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REACTOR ENGINEERING
Volume 6 2008 Article A91
CFD Simulation of Hydrodynamics, Heat
and Mass Transfer Simultaneously in
Structured Packing
M.R. Khosravi Nikou
M.R. Ehsani
M. Davazdah Emami
N
j
j
j
l
l R M m ,
=
l
g m m , R
j
is the rate of mass transfer between gas
and liquid phases.
2 International Journal of Chemical Reactor Engineering Vol. 6 [2008], Article A91
http://www.bepress.com/ijcre/vol6/A91
- Conservation of phases
e
g
+e
I
= 1 (3)
- Momentum equations
Gas phase:
o
ot
(e
g
p
g
:
g
) +7. (e
g
p
g
:
g
:
g
)
= e
g
p
g
F
g
+ [
gm
(:
m
-:
g
) +7. |
g
] + m
g
:
g
m=g,I
(4)
Liquid phase:
o
ot
(e
I
p
I
:
I
) +7. (e
I
p
I
:
I
:
I
) = e
I
p
I
F
I
+ [
Im
(:
m
-:
I
) +7. |
I
] +m
I
:
I
m=g,I
(5)
- Energy equations
To treat non-isothermal multiphase flow systems the energy equations are needed
to compute the heat transfer primarily due to heat exchanges.
Gas phase:
o
ot
(e
g
p
g
E
g
) +7. (e
g
p
g
E
g
:
g
)
= _
oP
g
ot
+P
g
7. :
g
_ +7. (k
g
7I
g
) +r
g
E
g
+ |b
gm
(I
m
-I
g
) +[
gm
(:
m
-:
m
)
2
-m
m
E
g
|
m=g,I
(6)
Liquid phase:
o
ot
(e
I
p
I
E
I
) +7. (e
I
p
I
E
I
:
I
)
= b
gI
(I
g
-I
I
) +7. (k
I
7I
I
) +r
I
E
I
+m
I
E
g
+ {[
Im
(:
m
-:
I
)]
m=g,I
(7)
where
3 Khosravi Nikou et al.: CFD Simulation of Structured Packing
Published by The Berkeley Electronic Press, 2008
[
gI
= [
Ig
=
C
8
Ap
g
|:
g
-:
I
|
(8)
2.2 Constitutive Equations
- Interphase mass transfer equations
In order to solve the conservation of mass for each phase, R
j
, the rate of mass
transfer between phases must be evaluated. According to the two-film theory
(Whitman, 1923), in a binary distillation A-B, the mass transfer rate of a volatile
component can be determined by:
R
Ig
A
= k
L
o
c
H
A
(x
A
-x
A
I
) = k
u
o
c
H
A
(y
A
I
-y
A
) (9)
where k
G
and k
L
are the individual mass transfer coefficients of the gas and liquid
phase, respectively. a
e
is the effective interfacial area, M
A
is the molecular weight
of the more volatile component A in the liquid and gas phases, and x
A
I
and y
A
I
are
the interfacial mole fractions of component A in the liquid and gas phases. At the
interphase, x
A
I
and y
A
I
are in equilibrium, and:
y
A
I
=
ox
A
I
1 +(o -1)x
A
I
(10)
In addition, rearrangement of Eq.(10) results in:
x
A
I
= x
A
-
R
Ig
A
k
L
o
c
H
A
(11)
y
A
I
=
o(x
A
-
R
Ig
A
k
L
o
c
H
A
)
1 +(o -1)(x
A
-
R
Ig
A
k
L
o
c
H
A
)
(12)
where is the relative volatility. Combining Eqs.(9), (10), (11) result in:
(o -1)
k
L
k
u
(o
c
H
A
)
2
(R
Ig
A
)
2
+ _
(o -1)y
A
-o
k
L
o
c
H
A
-
(o -1)x
A
+1
k
u
o
c
H
A
_ (R
Ig
A
)
+ {ox
A
-|(o -1)x
A
+1]y
A
] = u
(13)
4 International Journal of Chemical Reactor Engineering Vol. 6 [2008], Article A91
http://www.bepress.com/ijcre/vol6/A91
The gas and liquid phase mass transfer coefficients, k
G
and k
L
, can be
calculated, using Delft Model proposed by Olujic (2002). The model is designed
to calculate mass transfer efficiency in the preloading region, which implies a
conservative approach when extended into loading region. It utilizes zig-zag
triangular flow channels with a corresponding hydraulic diameter at crossings of
corrugations. The model is based on complete wetting of the metal surface, thus
liquid holdup is determined from packing area and the average film thickness. It is
also founded on liquid film flow down inclined corrugated plates and in addition
takes into account explicitly several macro geometrical parameters which can
affect packing performance.
