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Amodiﬁed model of computational mass transfer for distillation column

Z.M. Sun, K.T. Yu, X.G. Yuan

∗

, C.J. Liu

State Key Laboratory for Chemical Engineering (Tianjin University) and School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072,

People’s Republic of China

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 c

2

.c

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.

᭧ 2007 Published by Elsevier Ltd.

Keywords: Computational mass transfer (CMT); c

2

.c

c

model; Turbulent mass transfer diffusivity; Simulation; Sieve tray

1. Introduction

Distillation, the most commonly used separation process for

the liquid mixture, has been widely used in the chemical and

allied industries due to its reliability in large-size column ap-

plication and its maturity in engineering practice. Among the

distillation equipments, the tray column is popularly employed

in the industrial production for its simple structure and low

cost of investment. However, the estimation of distillation tray

∗

Corresponding author. Tel.: +86 22 27404732; fax: +86 22 27404496.

E-mail address: yuanxg@tju.edu.cn (X.G. Yuan).

0009-2509/$ - see front matter ᭧ 2007 Published by Elsevier Ltd.

doi:10.1016/j.ces.2006.12.021

efﬁciency, which might vary signiﬁcantly from one to another

and is extremely inﬂuential to the technical–economical behav-

iors of a column, has long been relying on experience, and the

design of distillation columns is essentially empirical in nature

(Zuiderweg, 1982; Lockett, 1986). The lack of in-depth under-

standing of the processes occurring inside a distillation column

is known to be the major barrier to the proper estimation and

improvement of the column performance (AIChE, 1998).

With the development of computer technology and the

advancement in numerical methods, it becomes possible to

investigate the transfer process numerically with the chemi-

cal engineering and cross-disciplinary theories. The numerical

1840 Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839–1850

approaches have many advantages, such as offering more in-

depth information than that upon experiments, shortening the

cycles for process and equipment development by visualizing

and comparing the results of virtual trials and modiﬁcations.

The computational ﬂuid dynamics (CFD) has been used suc-

cessfully in the ﬁeld of chemical engineering as a tool.

In the simulation of distillation process and equipment, Yu

(1992) and Zhang and Yu (1994) presented a two-dimensional

CFD model for simulating the liquid phase ﬂow on a sieve

tray, in which the k.c equations were employed to achieve

the closure of the equation system and a body force of vapor

was included in the source term of the momentum equation to

consider the interacting effect of vapor and liquid phases. On

this basis, Liu et al. (2000) developed a model describing the

liquid-phase ﬂow on a sieve tray with consideration of both

the resistance and the bubbling effect generated by the uprising

vapor. Later on, Wang et al. (2004) further developed a three-

dimensional model considering the effect of vapor by adding

drag force, lift force, virtual mass force and body force in the

model, and simulated a 1.2-m-diameter column with 10 sieve

trays under total reﬂux. The CFD application to distillation

was also made by Krishna et al. (1999) and van Baten and

Krishna (2000). They used fully three-dimensional transient

simulations to describe the hydrodynamics of trays, and gave

liquid volume fraction, velocity distribution and clear liquid

height for a rectangular tray and a circular tray, respectively,

via a two-phase ﬂow transient model. Also, Fischer and Quarini

(1998) proposed a three-dimensional heterogeneous model for

simulating tray hydraulics. Mehta et al. (1998) and Gesit et al.

(2003) predicted liquid velocity distribution, clear liquid height,

froth height, and liquid volume fraction on trays using CFD

techniques.

The idea of using CFD to incorporating the prediction on

tray efﬁciency relies on the fact that the hydrodynamics is an

essential inﬂuential factor for mass transfer in both interfacial

and bulk diffusions, which could be understood by the effect

of velocity distribution on concentration proﬁle. This in fact

opens an issue on the computation for mass transfer prediction

based on the ﬂuid dynamics computation.

