Beruflich Dokumente
Kultur Dokumente
Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy
Department of Biotechnology and Chemical Technology, Aalto University, Kemistintie 1, 02150 Espoo, Finland
a r t i c l e
i n f o
Article history:
Received 15 September 2015
Revised 21 June 2016
Accepted 22 June 2016
Available online 25 June 2016
Keywords:
Moment boundedness
Moment realizability
Generalized population balance equation
(GPBE)
Quadrature-based moment methods
(QBMM)
OpenFOAM
a b s t r a c t
In this contribution some crucial numerical aspects concerning the implementation of quadrature-based
moment methods (QBMM) into the open-source Computational Fluid Dynamics (CFD) code OpenFOAM
are discussed. As well-known QBMM are based on the simple idea of solving a kinetic master equation,
not in terms of the underlying number density function (NDF), but in terms of the moments of the NDF
itself, via moment transport equations. These numerical aspects are in fact very often overlooked, resulting in implementations that do not satisfy the properties of boundedness and realizability for the moments of the NDF. Boundedness is an important property (i.e., moments of the NDF have to be bounded
between some minimal and maximum values), that in turn depends on the initial and boundary conditions. Boundedness can be guaranteed by using a consistent approach with respect to the constraints imposed on the transport variables, such as dispersed phase volume fraction. Realizability is instead related
to the existence of an underlying NDF that corresponds to a specic moment set. It is well-known that
time and spatial discretization schemes can corrupt a moment set unless they are specically designed
to preserve realizability. One popular choice is to use ad-hoc pseudo high-order schemes to ensure realizable moment set is obtained. In this work, moment transport equations are implemented in the CFD
code OpenFOAM using a similar form proposed by Weller (2002) for preserving the boundedness of the
volume fraction, together with the numerical schemes of Vikas et al. (2011) for ensuring moment realizability. The effectiveness of such implementation is illustrated on two simple examples, taken from our
work on the simulation of uid-uid multiphase systems.
2016 Elsevier Ltd. All rights reserved.
1. Introduction
The generalized population balance equation (GPBE) describes
the evolution of multiphase particulate polydisperse systems
(Marchisio and Fox, 2013; Ramkrishna, 20 0 0) that nd applications in many different elds, from physics and chemistry to engineering. Many different solution methods for the GPBE were proposed in the literature in the latest years (for an overview of
these approaches, the reader may refer to the work of Marchisio
and Fox, 2013). Among them, quadrature-based moment methods (QBMM) gained huge popularity in the last decade due to
their low computational demand. Many methods belong to this
category: the Quadrature Method of Moments (QMOM) (McGraw,
1997), the Direct Quadrature Method of Moments (DQMOM)
Corresponding author at: Department of Biotechnology and Chemical Technology, Aalto University, Kemistintie 1, 02150 Espoo, Finland.
E-mail address: antonio.buffo@aalto. (A. Buffo).
http://dx.doi.org/10.1016/j.ijmultiphaseow.2016.06.017
0301-9322/ 2016 Elsevier Ltd. All rights reserved.
224
n ( , u; x, t )d du dx
represents the expected number of elements of the disperse
phase in the innitesimal volume dx, around the physical point x,
with the internal coordinates ranging between and + d , where
= (1 , 2 , . . . , M ) is the vector that contains M relevant properties of the system and with velocity within an innitesimal interval around u. In many implementations of QBMM in CFD codes,
instead of considering n the following marginal NDF, obtained by
integrating out particle velocity, is considered:
n ( ; x, t ) =
n ( , u; x, t )du,
(1)
representing the expected number density of particles with internal coordinate vector within and + d (regardless of their velocity). The continuity statement for this function corresponds to
the following GPBE (Marchisio and Fox, 2013) (by omitting the dependencies on internal coordinates, physical space and time in the
notation):
+
( Un ) = H
( n )
t x
(2)
un ( , u; x, t )du
U ( ; x, t ) =
,
n ( , u; x, t )du
(3)
and represents the velocity of the particles with internal coordinates vector equal to .