k
u
= _(
Sb
u,Lum
u
J
hu
)
2
+(
Sb
u,1ub
u
J
hu
)
2
(14)
k
L
= 2_
L
u
Lc
u.9nJ
hu
(15)
Sb
u,Lum
= u.664Sc
u
13
_Rc
u
J
hu
l
u,pc
(16)
Sb
u,1ub
=
(Rc
u
Sc
u
8
, ) _1 +_
J
hu
l
u,pc
_ _
23
_
1 +12.7_
uL
8
, (Sc
u
23
-1)
(17)
J
hu
=
_
(bb -2os)
2
bb
_
__[
bb -2os
2b
2
+[
bb -2os
b
2
_
0.5
+
bb -2os
2b
_
_
(18)
l
u,pc
=
b
pc
(Siny)
_
(19)
5 Khosravi Nikou et al.: CFD Simulation of Structured Packing
Published by The Berkeley Electronic Press, 2008
=
2s
(b +2s)
,
(20)
s = __
b
2
4
_ +b
2
(21)
o = _
Sp
L
u
Ls
p
L
go
p
Siny
_
13
(22)
o
p
=
4s
bb
(23)
Rc
u
=
p
uc
(u
uc
+u
Lc
)J
hu
p
u
,
(24)
uL
= _-2log_
[
o
J
hu
,
S.7
-
S.u2
Rc
u
log_
[
o
J
hu
,
S.7
+
14.S
Rc
u
___
-2
(25)
Sc
u
=
p
u
p
u
u
(26)
u
uc
=
u
us
e(1 -b
L
)Siny
(27)
u
Lc
=
u
Is
eb
L
Siny
(28)
b
L
= oo
p
(29)
u
c
u
p
= (1 -0) _1 -cxp _-1.4S [
c
c
c
L
0.75
Rc
L
0.1
Fr
L
-0.05
wc
L
0.2
_] [
Sin4S
Siny
n
(30)
n = [1 -
u
p
250
[1 -
y
45
+ln [
u
c,Ondc
250
+ _u.49 -_
760
p
] [1.2 -
y
45
(31)
6 International Journal of Chemical Reactor Engineering Vol. 6 [2008], Article A91
http://www.bepress.com/ijcre/vol6/A91
where D is the diffusion coefficient and is the corrugation inclination angle, e is
the packing porosity, and represents the fraction of the packing surface area
occupied by holes.
Equations (9)-(31) were fed to CFX, to enable the software to perform
local calculation of the mass transfer equations.
- Heat transfer equations
In order to specify temperature profile, the value of heat transfer coefficient at
interface is required. Hughmark (1967) proposed the following empirical
correlations for calculation of overall Nusselt number. His model is a single
resistance type which is applied on the continuous fluid side with zero resistance
on the dispersed phase side of the interphase (CFX
Manual, 2007).
- Interphase transfer
The Particle Model is used to simulate the interaction of transported quantities at
interphase. Schiller-Naumann Drag Model is applied to calculate drag coefficient
between liquid droplets and the gas phase. This model is used when the fluid
droplets are sufficiently small and may be considered spherical (CFX
Manual,
2007).