The key problem of this approach is the closure of the dif-

ferential mass transfer equation, as two unknown variables, the

concentration and the turbulent mass transfer diffusivity, being

involved in one equation. The turbulent mass transfer diffu-

sivity depends not only on the ﬂuid dynamic properties (e.g.

turbulence viscosity of the ﬂuid) but also on the ﬂuctuation

of concentration in turbulent ﬂow. Liu (2003) proposed a two-

equation model with a concentration variance c

2

equation and

its dissipation rate c

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

the turbulent mass transfer diffusivity and efﬁciency of a com-

mercial scaled distillation column by Sun et al. (2005).

However, Liu’s model is of prototype as its initial form is

complicated and the computation is tedious. In the present pa-

per, the c

2

.c

c

model is simpliﬁed and the model constants are

ascertained. At the same time, the CFD equation is modiﬁed in

describing the interaction between the vapor and liquid phases

to improve the velocity modeling, which is inﬂuential to the

computed tray efﬁciency. To testify the validity of the sim-

pliﬁcation and improvement, the computed results are com-

pared with the experimental data taken from literatures. The

agreement between them demonstrates that the modiﬁed CMT

method can be used effectively in analyzing the performance

of existing distillation column as well as assessing the tray ef-

ﬁciency before construction.

2. Proposed model for CMT

2.1. Simpliﬁcation of c

2

.c

c

model

The instantaneous equation of turbulent mass transfer can be

written as follows in the tensor form for avoiding complicated

mathematical expression:

jC

jt

+ U

j

jC

jx

j

= D

j

2

C

jx

2

j

+ S

C

, (1)

where Uand Care the instantaneous velocity and concentration,

respectively. If both U and C are expressed by the time average

values U and C, the foregoing equation is transformed to the

following Reynolds average form for the transport of average

concentration:

jC

jt

+ U

j

jC

jx

j

=

j

jx

j

D

jC

jx

j

− u

j

c

+ S

C

. (2)

Similar to Boussinesq’s assumption, the turbulent mass ﬂux

u

j

c in Eq. (2) can be expressed in terms of turbulent mass

transfer diffusivity D

t

and concentration gradient

−u

j

c = D

t

jC

jx

j

. (3)

Since the turbulent mass transfer diffusivity D

t

is regarded as

direct proportional to the product of the characteristic velocity

and the characteristic length, we have,

D

t

= C

t

k

1/2

L

m

. (4)

With the relationship L

m

=k

1/2

t

m

, t

m

=

√

t

j

t

c

, and the deﬁni-

tion of two timescales (Colin and Benkenida, 2003) t

j

= k/c,

t

c

= c

2

/c

c

, the turbulent mass transfer diffusivity D

t

can be

written as

D

t

= C

t

k

k

c

c

2

c

c

1/2

. (5)

In Eq. (5), c

2

is the concentration variance and c

c

is the dissipa-

tion rate of concentration variance, which can be expressed as

c

c

= D

jc

jx

j

jc

jx

j

. (6)

For the closure of the turbulent mass transfer, or the elimi-

nation of diffusivity D

t

, two auxiliary equations are developed

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-

tration ﬂuctuation can be obtained. After mathematical treat-

ments, the precise expression for c

2

equation is as follows:

jc

2

jt

+ U

j

jc

2

jx

j

=

j

jx

j

D

jc

2

jx

j

− u

j

c

2

− 2u

j

c

jC

jx

j

− 2c

c

.

(7)

Taking the derivative of Eq. (1) with respect to x

k

and mul-

tiplying by 2Djc/jx

k

and averaging, the c

c

equation is given

below:

jc

c

jt

+ U

j

jc

c

jx

j

=

j

jx

j

D

jc

c

jx

j

− u

j

c

c

− 2D

jc

jx

j

ju

k

jx

j

jC

jx

k

− 2Du

j

jc

jx

k

j

2

C

jx

j

jx

k

− 2D

jc

jx

k

jc

jx

j

jU

j

jx

k

− 2D

jc

jx

j

ju

j

jx

k

jc

jx

k

− 2D

2

j

2

c

jx

j

jx

k

j

2

c

jx

j

jx

k

. (8)

