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Received 9 October 2005; received in revised form 4 December 2006; accepted 11 December 2006
Available online 27 December 2006
Abstract
The computational mass transfer (CMT) model is composed of the basic differential mass transfer equation, closing with auxiliary equations,
and the appropriate accompanying CFD formulation. In the present modified CMT model, the closing auxiliary equations c2 .c [Liu, B.T.,
2003. Study of a new mass transfer model of CFD and its application on distillation tray. Ph.D. Dissertation, Tianjin University, Tianjin, China;
Sun, Z.M., Liu, B.T., Yuan, X.G., Liu, C.J., Yu, K.T., 2005. New turbulent model for computational mass transfer and its application to a
commercial-scale distillation column. Industrial and Engineering Chemistry Research 44, 4427–4434] are further simplified for reducing the
complication of computation. At the same time, the CFD formulation is also improved for better velocity field prediction. By this complex
model, the turbulent mass transfer diffusivity, the three-dimensional velocity/concentration profiles and the efficiency of mass transfer equipment
can be predicted simultaneously. To demonstrate the feasibility of the proposed simplified CMT model, simulation was made for distillation
column, and the simulated results are compared with the experimental data taken from literatures. The predicted distribution of liquid velocity
on a tray and the average mass transfer diffusivity are in reasonable agreement with the reported experimental measurement [Solari, R.B.,
Bell, R.L., 1986. Fluid flow patterns and velocity distribution on commercial-scale sieve trays. AI.Ch.E. Journal 32, 640–649; Cai, T.J., Chen,
G.X., 2004. Liquid back-mixing on distillation trays. Industrial and Engineering Chemistry Research 43, 2590–2597]. In applying the modified
model to a commercial scale distillation tray column, the predictions of the concentration at the outlet of each tray and the tray efficiency
are satisfactorily confirmed by the published experimental data [Sakata, M., Yanagi, T., 1979. Performance of a commercial scale sieve tray.
Institution of Chemical Engineers Symposium Series, vol. 56, pp. 3.2/21–3.2/34]. Furthermore, the validity of the present model is also shown
by checking the computed results with a reported pilot-scale tray column [Garcia, J.A., Fair, J.R., 2000. A fundamental model for the prediction
of distillation sieve tray efficiency. 1. Database development. Industrial and Engineering Chemistry Research 39, 1809–1817] in the bottom
concentration and the overall tray efficiency under different operating conditions. The modified CMT model is expected to be useful in the
design and analysis of distillation column.
䉷 2007 Published by Elsevier Ltd.
Keywords: Computational mass transfer (CMT); c2 .c model; Turbulent mass transfer diffusivity; Simulation; Sieve tray
approaches have many advantages, such as offering more in- to improve the velocity modeling, which is influential to the
depth information than that upon experiments, shortening the computed tray efficiency. To testify the validity of the sim-
cycles for process and equipment development by visualizing plification and improvement, the computed results are com-
and comparing the results of virtual trials and modifications. pared with the experimental data taken from literatures. The
The computational fluid dynamics (CFD) has been used suc- agreement between them demonstrates that the modified CMT
cessfully in the field of chemical engineering as a tool. method can be used effectively in analyzing the performance
In the simulation of distillation process and equipment, Yu of existing distillation column as well as assessing the tray ef-
(1992) and Zhang and Yu (1994) presented a two-dimensional ficiency before construction.
CFD model for simulating the liquid phase flow on a sieve
tray, in which the k. equations were employed to achieve 2. Proposed model for CMT
the closure of the equation system and a body force of vapor
was included in the source term of the momentum equation to 2.1. Simplification of c2 .c model
consider the interacting effect of vapor and liquid phases. On
this basis, Liu et al. (2000) developed a model describing the The instantaneous equation of turbulent mass transfer can be
liquid-phase flow on a sieve tray with consideration of both written as follows in the tensor form for avoiding complicated
the resistance and the bubbling effect generated by the uprising mathematical expression:
vapor. Later on, Wang et al. (2004) further developed a three-
dimensional model considering the effect of vapor by adding jC jC j2 C
+ Uj = D 2 + SC , (1)
drag force, lift force, virtual mass force and body force in the jt jxj jxj
model, and simulated a 1.2-m-diameter column with 10 sieve
trays under total reflux. The CFD application to distillation where U and C are the instantaneous velocity and concentration,
was also made by Krishna et al. (1999) and van Baten and respectively. If both U and C are expressed by the time average
Krishna (2000). They used fully three-dimensional transient values U and C, the foregoing equation is transformed to the
simulations to describe the hydrodynamics of trays, and gave following Reynolds average form for the transport of average
liquid volume fraction, velocity distribution and clear liquid concentration:
height for a rectangular tray and a circular tray, respectively,
jC jC j jC
via a two-phase flow transient model. Also, Fischer and Quarini + Uj = D − uj c + S C . (2)
(1998) proposed a three-dimensional heterogeneous model for jt jxj jxj jxj
simulating tray hydraulics. Mehta et al. (1998) and Gesit et al.