Eq. (2) can be used to derive transport equation for the moments of the NDF, dened as follows (Marchisio and Fox, 2013):
Mk ( x , t ) =
n( ; x, t ) d , (4)
k
where represents the phase-space generated by all the possible values of the internal coordinate considered, while the vector
k = (k1 , k2 , . . . , kM ) contains the order of the moments with respect to each internal coordinate. The nal transport equation for
the moment becomes (Buffo and Marchisio, 2014):
Mk
+ (Uk Mk ) = Hk + Gk ,
t
(5)
where Hk and Gk are, respectively, the discontinuous and continuous event source terms, usually grouped together into a single
source term for the moment of order k: Sk = Hk + Gk , and where
Uk =
U ( )n ( ) d
=
k
n ( ) d
k
U ( )n ( ) d
.
Mk
k
(6)
Mk ( x , t ) =
N1
N2
1 =1 2 =1
NM
w1 w1 ;2 . . . w1 ;2 ;...;M
M =1
(7)
i i
+ (i i Ui ) = i
t
i i Ui
+ (i i Ui Ui )
t
= (i i ) i p + i i g + i Ui + i
(8)
(9)
225
adopting particular measures in the implementation of the equations. Also with respect to the numerical solution of the moment
transport equations in CFD codes, it is evident that these two
types of error cannot be avoided, affecting moment boundedness
and realizability, but only be limited by using proper numerical
procedures.
3.1. Moment boundedness
As mentioned the moments of the NDF represent physical
quantities and thus assume values bounded between minimum
and maximum values. These are not simple scalar quantities, advected with one single velocity shared with the continuous phase,
but representing the polydispersity of a multiphase system require
special attention. Moreover, the moments must respect complex
relationships for realizability constraints and the maximum and
minimum values are not known a priori. Boundedness can be locally violated due to iteration errors, but using a proper numerical implementation this issue can be solved. It should be noticed,
in fact, that the moments are transported in the physical space
with the velocity of the disperse phase Ud according to Eq. (5) and
obey a transport equation similar to that of the volume fraction
of the disperse phase d , as clearly evident by observing Eq. (8).
By denition d is bounded between zero and one and as pointed
out by Hill (1998) and Rusche (2002) the numerical solution of its
transport equation may violate this physical constraint, even when
using bounded discretization schemes. Moreover, the fact that the
volume fraction of the disperse phase is related to the moments of
the NDF suggests that the numerical procedure adopted to avoid
iteration errors and to ensure boundedness for d can be applied
also to the moment transport equation.
Let us describe rst the problem related to the volume fraction.
The governing equations for d and for his complement to one,
c , follow from Eq. (8) and can be written in the following nonconservative form:
d
d
+ (d Ud ) = d d
+ Ud d ,
t
d d t
c
c c c
+ (c Uc ) =
+ Uc c ,
t
c c t
(10)
(11)
226
d c d d
(Uvm ) =
+
+ Ud d
d c d t
c c
+ Uc c
c t
(12)
(13)
and by substituting this expression into Eq. (10) the following expression is obtained:
d
+ (d Uvm ) (d (1 d )Ur )
t
d
= d d
+ Ud d .
d d t
d
,
d + c
Mk
+ (Uvm Mk ) (Mk (1 d )Ur ) = Sk
t
(16)
where the second term is bounded when Uvm is divergence free (in
case of incompressible phase with no mass transfer) and the third
term goes to zero in the limit of d tending to unity, namely when
the population of disperse elements is becoming the continuous
phase (the so-called phase inversion) and therefore the moments
are no longer dened, leading to an unphysical solution.
(14)
3.2. Moment realizability
d =
work, we are interested in transient simulations and the steadystate approach is reported just for the sake of completeness, but is
not implemented.
It is important to remark that boundedness of d is guaranteed by the implementation shown in Eq. (14) for transient simulations only if the two phases are both incompressible and there
is no mass transfer. Otherwise, when one of the two conditions
are not veried, boundedness is not necessarily guaranteed by this
specic numerical procedure, since mass is no more a conserved
quantity. In these cases, particular attention should be paid when
the equations are solved, by using an appropriate time step (or
under-relaxation factors in case of steady state simulations); however, the non-linear term present in Eq. (14) should in any case
reduce the eventuality of an unbounded solution.