Because of the presence of unknown covariance terms, the

foregoing two equations cannot be used for direct computa-

tion unless they are further simpliﬁed. Applying the treatment

similar to the Reynolds stress, the turbulent diffusion terms

u

j

c

2

and u

j

c

c

can be expressed by the following gradient type

equations:

−u

j

c

2

= (D

t

/o

c

)jc

2

/jx

j

, (9)

−u

j

c

c

= (D

t

/o

c

c

)jc

c

/jx

j

. (10)

The complicated Equation (8) should be simpliﬁed to the

form suitable for computation. In this paper, the method of

modeling is employed, giving a simpliﬁed new expression as

follows. Let the second, third, and fourth terms on the right-

hand side of Equation (8) to be the production part as shown

below:

P

c

c

= − 2D

jc

jx

j

ju

k

jx

j

jC

jx

k

− 2Du

j

jc

jx

k

j

2

C

jx

j

jx

k

− 2D

jc

jx

k

jc

jx

j

jU

j

jx

k

. (11)

And the following two terms on the right-hand side of Eq. (8)

be the dissipation part:

2

c

c

= −2D

jc

jx

j

ju

j

jx

k

jc

jx

k

− 2D

2

j

2

c

jx

j

jx

k

j

2

c

jx

j

jx

k

. (12)

The simpliﬁcation of the c

c

equation might resemble the

treatment of c equation in the conventional CFD. The modeling

of the production part of c equation in CFD by Zhang (2002)

is given by

production part of c equation

= C

c1

1

t

× production part of k equation, (13)

where t is the timescale and can be expressed as k/c

in CFD.

Similarly, the production part of c

c

equation can be modeled

in the following manner:

production part of c

c

equation

= C

c1

1

t

× production part of c

2

equation, (14)

where the concentration timescale c

2

/c

c

is used to express t.

The production part of c

2

equation is u

j

cjC/jx

j

, then the ﬁnal

form of the production part of c

c

equation can be written as

P

c

c

= −C

c1

c

c

c

2

u

j

c

jC

jx

j

. (15)

Since the dissipation part of c equation in CFD can be modeled

as

dissipation part of c equation

= C

c2

1

t

× dissipation part of k equation. (16)

In the same way, the dissipation part of c

c

equation can be

written as

dissipation part of c

c

equation

= C

c2

1

t

× dissipation part of c

2

equation. (17)

According to the postulation by Launder (1976), the combi-

nation of two timescales of velocity (k/c) and concentration

(c

2

/c

c

) are used for expressing t for the case involving mass

transfer. Since the dissipation part of c

2

equation is c

c

, then

Eq. (12) can be modeled by the following form:

2

c

c

= −C

c2

c

2

c

c

2

− C

c3

cc

c

k

. (18)

The auxiliary equations for closing the differential mass

transfer equation are ﬁnally to be

jc

2

jt

+ U

j

jc

2

jx

j

=

j

jx

j

¸

D +

D

t

o

c

jc

2

jx

j

− 2u

j

c

jC

jx

j

− 2c

c

,

(19)

jc

c

jt

+ U

j

jc

c

jx

j

=

j

jx

j

¸

D +

D

t

o

c

c

jc

c

jx

j

¸

− C

c1

c

c

c

2

u

j

c

jC

jx

j

− C

c2

c

2

c

c

2

− C

c3

cc

c

k

. (20)

Normally, the model constants are determined by experi-

ments. At the present, in view of lacking experimental data un-

der the condition of mass transfer, as a substitute, the follow-

ing manner of determination is employed. The value of C

t

in

Eq. (5) was deﬁned as follows:

C

t

=

C

j

Sc

t

√

R

, (21)

1842 Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839–1850

where C

j

is the coefﬁcient in the CFD modeling equation v

t

=

C

j

k

2

/c, which is adopted generally to be 0.09. In considering

the approximate turbulent Schmidt number is generally taken

as Sc

t

= v

t

/D

t

= 0.7 and the timescale ratio R = t

c

/t

j

=

(c

2

/c

c

)/(k/c)=0.9. (Lemoine et al., 2000), we obtain C

t

=0.14.

