielding
[2]:1 ~ °° i
j~ ij2 2j~fif j~ ij
~~~~'~~
2 ~ 7r 2n
-1~~~
~L2~
~~~~
L
~Î
(11)
z lies m the range
-L/2
< z <L/2.
A similar result is obtained for the second
component.
In thecomputer
simulations the average location of ail thepartides belonging
to aparticular component
can be measured with ahigher
accuracy than the
particle
concentration as a function ofposition.
Fromequation (11),
the averageposition
is:ce +1
_12~
i)~~~~~j
~~~~8L
~
~i ~ eXp< z >1~
/ (2n 1)~
L2j13j
n=1
~2
~ifj
ç~
$
exp ~2
Equation (13)
is agood approximation
toequation (12).
It caneasily
be checked that ail thehigher
order termstogether
contributeonly
about3%
to the average attif
= 0. For
larger tif,
the
higher
order terms becomecompletely negligible. Hence, by measuring
< z > as a function oftif
onecan via
equation (13)
obtain the diffusionconstant,
D.The
computer experiments
make use of softspheres,
1-e-,particles
with an elasticmodulus,
E
m~
10~N/m~.
It ispossible
toactually
manufacture and usepartiales
with such low elastic moduli inlaboratory experiments
[6]. Indeedthey
are valuable forstudying inter-partide
interactions. The purpose of
using
them in thepresent
simulations is to savecomputer time,
since theintegration
time step must be smaller than the collision time which varies hke t~ m~fi@
[5] forparticles
of massm.
Usiiig
a normal value of E m 10~~ would have increased the cpu time 300-fold.Table II list the material parameters and Table III list the
tribological parameters
used in the present simulations. As can be seen the softness of thepartides
is reflected notonly
in theelastic
modulus,
but also in the internai viscosities.Table II. Materiai
parameters
usedfor
thesoit spheres
in thepresent
simulations.(See
the teztfor
anezpianation of
thesymbois. )
Parameter Material-1 Material-2 Material-3
1-o x 1-o x I.o x
G 0.3 x
106 N/m2
0.3 x106 N/m2
0.3 x106 l~/m2
v 0.25 0.25 0.25
(
5000 Poises 5000 Poises 5000 Poisesq 5000 Poises 5000 Poises 5000 Poises
p 1000
kg/m~
1000kg/m~
1000kg/m~
R 0.0036 m 0.0024 m 0.0030 m
Table III.
Triboiogicai parameters
usedfor
thesoit spheres
m thepresent
simulations. ij
mdicates the value theparameter
takes when aparticie of
materiaitype1
is in contact with aparticie of
materiaitype j. (See
the teztfor
anezpianation of
thesymbois.)
Parameter 1 1 2 2-2
1-3, 2~3,
3-3p o-1 0.2 o-à 0.2
W 0.2
J/m2
0.2J/m2
0.2J/m2
0.2J/m2
The watts of the mixer are also
composed
ofparticles
in order to reduce thecomplexity
of the force calculation. In thepresent
simulations material-3 was usedexdusively
for the arum watts and materais & 2 where used for theparticles
inside the arum.Note,
the difference in p for the three materials. Previousexpenmental
studies ofrotating
drums indicate that materials withsignificantly
diflerentangles
of repose, maysegregate
rather than mixduring
the course of theexperiment
[4]. In thesimulations,
diflerences in theangle
of repose are achieved
by
varying either p, the coefficient of static friction orby
varyinglf,',
the surface energy. Since common
expenments
use mixtures of sand andglass beads, varying
p, while
keeping
W constant shouldyield
results ~vhich are morereadily comparable
with expenments.The
cylindrical
arum used in thepresent
simulations was 12 cmlong
aria 8 cm indiameter, giving
anaspect
ratio of1-à- At thebeginning
of thesimulation, equal
masses ofpartides
from materials or 2 wereplaced
in the arum as described above. The arum was then rotated ata constant
angular speed.