As previously mentioned, the transport equation of the generic
moment of the NDF is similar to the disperse phase volume fraction equation, and therefore it is clear that a similar approach for
preserving boundedness can be applied also to the moment transport equation. In fact, if the moment transport equation is implemented as written in Eq. (5), similar issues to those appearing for
d may occur, since the velocity Ud is used to transport the moments in the physical space. By substituting the disperse phase velocity Ud dened in Eq. (13), the following expression similar to
Eq. (14) can be written as follows:
(15)
Very recently a class of high-order numerical schemes was introduced (Vikas et al., 2011), based on the kinetic nite-volume
scheme, that guarantees the realizability of a set of moments. This
class of discretization schemes is based on the idea of calculating the moment uxes by interpolating at the faces of the cells
the values of quadrature weights and nodes, representing the reconstructed NDF, instead of the moments themselves: in this way,
it is possible to build discretization schemes that always prevent
the rise of the moment corruption problem. In particular, it is has
been demonstrated that the moment set is always realizable when
the quadrature nodes are interpolated by using the rst-order upwind and the quadrature weights are interpolated with high-order
schemes, providing that the time integration scheme is explicit
and the time step used follows some specic constraints. Readers interested in the details can refer to the work of Vikas et al.
(2011) and Marchisio and Fox (2013). Moreover, it is also possible
to prove that it is mathematically equivalent to use the rst-order
upwind method for both weights and nodes or to directly interpolate the moment themselves with the rst-order upwind schemes
(Desjardins et al., 2008); for this reason, in our previous works on
both commercial and open-source CFD codes, the use of rst-order
upwind for the moments equation was recommended (Buffo and
Marchisio, 2014; Buffo et al., 2013a; 2013b).
For simplicity, we limit the following discussion to a spatial
one-dimensional case, therefore Eq. (5) becomes:
Mk
+
(U M ) = Sk ,
t
x d k
(17)
M F (Ud , M )
+
=S
t
x
(18)
Mni =
1
x
xi + x/2
xi x/2
M(x, n t )dx,
(19)
Mni +1
Mni
+ t S ,
(20)
where the subscript i 1/2 represents the face between the grid
cells i 1 and i (and i + 1/2 between i + 1 and i). The subscript l
indicates the limit approaching the face from the left (and r the
right). The denition of the numerical ux G is the following:
(21)
where
=
+ |Ud;l | ) and
=
|Ud;r | ). It is important to notice that the estimation of the moment sets Ml and
Mr , located to the left and to the right of the cell interfaces
i 1/2 and i + 1/2, is required. As pointed out in the work of
Vikas et al. (2011), moment set reconstruction at faces Ml can be
performed in two ways: through direct interpolation of the moment set Mi or through the interpolation of quadrature weights
and nodes. As previously mentioned, the two choices are equivalent when the rst-order upwind scheme is used. When highorder methods are adopted, the rst option may lead to an unrealizable moment set, while only with the second option realizability is ensured (Marchisio and Fox, 2013; Vikas et al., 2011).
Ud+;l
1
2 (Ud;l
Ud;r
1
2 (Ud;r
227
t min
i,
wm
x
i,
wm
U m+ wm
U m
i1/2, ,r d i1/2,r
i+1/2, ,l d i+1/2,l
(22)
M F 1 (Uvm , M ) F 2 (Ur , M )
+
+
=S
t
x
x
(23)
where Ur = (1 d )Ur , with the scheme that guarantees the realizability of the moment set, reported in Eq. (20), the following
overall scheme is obtained:
Mni +1 = Mni
t
[G (Mni+ 1 ;l , Mni+ 1 ;r ) G 1 (Mni 1 ;l , Mni 1 ;r )]
2
2
2
2
x 1
t
[G (Mni+ 1 ;l , Mni+ 1 ;r ) G 2 (Mni 1 ;l , Mni 1 ;r )]
2
2
2
2
x 2
+ t S
(24)
where
+
G 1 (Ml , Mr ) = Uvm
Ml + Uvm
;r Mr ,
;l
(25)
G 2 (Ml , Mr ) = Ur+
Ml + Ur
;r Mr .
;l
(26)
This slight modication of the scheme reported in Eq. (20) is capable of keeping bounded the value of the moments even when
using realizable high-order discretization schemes.