Similar to Boussinesq’s assumption, the turbulent mass flux
(2003) predicted liquid velocity distribution, clear liquid height,
uj c in Eq. (2) can be expressed in terms of turbulent mass
froth height, and liquid volume fraction on trays using CFD
transfer diffusivity Dt and concentration gradient
techniques.
The idea of using CFD to incorporating the prediction on jC
tray efficiency relies on the fact that the hydrodynamics is an −uj c = Dt . (3)
jxj
essential influential factor for mass transfer in both interfacial
and bulk diffusions, which could be understood by the effect Since the turbulent mass transfer diffusivity Dt is regarded as
of velocity distribution on concentration profile. This in fact direct proportional to the product of the characteristic velocity
opens an issue on the computation for mass transfer prediction and the characteristic length, we have,
based on the fluid dynamics computation.
The key problem of this approach is the closure of the dif- Dt = Ct k 1/2 Lm . (4)
ferential mass transfer equation, as two unknown variables, the √
With the relationship Lm = k 1/2 m , m = c , and the defini-
concentration and the turbulent mass transfer diffusivity, being
tion of two timescales (Colin and Benkenida, 2003) = k/,
involved in one equation. The turbulent mass transfer diffu-
sivity depends not only on the fluid dynamic properties (e.g. c = c2 /c , the turbulent mass transfer diffusivity Dt can be
turbulence viscosity of the fluid) but also on the fluctuation written as
of concentration in turbulent flow. Liu (2003) proposed a two- 1/2
k c2
equation model with a concentration variance c2 equation and Dt = Ct k . (5)
c
its dissipation rate c equation as a measure to the closure of the
differential mass transfer equation. Liu’s computational mass
transfer (CMT) model has been applied successfully to predict In Eq. (5), c2 is the concentration variance and c is the dissipa-
the turbulent mass transfer diffusivity and efficiency of a com- tion rate of concentration variance, which can be expressed as
mercial scaled distillation column by Sun et al. (2005). jc jc
However, Liu’s model is of prototype as its initial form is c = D . (6)
jxj jxj
complicated and the computation is tedious. In the present pa-
per, the c2 .c model is simplified and the model constants are For the closure of the turbulent mass transfer, or the elimi-
ascertained. At the same time, the CFD equation is modified in nation of diffusivity Dt , two auxiliary equations are developed
describing the interaction between the vapor and liquid phases as follows. Substituting C = C + c and U = U + u into Eq. (1)
Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839 – 1850 1841
and subtracting Eq. (2), the transport equation for the concen- where is the timescale and can be expressed as k/
tration fluctuation can be obtained. After mathematical treat- in CFD.
ments, the precise expression for c2 equation is as follows: Similarly, the production part of c equation can be modeled
in the following manner:
jc2 jc2 j jc2 jC
+ Uj = D − uj c − 2uj c
2 − 2c . production part of c equation
jt jxj jxj jxj jxj
1
(7) = Cc1 × production part of c2 equation, (14)
Taking the derivative of Eq. (1) with respect to xk and mul-
tiplying by 2Djc/jxk and averaging, the c equation is given where the concentration timescale c2 /c is used to express .