Atypical
simulation involved about 1000partides
inside the arumand 1000
partides making
up the arum watts.4. Results and Discussion
As a first step the self-diffusion for
particles composed
of material is studied.(This
is doueby giving
eachpartide
atag corresponding
to that half of the arum iii which itstarted.)
The averageposition
in thelongitudinal
direction(denoted by: z)
isplotted
inFigure
2 as a function of the number of arum revolutions for two different rotationspeeds.
As to beexpected,
theparticles
diffused faster athigher
rotationspeeds.
A further
understanding
of the diffusion process can be obtainedby studying
aiiimated videos of therotating
arum. The videos show quitedearly
that diffusion is initiated at the free surface of thegranulate,
diffusion in the bulkplays
a subordinate rote for the case of asingle species. Basically, partides brought
up to the free surface via the action of the drum's rotation execute a random walkparallel
to the axis of rotation asthey
rollalong
the surface.From
Figure
2 and similarplots
the diffusion constants can be extracted. Aplot
of the self-diffusion coefficient as a function of rotationspeed
is shown inFigure
3. This data agreesqualitatively
with theexperimental
results of Rao et ai. [3].Quantitative agreement
is notexpect
because Rao et al. areusing partides
with different materialproperties.
The case of two
diffusing species
has not, to ourknowledge,
been studiedexperimentally.
Figure
4depicts
the averageposition
of thepartides composed
of materai 1 asthey
diffusethrough particles composed
of materai 2. Note thequalitative
differeiice betiv.een thisfigure
and
Figure
2. For thetwo-species situation,
the diffusion rate isiiearly
the same for the two rotationspeeds
and in fact it isslightly
smaller at thehigher
rotation rate. This countenntuitivephenomenon
exists over a range of rotationspeeds
as illustrated inFigure
5.o.1
2.0 Hz +
10.0 Hz +
fi
O.oi
il
v +
+Éj,3u,((
~~ +
Î,~
, +- +
++
0.001
0 5 10 15 20
N
Fig.
2. Self~diffusion: average position as a function of the number of revolutions tif for two different rotationspeeds.
o.ooi
o. oooi
ce~
a
1
le-05
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
~ lrev/sl
Fig.
3. Diffusion coefficients for self-diffusion as a function of trie number of revolutions.o .1
2.0 Hz .
10.0 Hz +
à
o.oi il
0.001
0 5 10 15 20 25
N
Fig.
4.2-Component
diffusion: averageposition
as a function of trie number of revolutions tif fortwo different rotation
speeds.
Again,
animated videos shed somelight
on the processestaking place.
Since thepartides
of material 2 have alarger
coefficient of static friction than those of materai1,
theirangle
ofrepose is
larger,
which means thatthey
will tend to roll downhill onto theparticles
of material 1. Thepartides
of material 2 are also smaller than those of materai1,
hencethey
are able todiffuse
through
material 1 trotonly
at thesurfaces,
but also in the bulk.(As layers
of species 1move
past
each otherthey
open up voidsthrough
which the smallerparticles
carimove.)
For thetwo-species
case, diffusion in the bulkplays
alarger
rote than for thesingle-species
case.Another indicator of the enhanced
mobility
of the smallerparticles
is givenby
the ratio of the total kinetic energy of the smallpartides
to that of thelarger partides. Figure
6 showso.ooi
f
0.0001
~~
~ i 1
1
ie-05
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
~ lrev/sl
Fig.
5. Diffusion coefficients for2-comportent
diffusion as a function of trie number of revolutions.0.8
0.7
°°~
j
d~ O.S
(
~'~
i
(
0.30.2
o.1
0
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
Qlrev/s)
Fig.
6. Trie ratio of trie average kinetic energy forpartiales composed
of material 2 to that forpartiales composed
of material 1.this ratio as a function of the rotation
speed.
The sohd fine indicates theexpected
ratio if the averagevelocity
ofpartides belonging
to both species wereequal.
As can be seen, the measured ratios lie above thishne,
thus the smallerpartides
are moving, on average, withhigher speeds
than thelarger partides.