By the analogy between mass transfer and heat transfer, the

constants o

c

and o

c

c

in Eqs. (9) and (10) are both assigned to be

unity, which are consistent with the assumption by Elghobashi

and Launder (1983). According to the analogy and the research

work of Colin and Benkenida (2003) on the concentration ﬁeld

of a combustion device, we choose C

c1

to be 2.0.

Similar to the treatment of Nagano and Kim (1988), the

constants C

c2

and C

c3

are related as follows:

C

c2

= R(C

c2

− 1), (22)

C

c3

= 2/R, (23)

where C

c2

=1.92, which is taken from standard k.c model (Eqs.

(33) and (34)), and R=0.9, which is the timescale ratio between

concentration and velocity as given above. Consequently, we

obtain C

c2

and C

c3

to be 0.83 and 2.22, respectively.

In summary, the model constants in the present model are

given below:

C

t

= 0.14, C

c1

= 2.0, C

c2

= 0.83,

C

c3

= 2.22, o

c

= 1.0, o

c

c

= 1.0.

Furthermore, by comparing the C

c2

and C

c3

and considering

the value of timescale ratio R, it is found that the numerical

value of C

c3

cc

c

/k is about 3 times greater than that of C

c2

c

2

c

/c

2

,

and therefore the latter term may be neglected without affect-

ing the numerical result of simulation as demonstrated in the

subsequent section. The ﬁnal form of simpliﬁed c

c

equation

becomes

jc

c

jt

+ U

j

jc

c

jx

j

=

j

jx

j

¸

D +

D

t

o

c

c

jc

c

jx

j

¸

− C

c1

c

c

c

2

u

j

c

jC

jx

j

− C

c3

cc

c

k

. (24)

In order to testify the validity of simpliﬁcation, comparison

between the simpliﬁed and original models were made. The

simpliﬁed model by using Eqs. (19) and (20) is referred to

as Model I hereinafter, and that with Eq. (24) is referred to

as present model or Model II. The use of Eq. (19) and the

following equation for c

c

is referred to as original model:

jc

c

jt

+ U

j

jc

c

jx

j

=

j

jx

j

¸

D +

D

t

o

c

c

jc

c

jx

j

¸

− C

c1

c

c

c

2

u

j

c

jC

jx

j

− C

c2

c

2

c

c

2

− C

c3

u

i

u

j

jU

i

jx

j

c

c

k

− C

c4

cc

c

k

+ DD

t

j

2

C

jx

j

jx

k

, (25)

where the model constants are: C

t

=0.11, C

c1

=1.8, C

c2

=2.2,

C

c3

= 0.72, C

c4

= 0.8, o

c

= 1.0, o

c

c

= 1.0.

2.2. Application of the proposed CMT model to distillation

column

The proposed CMT model as applied to distillation is

composed of two parts. The ﬁrst part is the respective differ-

ential CFD equations describing the velocity distribution on

the distillation tray. The second part is the mass transfer equa-

tions including the basic differential equation together with the

simpliﬁed c

2

.c

c

model for its closure as derived above. In this

paper, the quasi-single liquid phase ﬂow model is adopted for

the ﬁrst part, the CFD computation.