C
=
24
Rc
(1 +u.1SRc
0.687
)
(36)
2.3 Geometrical Model and Boundary Conditions
Geometrical modeling is one of the most critical stages in CFD simulations;
correct definition of the geometry provides a more realistic scenario for the
simulation, and the technique used for constructing the geometry will ensure the
feasibility of generating a mesh good enough to capture all of the phenomena
involved in the problem.
An element of Flexipac
1Y
Packing type a
p
(m
-1
) (%) (deg) l(m)
Channel dimensions (m)
Base
b
Height
h
Side
s
Flexipac
1Y
(Koch-Glitsch)
453 91 45 0.267 0.0127 0.0064 0.009
To obtain a solution of the CFD model, the geometry of the packing with a
numerical grid must be inserted in the program. In this study, the mesh generated
for geometry was performed in CFX
Manual, 2007).
Three-dimensional coordinate system is used for computation. No slip
boundary condition is provided at the wall. All the boundary conditions
mentioned in Table 2 are considered to have a constant value at inlet, outlet and
wall.
Table2. Boundary conditions
Location Boundary condition types
Inlet
Velocity, Volume fractions, Mass fraction of methanol,
Temperature
Outlet Velocity
Symmetry Plane Symmetry
Wall No-slip, Temperature
2.4 Simulation Scheme
The CFD software, ANSYS-CFX version 11, is used to simulate the motion of
gas-liquid two-phase flow on structured packing. A high resolution convection
scheme was chosen as the solution of the momentum and energy equations (CFX
Manual, 2007). The SIMPLEC algorithm is used to solve the pressure field.
3. RESULTS AND DISCUSSION
3.1 Pressure Drop
One of the most important parameters for the packed bed design is the pressure
drop per unit length of packing (P/L). This pressure drop results from fluid
friction. Figure 2 shows result of pressure drop per unit length of packing against
parameter F
s
-factor which is defined as u
Gs
G
. As mentioned previously, the
simulations were carried out for two packing sheets and the CFD results are
shown for this geometry. To evaluate CFD results, experimental data (Koch-
Glitsch Bulletin) are also shown in Figure 2. It can be seen from the results that
the pressure drop for the current configuration is more than a complete packing.
This is in accordance with the findings of Wen et.al., 2007, and their explanation
about the difference is also relevant to the present case.
10 International Journal of Chemical Reactor Engineering Vol. 6 [2008], Article A91
http://www.bepress.com/ijcre/vol6/A91
Figure 2 also shows the prediction of CFD for air-water two phase flow
which is performed by authors for one complete element. The mean absolute
relative error (MARE) which is calculated by Eq.(37) between CFD predictions
and the experimental data is 20.7%.
HARE(%) = 1uu
1
N
_1 -
CP
cxp.
_ (37)
It is clear from Figure 2 that CFD results can predict the trend of pressure
drop across the packing very well, but under-estimates values for pressure drop.
This can be attributed to some important phenomena which have a major effect on
pressure drop but are not considered in the modeling, such as uneven gas and
liquid distribution, liquid back-mixing and flow channeling.
Figure 3(a,b,c) shows pressure profile and velocity contours of the liquid
and gas phases on a plane at the center of the computational domain at
u
Gs
=0.17m/s. A uniform pressure field at each station along the axis of the
packing is seen in the figure, which indicates that the assumption of uniform cross
sectional pressure for analyzing the packings and beds is a reasonable assumption.
The velocity profiles are non-uniform in the cross sectional planes, which is a
measure of momentum exchange in these planes.
Figure2. Simulated and experimental pressure drop versus gas flow factor F
s
0
100
200
300
400
500
600
700
800
0 0.2 0.4 0.6 0.8 1 1.2
P
/
Z
(
P
a
/
m
)
F
s
m/s(kg/m
3
)
0.5
Twosheets
Foursheets
Complete
Element
Exp .
11 Khosravi Nikou et al.: CFD Simulation of Structured Packing
Published by The Berkeley Electronic Press, 2008
Figure3. (a) Pressure profile, (b) liquid and (c) gas velocity contours for
U
l
=0.0128 m/s, U
g
=0.235 m/s, x
meth.