below: The production part of c2 equation is uj cjC/jxj , then the final
form of the production part of c equation can be written as
jc jc j jc
+ Uj = D − uj c
jt jxj jxj jxj c jC
Pc = −Cc1 uj c . (15)
jc juk jC jc j2 C c2 jxj
− 2D − 2Duj
jxj jxj jxk jxk jxj jxk Since the dissipation part of equation in CFD can be modeled
jc jc jU j jc juj jc as
− 2D − 2D
jxk jxj jxk jxj jxk jxk dissipation part of equation
1
j2 c j2 c = C 2 × dissipation part of k equation. (16)
− 2D 2 . (8)
jxj jxk jxj jxk
In the same way, the dissipation part of c equation can be
Because of the presence of unknown covariance terms, the written as
foregoing two equations cannot be used for direct computa-
tion unless they are further simplified. Applying the treatment dissipation part of c equation
similar to the Reynolds stress, the turbulent diffusion terms 1
= Cc2 × dissipation part of c2 equation. (17)
uj c2 and uj c can be expressed by the following gradient type
equations:
According to the postulation by Launder (1976), the combi-
−uj c2 = (Dt /c )jc2 /jx j, (9) nation of two timescales of velocity (k/) and concentration
(c2 /c ) are used for expressing for the case involving mass
−uj c = (Dt /c )jc /jxj . (10) transfer. Since the dissipation part of c2 equation is c , then
The complicated Equation (8) should be simplified to the Eq. (12) can be modeled by the following form:
form suitable for computation. In this paper, the method of
2c c
modeling is employed, giving a simplified new expression as c = −Cc2 − Cc3 . (18)
follows. Let the second, third, and fourth terms on the right- c2 k
hand side of Equation (8) to be the production part as shown The auxiliary equations for closing the differential mass
below: transfer equation are finally to be
jc juk jC jc j2 C
Pc = − 2D − 2Duj jc2 jc2 j Dt jc2 jC
jxj jxj jxk jxk jxj jxk + Uj = D+ − 2uj c − 2c ,
jt jxj jxj c jxj jxj
jc jc jU j
− 2D . (11) (19)
jxk jxj jxk
jc jc j Dt jc
And the following two terms on the right-hand side of Eq. (8) + Uj = D+
be the dissipation part: jt jxj jxj c jxj
jc juj jc j2 c j2 c c jC 2 c
c = −2D − 2D 2 . (12) − Cc1 uj c − Cc2 c − Cc3 . (20)
jxj jxk jxk jxj jxk jxj jxk c2 jxj c 2 k
The simplification of the c equation might resemble the Normally, the model constants are determined by experi-
treatment of equation in the conventional CFD. The modeling ments. At the present, in view of lacking experimental data un-
of the production part of equation in CFD by Zhang (2002) der the condition of mass transfer, as a substitute, the follow-
is given by ing manner of determination is employed. The value of Ct in
Eq. (5) was defined as follows:
production part of equation
C
= C1
1
× production part of k equation, (13) Ct = √ , (21)
Sct R
1842 Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839 – 1850
where C is the coefficient in the CFD modeling equation t = where the model constants are: Ct = 0.11, Cc1 = 1.8, Cc2 = 2.2,
C k 2 /, which is adopted generally to be 0.09. In considering Cc3 = 0.72, Cc4 = 0.8, c = 1.0, c = 1.0.
the approximate turbulent Schmidt number is generally taken
as Sct = t /Dt = 0.7 and the timescale ratio R = c / = 2.2. Application of the proposed CMT model to distillation
(c2 /c )/(k/)=0.9. (Lemoine et al., 2000), we obtain Ct =0.14. column
By the analogy between mass transfer and heat transfer, the
constants c and c in Eqs. (9) and (10) are both assigned to be The proposed CMT model as applied to distillation is
unity, which are consistent with the assumption by Elghobashi composed of two parts. The first part is the respective differ-
and Launder (1983). According to the analogy and the research ential CFD equations describing the velocity distribution on
work of Colin and Benkenida (2003) on the concentration field the distillation tray. The second part is the mass transfer equa-
of a combustion device, we choose Cc1 to be 2.0. tions including the basic differential equation together with the
Similar to the treatment of Nagano and Kim (1988), the simplified c2 .c model for its closure as derived above. In this
constants Cc2 and Cc3 are related as follows: paper, the quasi-single liquid phase flow model is adopted for
the first part, the CFD computation.