2.2.1. The CFD equations

For simulating the velocity proﬁle on distillation tray, the

equations of the steady-state continuity and momentum for

the liquid phase in two-phase ﬂow are adopted. In the present

model, the liquid volume fraction is considered and the inter-

action between the vapor and liquid phases is attributed to the

source term and is also implicitly involved in the velocity of the

liquid phase, which is an improvement to the former pseudo-

single-phase model (Wang et al., 2004). The CFD model can

be written as

j:

L

U

j

jx

j

= 0, (26)

U

i

j:

L

U

j

jx

i

= − :

L

1

j

L

jp

jx

j

+ :

L

g

+

j

jx

i

¸

:

L

v

jU

j

jx

i

− :

L

u

i

u

j

+ S

Mj

, (27)

where S

Mj

is the source term representing the momentum

exchange between vapor and liquid phases; and u

i

u

j

is the

Reynolds stress, for which the Boussinisque’s relation is

applied:

−u

i

u

j

= v

t

jU

i

jx

j

+

jU

j

jx

i

−

2

3

o

ij

k, (28)

where v

t

=C

j

k

2

/c. We assume that the liquid volume fraction

:

L

is not varying with the position, and is given by the corre-

lation of Bennett et al. (1983):

:

L

= exp

¸

−12.55

U

s

j

G

j

L

− j

G

0.91

. (29)

For the source termin Eq. (27), Wang et al. (2004) considered

in their model the drag force, lift force, virtual mass force and

body force. However, except for the drag force, which has been

employed to interpret the interaction between individual bubble

and liquid by a number of researchers (Krishna et al., 1999;

Gesit et al., 2003; Wang et al., 2004), there are no common

consensus in the literatures on the uses of other forces i.e., lift

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

ﬂow on distillation tray with only considering the body force

given previously by Zhang and Yu (1994). Such consideration

is adopted in the present work for the source term in the x and

y coordinates:

S

Mj

= −

j

G

U

s

j

L

h

f

U

j

(j = x, y), (30)

where the froth height is estimated by the correlation h

f

=

h

L

/:

L

, in which the clear liquid height h

L

is calculated by

AIChE (1958) correlation:

h

L

= 0.0419 + 0.189h

w

− 0.0135F

s

+ 2.45q

L

/l

w

(31)

and the liquid volume fraction :

L

is estimated by Eq. (29). For

the source term in the z coordinate, the drag force expressed

by Krishna et al. (1999) is chosen:

S

Mz

=

(1 − :

L

)

3

U

2

s

g(j

L

− j

G

)|

U

G

−

U

L

|(U

s

− U

Lz

). (32)

In closing Eq. (27), the following standard k.c method is used:

jk

jt

+ U

j

jk

jx

j

=

j

jx

j

¸

v +

v

t

o

k

jk

jx

j

¸

− u

i

u

j

jU

i

jx

j

− c, (33)

jc

jt

+ U

j

jc

jx

j

=

j

jx

j

¸

v +

v

t

o

c

jc

jx

j

¸

− C

c1

c

k

u

i

u

j

jU

i

jx

j

− C

c2

c

2

k

. (34)

The model parameters are customary chosen to be C

j

= 0.09,

C

1

= 1.44, C

2

= 1.92, o

k

= 1.0, o

c

= 1.3.

2.2.2. The mass transfer equation

The equation governing concentration proﬁle of distillation

tray is

U

j

j:

L

C

jx

j

=

j

jx

j

:

L

D

jC

jx

j

− :

L

u

j

c

+ S

C

, (35)

where S

C

is the source term for mass transfer between vapor

and liquid phases. The steady form of Eqs. (5), (19) and (20)

(or Eq. (24)) are used to close Eq. (35), that is to eliminate

the unknown mass transfer diffusivity D

t

in order to obtain the

concentration proﬁle.

The source term S

C

in Eq. (35) is commonly known to be

S

C

= K

OL

a(C

∗

− C), (36)

where K

OL

is the overall liquid phase mass transfer coefﬁcient,

a is the effective vapor–liquid interfacial area and C

∗

is the liq-

uid composition in equilibrium with the vapor passing through

the liquid layer on the tray.