= y
meth.
= 0.7049 wt/wt
(b)
(a)
(c)
12 International Journal of Chemical Reactor Engineering Vol. 6 [2008], Article A91
http://www.bepress.com/ijcre/vol6/A91
3.2 Mass Transfer
HETP is one of the most commonly used measures to characterize the separation
efficiency of packed bed columns. HETP can be identified by using the velocity
and concentration profiles which are derived from CFD results. As mentioned
earlier, the distillation of Methanol-Isopropanol binary mixture at total reflux and
atmospheric pressure conditions is simulated. Figure 4 shows a sample of
methanol mass fraction profile in the liquid phase between the sheets of the
structured packing, obtained by CFD modeling. Methanol concentration in liquid
phase starts to decrease when moving from the top to the bottom of the packed
bed.
The flow domain includes two adjacent sheets of packing that make
several pairs of crossing channels. Due to this channel structure, the heat and
mass transfer within the packing is highly anisotropic. Methanol concentration
profile depends not only on the liquid and gas velocity, but also on the flow
direction of gas and liquid. However, velocity constant boundary condition for the
outlet region seems to be inappropriate for the simulation. Other boundary
conditions such as pressure or distributed velocity profile may be used for further
investigation. Also, as discussed by Raynal et al. (2004), whatever the kind of
boundary conditions, imposed mass flow or imposed velocity conditions, is used,
the velocity profiles at the exit of domain are quite different from the inlet and
may have a distributed profile.
A comparison between the predicted HETP values from the CFD
simulations and experimental data (Haghshenas Fard et al., 2007) can be found in
Figure 5. It is clearly seen that the CFD simulation can predict the separation
efficiency quite well over the range of gas F
s
-factors. It is observed from Figure 5
that the predicted HETPs from CFD results are slightly lower than the
experimental data. This may be attributed to the assumption of uniform
distributions of vapor and liquid phase in the CFD models, which causes an
increasing of mass transfer area that results in lower HETP. The mean absolute
relative error (MARE) between CFD predictions and the experimental data is
12.9%.
13 Khosravi Nikou et al.: CFD Simulation of Structured Packing
Published by The Berkeley Electronic Press, 2008
Figure4. Methanol concentration in liquid phase on (a) a plane at the
center and (b) through sections of structured packing for U
l
= 0.0128 m/s,
U
g
= 0.235 m/s, x
meth.
= y
meth.
= 0.7049 wt/wt
(b)
(a)
14 International Journal of Chemical Reactor Engineering Vol. 6 [2008], Article A91
http://www.bepress.com/ijcre/vol6/A91
Figure5. Comparison between experimental data and predicted HETP for
methanol-isopropanol system
3.3 Heat Transfer
As mentioned in the previous section, in the CFD simulations, continuity,
momentum, heat and mass transfer equations have been solved simultaneously,
and, therefore, the temperature distribution through the packed bed can be
predicted directly. Figure 6 shows a contour of temperature between two
corrugated sheets and through sections of the packing. In Figure 7, comparisons
between CFD predictions and experimental data (Haghshenas Fard et al, 2007)
are shown. It is observed that there exists a good agreement between CFD and
experiments in temperature profile across the column. The mean absolute relative
error (MARE) between CFD predictions and the experimental data is 2.8%.
0
0.02
0.04
0.06
0.08
0.1
0.12
0.14
0.16
0.18
0 0.1 0.2 0.3 0.4 0.5
H
E
T
P
(
m
)
F
s
(m/s)(kg/m
3
)
0.5
RNGk
Exp .
CFD
Simulation
15 Khosravi Nikou et al.: CFD Simulation of Structured Packing
Published by The Berkeley Electronic Press, 2008
Figure6. Temperature profile in liquid phase on (a) a plane at the center and (b)
through sections of structured packing for U
l
= 0.0128 m/s, U
g
= 0.235 m/s,
x
meth.
= y
meth.