Cc2 = R(C2 − 1), (22)
Cc3 = 2/R, (23) 2.2.1. The CFD equations
For simulating the velocity profile on distillation tray, the
where C2 =1.92, which is taken from standard k. model (Eqs. equations of the steady-state continuity and momentum for
(33) and (34)), and R=0.9, which is the timescale ratio between the liquid phase in two-phase flow are adopted. In the present
concentration and velocity as given above. Consequently, we model, the liquid volume fraction is considered and the inter-
obtain Cc2 and Cc3 to be 0.83 and 2.22, respectively. action between the vapor and liquid phases is attributed to the
In summary, the model constants in the present model are source term and is also implicitly involved in the velocity of the
given below: liquid phase, which is an improvement to the former pseudo-
single-phase model (Wang et al., 2004). The CFD model can
Ct = 0.14, Cc1 = 2.0, Cc2 = 0.83, be written as
Cc3 = 2.22, c = 1.0, c = 1.0. jL U j
= 0, (26)
Furthermore, by comparing the Cc2 and Cc3 and considering jxj
the value of timescale ratio R, it is found that the numerical
jL U j 1 jp
value of Cc3 c /k is about 3 times greater than that of Cc2 2c /c2 , Ui = − L + L g
and therefore the latter term may be neglected without affect- jxi L jxj
ing the numerical result of simulation as demonstrated in the j jU j
subsequent section. The final form of simplified c equation + L − L ui uj + SMj , (27)
jxi jxi
becomes
jc jc j Dt jc where SMj is the source term representing the momentum
+ Uj = D+ exchange between vapor and liquid phases; and ui uj is the
jt jxj jxj c jxj
Reynolds stress, for which the Boussinisque’s relation is
c jC c applied:
− Cc1 uj c − Cc3 . (24)
c2 jxj k
jU i jU j 2
In order to testify the validity of simplification, comparison −ui uj = t + −
ij k, (28)
jxj jxi 3
between the simplified and original models were made. The
simplified model by using Eqs. (19) and (20) is referred to where t = C k 2 /. We assume that the liquid volume fraction
as Model I hereinafter, and that with Eq. (24) is referred to L is not varying with the position, and is given by the corre-
as present model or Model II. The use of Eq. (19) and the lation of Bennett et al. (1983):
following equation for c is referred to as original model:
0.91
G
jc jc j Dt jc L = exp −12.55 Us . (29)
+ Uj = D+ L − G
jt jxj jxj c jxj
c jC 2 For the source term in Eq. (27), Wang et al. (2004) considered
− Cc1 uj c − Cc2 c in their model the drag force, lift force, virtual mass force and
c2 jxj c2 body force. However, except for the drag force, which has been
jU i c c employed to interpret the interaction between individual bubble
− Cc3 ui uj − Cc4 and liquid by a number of researchers (Krishna et al., 1999;
jxj k k
Gesit et al., 2003; Wang et al., 2004), there are no common
j2 C consensus in the literatures on the uses of other forces i.e., lift
+ DD t , (25)
jxj jxk force, virtual mass force and body force. Liu et al. (2000) gave
Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839 – 1850 1843
a fairly good prediction for a two-dimensional and two-phase where kL and kG are the film coefficients of mass transfer on
flow on distillation tray with only considering the body force liquid side and gas (vapor) side, respectively, m is the coefficient
given previously by Zhang and Yu (1994). Such consideration of distribution between two phases which can be obtained from
is adopted in the present work for the source term in the x and the vapor–liquid equilibrium data.
y coordinates: The simulated result by the proposed model depends on the
choice of mass transfer coefficients and effective vapor–liquid
G Us
SMj = − Uj (j = x, y), (30) interfacial area. A number of correlations developed for kL and
L h f kG can be found from the literatures. Several correlations have
where the froth height is estimated by the correlation hf = been used and checked the simulated results with the experi-
hL /L , in which the clear liquid height hL is calculated by mental data of a commercial scale distillation column reported
AIChE (1958) correlation: by Sakata and Yanagi (1979). It was found that applying the cor-
relations presented by Zuiderweg to calculate the mass trans-
hL = 0.0419 + 0.189hw − 0.0135Fs + 2.45qL / lw (31) fer coefficients for simulating the commercial scale distillation
column concerned gave the least deviation with the experimen-
and the liquid volume fraction L is estimated by Eq. (29). For tal data. It can be understood that the Zeiderweg’s correlations
the source term in the z coordinate, the drag force expressed are based on the data mostly from the commercial columns.
by Krishna et al. (1999) is chosen: The corresponding equations for kL and kG are given below:
(1 − L )3 0.13 0.065
SMz = g( L − G )|UG − UL |(Us − ULz ). (32) kG = − 2 (1.0 < G < 80 kg m−3 ), (38)
Us2 G G
In closing Eq. (27), the following standard k. method is used:
1
kL = − 1 mk G , (39)
jk jk j t jk jU i LPR
+ Uj = + − ui uj − , (33)
jt jxj jxj k jxj jxj where LPR is the liquid phase resistance which is 0.37
(Zuiderweg, 1982), G is the vapor density. The average value
j j j t j of m covering the range of concentration under consideration
+ Uj = +
jt jxj jxj jxj was found to be 0.0055.