It is important to remark that the solution of the algebraic system of equation reported in Eq. (24) is explicit in time; moreover,
the uxes must be calculated in a consistent way, by using the values at time n for the solution at n + 1. This is particularly important when the moment equations are implemented in a CFD code,
since it tells us which is the optimal order for the solution of the
different equations in the TFM. In the next section, the details of
the implementation in the CFD code OpenFOAM are discussed.
d
+ (d Uvm ) (d (1 d )Ur )
t
d
= d d
+ Ud d ,
d d t
(27)
228
c
t,c
+ (c Uc ) c
= c (G
),
t
c
(34)
c
2
t,c
+ (c
Uc ) c
= c C
,1 G C
,2
.
t
c
(35)
The model constants are those of the standard
model: C =
0.09, = 1.0,
= 1.3, C
,1 = 1.44, and C
,2 = 1.92. The term G
is the turbulence production rate dened as: G = 2 tc,c (S : uc ),
where the strain rate tensor is in turn dened as S = 12 ( Uc +
( Uc )T ).
As depicted in Fig. 1 the optimal is to solve the moment transport equations before the solution of the volume fraction equation, d , so that the realizability criterion on the time step can
be enforced. The extension of the scheme reported in Eq. (24) to
three-dimensional cases is straightforward: at the beginning of every time step, the moment set in every cell of the domain is inverted to nd the quadrature weights and nodes, then the weights
and nodes values are reconstructed at the faces and nally the
value of the moments at the faces are calculated from the reconstructed weights and nodes, in order to calculate the numerical
uxes reported in Eqs. (25) and (26). The realizability criterion for
the three-dimensional case leads to the following expression:
t < min
i,
d c d d
(Uvm ) =
+
+ Ud d
d c d t
c c
+ Uc c ,
c t
(28)
d d Ud
+ (d d Ud Ud )
t
= (d d ) d p + d d g + d Ud + d ,
(29)
c c Uc
+ (c c Uc Uc )
t
= (c c ) c p + c c g + c Uc + c ,
(30)
Mk
+ (Uvm Mk ) (Mk (1 d )Ur ) = Sk ,
t
(31)
d + c = 0,
(32)
d Ud + c Uc + d + c = 0.
(33)
wi,
.
(wi, Ud i )
(36)
Mk ( x , t ) =
(37)
d = kV M3
(38)
Sk =
N1
N
N
k/3 k k
1
ai, j wi w j L3i + L3j
Li L j +
bi wi Pki 1 ,
2
i=1 j=1
i=1
(39)
where ai, j = a(Li , L j ) and bi = b(Li ) are the coalescence and breakage kernels, estimated according to models based on the homogeneous isotropic turbulence theory (Buffo and Marchisio, 2014;
Buffo et al., 2013a). The term Pki is the moment of order k of the
+
daughter distribution function:, Pki = 0 P (L|Li )Lk dL, that for some
daughter distribution functions has an analytical solution (Buffo
et al., 2013a). The N quadrature weights wi and N quadrature nodes
Li are calculated from the rst 2N moments of the NDF through the
Wheeler inversion algorithm (Buffo and Marchisio, 2014). Moreover, it is important to mention that coalescence and breakage are
neglected when the disperse phase is very diluted (d < 1 106 )
or when it becomes continuous ( > 0.8), since both are very unlikely to occur under these conditions.
In the mono-dimensional test case, the method was veried
by implementing and solving the numerical scheme reported in
Eq. (20) for a quadrature approximation with two nodes (N1 = 2),
transporting therefore four moments. For this case, advection in
the physical space is the only process considered, as the source
term is assumed null. The velocity with which the moments are
229
230
Fig. 2. Graphical representation of the three-dimensional grids used in this work. Left: rectangular section partially aerated bubble column. Right: aerated stirred tank with
a porous sparger.
Table 1
L1 -error of different schemes for the 1D case.
Num. scheme
Num. of cells
L1 -error
10
25
50
100
200
0.0472
0.0272
0.0195
0.0136
0.0097
Standard
second-order
upwind
10
25
50
100
200
0.0342
0.0196
0.0129
0.0088
0.0069
Realizable
second-order
upwind
10
25
50
100
200
0.0328
0.0146
0.0096
0.0058
0.0038
First-order
upwind
231
Fig. 4. Instantaneous contour plots of d (left) and M3 (right) in the central plane of the rectangular bubble column at t = 2 s for the case in which the moment transport
equations are implemented by using Eq. (5).