In otherwords,
the diffusion in thistwo-component system
isbeing
drivenby
the smallerpartides.
At
larger
rotationspeeds partides
roll clown the surface fasterleaving
less time for motionparallel
to the rotation axis.Hence,
the diffusion processes are slowed because their are fewerpartides
fromspecies
2rolhng
onto those of species 1.Eventually,
as the rotationspeed
increases, the entire free surface will fluidize
allowing
for increasedmobility
in thelongitudinal
direction and the diffusion coefficient increases.
If the rotation
speed
is increased stillfurther,
oneeventually-
enters thecentrifugal
regimewhere the
partides
are held to the inner surface of the arum viacentrifugal
forces. In thisregime
ail diffusion must come to a hait. Thisimplies
that there must be a maximum diffusion coefficient at some rotationspeed larger
than those which coula be studied here.Likewise,
as the rotationspeed
decreases towards zero themobility
of the smallpartides
must also decrease until the diffusive motionstops, consequently,
there must also be a maximumdiffusion coefficient at some rotation
speed
much smaller than those which coula be studied here.5.
Summary
and ConclusionsA
computational
mortel for the collision of two visco-elasticspheres
which isindependent
of
arbitrary
parameters has beenpresented. Using
this mortel the diffusion ofpartides
ina three-dimensional
rotating
arum has been studied. Themajor
result is that the diffusion coefficient for atwo-component system
has a much richer structure thananticipated by studying
a
single-component system.
This isprimarily
due to thelarger mobility
of the smallerpartides compared
to that of thelarger partides.
One
phenomena
inrotating
arums which has beengiven
agood
deal of attention in the literature is thespontaneous segregation
of two materialtypes [4].
In atypical experiment,
one
component
is smaller androugher land
thus has alarger angle
ofrepose)
than the other.After about 5 minutes of
rotation,
the two materialsspontaneously segregate
into a series of bandsparallel
to the rotation axis. Thecomposition
of the bands altemates betweenhigh
concentrations of
component
andhigh
concentrations ofcomponent
2. In most cases there isan odd number of
bauds,
with thesmaller, rougher partides
located at the erras of the arums.The mechanisms which create this banded structure are
fairly
well understood. A statistical fluctuation in the concentration of thesmaller, rougher component yields
a local increase in theangle
or repose. Thelarger particles
will tend to roll away from such alocality,
thusdepleting
their numbers in the
region
of the fluctuation which drives theangle
of repose to evenhigher
values.
Now,
it is trotcompletely
understoodwhy
the bauds should be stable, smce as shownhere, partide
diffusion will tend todestroy
the banded pattem.This
phenomena
occurs on a time scale which is toolarge
to be simulated withpresent
resources,however,
the above results can beapplied
to thisproblem.
Thepresent
work has shown that diffusion intwo-component systems
is drivenby
themobility
of the smallerpartides.
Therefore it is
possible
to uiiderstand thestability
of bandpattems
as follows. Let a band oflarge particles
exist between two bands of smallerpartides.
If the rate at which the smallparticles
diffusethrough
thelarger particles
islarge enough,
then the smallpartides
from one baud can diffusethrough
the band oflarge partides
andi~eplenish
the baud of smallpartides
on the other side. Now if the current of small
partiales
isconserved,
then diffusion of thelarge particles
into the regionoccupied by
the smallpartides
will bedepressed
due togeometrical
factors.
This idea
implies
thatonly systems
with an odd number of bands arestable,
as is indeedreported
iii the literature.(There
has beenonly
onereported experiment yielding
an even number of bands[4],
howeverthey
dia not use asimple cylindrical arum,
ratherthey
useda more
complicated
arumshape
which enhanced theangle
of repose of thelarger particles.)
Fuitliermore it
explains why early
expenments daimed that thesegregation
started with the smallerpartides
at the erras of the druni. Indeed any otherarrangement
wouldnecessanly
beunstable.
It may be
possible
to test these and other ideas on spontaneous materaisegregation
m thenear future
through
the use ofhigh performance computer systems.
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