The effective vapor–liquid interfacial area was calculated by
jU i 2
− C1 ui uj − C 2 . (34) the correlation presented by Zuiderweg (1982).
k jxj k The numerical computation is begun from the top of the
The model parameters are customary chosen to be C = 0.09, column. As only the compositions of reflux and the vapor leav-
C1 = 1.44, C2 = 1.92, k = 1.0, = 1.3. ing the top are known and the composition of entering vapor to
the top tray is unknown, the following trial-and-error method is
2.2.2. The mass transfer equation used to start the computation. An entering vapor composition is
The equation governing concentration profile of distillation assumed and then the trial value of C ∗ can be obtained, which
tray is is in equilibrium with the average vapor composition between
entering and leaving. The amount of mass transfer in the top
jL C j jC tray is calculated by Eq. (34). By material balance, the liquid
Uj = L D − L uj c + S C , (35) composition leaving the top tray can be found, which should
jxj jxj jxj
be equal to the assumed composition of entering vapor under
where SC is the source term for mass transfer between vapor the condition of total reflux. If not, make the trial again until
and liquid phases. The steady form of Eqs. (5), (19) and (20) the error is not more than 2%. For all the trays below, similar
(or Eq. (24)) are used to close Eq. (35), that is to eliminate method are used to obtain the compositions of vapor entering
the unknown mass transfer diffusivity Dt in order to obtain the the tray and the liquid leaving the tray.
concentration profile.
The source term SC in Eq. (35) is commonly known to be 2.2.3. The boundary conditions
The inlet conditions of the present CMT model are: U =
SC = KOL a(C ∗ − C), (36) U in , C = C in and that for the k. equations is followed the
2
where KOL is the overall liquid phase mass transfer coefficient, conventional formulas (Nallasamy, 1987) to be kin = 0.003U xin
∗ 3/2
a is the effective vapor–liquid interfacial area and C is the liq- and in = 0.09kin /(0.03 × W/2).
uid composition in equilibrium with the vapor passing through The inlet conditions of c2 .c equations, deducted by Liu
the liquid layer on the tray. (2003) and Sun et al. (2005), are given below:
The overall liquid phase mass transfer coefficient KOL can
be expressed by the conventional relationship: c2 in = [0.082 · (C in − C ∗ )]2 , (40)
1 in
KOL = , (37) cin = R c2 in , (41)
1/kL + 1/mk G kin
1844 Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839 – 1850
Fig. 4. Liquid-velocity vector plot on the x–y plane, z = 0.038 m. (b) Local
view of the circulation area (rectangle area in (a)).
kL = 8DL0.5 , (42)
0.5
DG
kG = 0.625kL . (43)
DL
4. Conclusion
Fig. 15. Overall tray efficiencies under different F -factors (0.429 m column).
Fig. 14. Predicted concentration vs. experimental measurement (0.429 m
column).
to be a prospective tool to predict the turbulent mass transfer C , C1 , turbulence model constants for the velocity field
diffusivity, concentration profile on a tray as well as the tray C 2
efficiency of a distillation column. C instantaneous concentration (mass fraction)
C time average concentration in liquid phase (mass
fraction)
Notation ∗
C time average concentration in liquid phase in
a effective vapor–liquid interfacial area, m2 m−3 equilibrium with concentration in gas phase
c fluctuating concentration (mass fraction) (mass fraction)
c2 concentration variance D molecular mass transfer diffusivity, m2 s−1
Ct , Cc1 , turbulence model constants for the concentration DG vapor-phase molecular mass transfer diffusivity,
Cc2 , Cc3 field m2 s−1
Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839 – 1850 1849
DL liquid-phase molecular mass transfer diffusivity, and the assistance by the staffs in the State Key Laboratories
m2 s−1 of Chemical Engineering (Tianjin University).
Dt turbulent mass transfer diffusivity, m2 s−1
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