Fig. 5. Instantaneous contour plots of d (left) and M3 (right) in the central plane of the rectangular bubble column at t = 2 s for the case in which the moment transport
equations are implemented by using the preserving boundedness procedure reported in Eq. (16).
size are reported at t = 2 s. In this case the moments are transported by using Eq. (16), with the numerical implementation that
ensures boundedness of the moment values by using the rstorder upwind as discretization scheme. In this case, it is possible to
see that the two contour plots are similar. As expected M3 is now
bounded between values corresponding to d = 0 and d = 1 in
all the computational domain. The differences in the two contour
plots are in this case due to the different discretization schemes
used for the volume fraction (blended upwind scheme with van
Leer ux-limiter) and M3 (rst-order upwind); these are particularly evident in the zone just above the upper gas-liquid interface,
where the solution of d is less diffusive than M3 , since a lower order scheme is used for the moments on a coarse grid. Further simulations on rened meshes (not reported here) showed that this
difference can be signicantly reduced, as expected.
232
Fig. 6. Proles of normalized M3 at the central line for different heights of the bubble column. Dashed line: unbounded numerical procedure of Eq. (5) and rst-order
upwind discretization scheme for the moment transport equation. Solid line: bounded numerical procedure of Eq. (16) and rst-order upwind discretization scheme for the
moment transport equation. Left: time t = 2 s. Right: time t = 90 s.
Fig. 7. Instantaneous contour plots of the impeller region of the investigated aerated stirred tank, calculated with an unbounded rst order upwind scheme for the moments
of the NDF (Eq. (5)). Left: disperse phase volume fraction, d . Right: Third-order moment of the NDF with respect to bubble size, M3 .
Fig. 8. Instantaneous contour plots of the impeller region of the investigated aerated stirred tank, calculated with the proposed preserving boundedness approach for the
moments of the NDF (Eq. (16)). Left: disperse phase volume fraction, d . Right: Third-order moment of the NDF with respect to bubble size, M3 .
Fig. 6 reports the horizontal proles for the moment of order three with respect to the bubble size plotted on the central line of the column at different heights and different times.
The proles are normalized to the maximum value of M3 , namely
d /kV = 6/ 1.90986, in such a way that the points where the
normalized M3 is larger than unity highlight the locations where
boundedness is violated. As seen from the gure, when the moments transport equations are implemented using Eq. (5) the normalized M3 is larger than one at the height of the column H = 0.46
m, where the liquid free surface is located. When the moment
transport equation is instead implemented by using Eq. (16), the
values of M3 lay between the proper range also close to the free
surface.
Figs. 7 and 8 report a similar comparison between different
implementation approaches of the moment transport equation
for the aerated stirred tank case. As previously mentioned, under certain operating conditions the formation of gas cavities behind the blades of the impeller can be observed, namely zones
in which the gas may accumulate due to the local pressure gradients. Fig. 7 clearly shows how an unbounded scheme may lead
to numerical problems that affects the correct evaluation of the
moments evolution, jeopardizing the stability of the simulation. In
233
Fig. 9. Prole of normalized M3 on a line belonging to the 45 degree plane between two baes, at the height of H = 0.22 m (corresponding approximately to the height of
the impeller). Dashed line: unbounded numerical procedure of Eq. (5) and rst-order upwind discretization scheme for the moment transport equation. Solid line: bounded
numerical procedure of Eq. (16) and rst-order upwind discretization scheme for the moment transport equation. Left: time t = 1 s. Right: time t = 2.4 s.
Fig. 10. Instantaneous contour plots of d (left) and M3 (central and right) in the central plane of the rectangular bubble column at t = 30 s for the case in which the
moment transport equations are implemented by using the preserving boundedness scheme reported in Eq. (24). The gure at the center is obtain when rst-order upwind
is used, instead at right the realizable second-order upwind discretization scheme for the moment equations.
234
Fig. 11. Proles of normalized M3 at the central line for different heights of the bubble column. Solid line: bounded procedure of Eq. (16) with rst-order upwind discretization scheme. Dashed line: bounded procedure of Eq. (16) with realizable second order discretization scheme. Left: time t = 30 s. Right: time t = 75 s.
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