The overall liquid phase mass transfer coefﬁcient K

OL

can

be expressed by the conventional relationship:

K

OL

=

1

1/k

L

+ 1/mk

G

, (37)

where k

L

and k

G

are the ﬁlm coefﬁcients of mass transfer on

liquid side and gas (vapor) side, respectively, mis the coefﬁcient

of distribution between two phases which can be obtained from

the vapor–liquid equilibrium data.

The simulated result by the proposed model depends on the

choice of mass transfer coefﬁcients and effective vapor–liquid

interfacial area. A number of correlations developed for k

L

and

k

G

can be found from the literatures. Several correlations have

been used and checked the simulated results with the experi-

mental data of a commercial scale distillation column reported

by Sakata andYanagi (1979). It was found that applying the cor-

relations presented by Zuiderweg to calculate the mass trans-

fer coefﬁcients for simulating the commercial scale distillation

column concerned gave the least deviation with the experimen-

tal data. It can be understood that the Zeiderweg’s correlations

are based on the data mostly from the commercial columns.

The corresponding equations for k

L

and k

G

are given below:

k

G

=

0.13

j

G

−

0.065

j

2

G

(1.0 <j

G

<80 kg m

−3

), (38)

k

L

=

1

LPR

− 1

mk

G

, (39)

where LPR is the liquid phase resistance which is 0.37

(Zuiderweg, 1982), j

G

is the vapor density. The average value

of m covering the range of concentration under consideration

was found to be 0.0055.

The effective vapor–liquid interfacial area was calculated by

the correlation presented by Zuiderweg (1982).

The numerical computation is begun from the top of the

column. As only the compositions of reﬂux and the vapor leav-

ing the top are known and the composition of entering vapor to

the top tray is unknown, the following trial-and-error method is

used to start the computation. An entering vapor composition is

assumed and then the trial value of C

∗

can be obtained, which

is in equilibrium with the average vapor composition between

entering and leaving. The amount of mass transfer in the top

tray is calculated by Eq. (34). By material balance, the liquid

composition leaving the top tray can be found, which should

be equal to the assumed composition of entering vapor under

the condition of total reﬂux. If not, make the trial again until

the error is not more than 2%. For all the trays below, similar

method are used to obtain the compositions of vapor entering

the tray and the liquid leaving the tray.

2.2.3. The boundary conditions

The inlet conditions of the present CMT model are: U =

U

in

, C = C

in

and that for the k.c equations is followed the

conventional formulas (Nallasamy, 1987) to be k

in

=0.003U

2

xin

and c

in

= 0.09k

3/2

in

/(0.03 × W/2).

The inlet conditions of c

2

.c

c

equations, deducted by Liu

(2003) and Sun et al. (2005), are given below:

c

2

in

= [0.082 · (C

in

− C

∗

)]

2

, (40)

c

cin

= R

c

in

k

in

c

2

in

, (41)

1844 Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839–1850

where R represents the timescale ratio of concentration to ve-

locity and equals to 0.9 as shown in previous section.

At the outlet, we have p = 0, and jC/jx = 0.

The boundary conditions at the tray ﬂoor, the outlet weir and

the column wall are considered as non-slip, and the conven-

tional logarithm law expression is employed.

At the interface of the vapor and liquid, all the stresses are

equal to zero, so we have jU

x

/jz=0, jU

y

/jz=0, and U

z

=0.

Similarly, both at the wall and the interface, the concentration

ﬂux is equal to zero.