= 0.7049 wt/wt
(b)
(a)
16 International Journal of Chemical Reactor Engineering Vol. 6 [2008], Article A91
http://www.bepress.com/ijcre/vol6/A91
4
In
pr
st
T
w
pr
pr
ex
H
pr
re
N
a
e
a
p
A
B
C
Figure7. C
4. CONCL
n the presen
ressure drop
tructured pac
The volume-
were simulta
ressure, con
redicted by C
It ha
xperimental
HETP and te
rediction of
espectively.
NOTATIO
e
p
A
B
C
D
T
e
m
p
e
r
a
t
u
r
e
(
0
C
)
Comparison
prof
LUSIONS
nt study, an
p, heat and m
cking by me
averaged co
aneously sol
ncentration
CFD.
s been sho
data that th
emperature
f pressure dr
ON
Effe
m
2
/m
Spe
Surf
Cha
Dra
67.2
67.4
67.6
67.8
68
68.2
68.4
68.6
68.8
69
69.2
0
p
(
)
R
.
between exp
file for metha
S
n attempt ha
mass transfer
eans of comp
ontinuity, m
lved by num
and temper
own throug
he CFD mod
profile. The
op, HETP a
ective interfa
m
3
cific surface
face area, m
2
annel base, m
g coefficient
1
RNGk
Exp
CFD Simulatio
perimental d
anol-isoprop
as been mad
r parameters
putational flu
momentum, h
merical met
rature profi
gh comparis
del can accu
e mean abso
and temperat
facial area o
e area of the
2
m
t
2 3
HeightofPack
on
data and pred
panol system
de to determ
of an eleme
uid dynamic
heat and ma
thods. The
iles within
son betwee
urately predi
olute relativ
ture are 20.7
of the packin
packing per
4
king(cm)
dicted tempe
m
mine two-ph
nt of Flexipa
s.
ass transfer
velocity dis
Flexipac
n CFD res
ict the press
ve error (MA
7%, 12.9% a
ng per unit
r unit volume
5
erature
hase flow
ac
1Y as
equations
stribution,
1Y were
sults and
sure drop,
ARE) for
and 2.8%,
volume,
e, m
2
/m
3
6
17 Khosravi Nikou et al.: CFD Simulation of Structured Packing
Published by The Berkeley Electronic Press, 2008
D Diffusivity, m
2
/s
d
hG
Hydraulic diameter of triangular gas flow channel, m
F External body forces, kg/m.s
3
F
s
Gas F-factor, m/s(kg/m
3
)
0.5
H Channel height, m
HETP Height of equivalent to a theoretical plate, m
h
L
Liquid holdup
HTU
G
Height mass transfer unit for the gas phase, m
HTU
L
Height mass transfer unit for the liquid phase, m
k
G
Gas phase mass transfer coefficient, m/s
k
L
Liquid phase mass transfer coefficient, m/s
l Packing height, m
M Molecular weight, kg/mole
P Pressure, kg/m.s
2
R Mass transfer rate, kg/m
3
.s
s Channel side, m
T Temperature, K
u
Ge
Effective gas velocity, m/s
u
Gs
Superficial gas velocity, m/s
u
Le
Effective liquid velocity, m/s
u
Ls
Superficial liquid velocity, m/s
v Velocity, m/s
x Mole fractions
y Mole fractions
Z Packed bed height, m
P Pressure drop, kg/m.s
2
Greek symbols
Relative volatility
Frictional coefficient
Inclination Angle
Liquid film thickness, m
Volume fraction, Turbulence dissipation
e Porosity
Ratio of equilibrium line slope to operating line slope
Viscosity, kg/m.s
Density, kg/m
3
Viscous stress tensor, kg/s
2
Subscripts
A Component
B Component
18 International Journal of Chemical Reactor Engineering Vol. 6 [2008], Article A91
http://www.bepress.com/ijcre/vol6/A91
G, g Gas phase
L, l Liquid phase
Superscripts
I Interphase
REFERENCES
ANSYS CFX