3. Computational result of CMT model for distillation

column

3.1. Velocity distribution

To assess the validity of the CFD part of the proposed CMT

model, the velocity distribution on a 1.2-m-dia. sieve tray is

simulated for the comparison with experimental data reported

by Solari and Bell (1986). The model geometry and boundaries

are shown in Fig. 1. Solari and Bell (1986) measured the linear

liquid-velocity along two lines perpendicular to the liquid ﬂow

direction on a plane 0.038 m above the tray ﬂoor. In the simu-

lated computation, air–water system is used. Figs. 2 and 3 show

the predicted liquid horizontal velocity and the experimental

data of Solari and Bell (1986). From the ﬁgures, we can see that

the predictions agree reasonably with the experimental data in

spite of having some deviations. The discrepancy between them

may be due to the following reasons. Firstly, the experimen-

tal work was under the condition of two-phase ﬂow, while the

quasi-single-phase model is used for the simulation. Secondly,

the experiment is one-dimensional, namely the measured ve-

locity is the linear velocity of the tracer dye from one probe

to the next, while the present simulation is three-dimensional,

and the computed liquid phase velocity shown in Figs. 2 and 3

are the velocity component in x direction. Obviously, the com-

parison between experimental data and prediction is not ex-

actly on the same basis. Thirdly, the inlet velocity distribu-

tion in present simulation is assumed to be uniform, while the

experimental condition might deviate from such assumption.

Fig. 4(a) and (b) show the liquid-velocity vector plot. It can be

seen that the velocity is uniform in the main ﬂow area. The cir-

culating ﬂow is found near the corner of the inlet weir, which

has been observed in many experimental works (Yu and Huang,

1981; Porter et al., 1992; Biddulph, 1994; Yu et al., 1999,

Fig. 1. Flow geometry and boundary conditions.

Fig. 2. Liquid-velocity proﬁle, Q

L

=6.94 ×10

−3

m

3

s

−1

, F

S

=1.015 ms

−1

(kg m

−3

)

0.5

: (a) upstream proﬁle; (b) downstream proﬁle.

Liu and Yuan, 2002). The existence of circulating ﬂow can be

explained as follows. When the liquid passes through the inlet,

the ﬂow area suddenly expands, leading to the separation of the

boundary layer and forming the eddy current. The circulation

ﬂow increases the extent of ﬂuid mixing, which is reﬂected on

the increase of turbulent mass transfer diffusivity D

t

as shown

in the later section.

3.2. Turbulent mass transfer diffusivity distribution

As a result of the present CMT simulation, Figs. 5–7 show

the turbulent mass transfer diffusivity proﬁles, which were

given separately by using the Original Model, Models I and II

(present model) for simulating a commercial scaled distillation

tray operated with cyclohexane-n-heptane system at 165 kPa

and outlet weir liquid load at 0.013 m

−3

s

−1

m

−1

. Since the

turbulent mass transfer diffusivity D

t

, which is highly affected

Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839–1850 1845

Fig. 3. Liquid-velocity proﬁle, Q

L

=6.94 ×10

−3

m

3

s

−1

, F

S

=1.464 ms

−1

(kg m

−3

)

0.5

: (a) upstream proﬁle; (b) downstream proﬁle.

by the velocity and concentration ﬁelds, represents the inten-

sity of back-mixing, the larger local value of D

t

corresponds

the lower local mass transfer efﬁciency. It can be seen from

the ﬁgures that the distribution of D

t

is quite diverse. If we

take the volume average value of D

t

, the order of magnitude

is about 10

−2

.10

−3

, which is close to those reported in the lit-

eratures (Barker and Self, 1962; Yu et al., 1990, Cai and Chen,

2004). Comparing the three ﬁgures, we can see that the shape

of D

t

proﬁle obtained by different models are similar, as seen in

Figs. 6 and 7. Fig. 8 shows that the volume average values of

D

t

computed by Models I and II are in good agreement with

the average experimental data for commercial scaled column

reported by Cai and Chen (2004), while the computed results

by using Original Model are much lower. It demonstrates that

the simpliﬁed model can give better results than the original one

as far as in predicting the turbulent mass transfer diffusivity is

concerned.

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)).

Fig. 5. Turbulent mass transfer diffusivity proﬁle at 20 mm above the ﬂoor

(Original Model).

3.3. Concentration distribution

The following computation aims at the simulation of a com-

mercial scale distillation column reported by Sakata andYanagi

(1979). The separating system is cyclohexane-n-heptane at the

1846 Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839–1850

Fig. 6. Turbulent mass transfer diffusivity proﬁle at 20 mm above the ﬂoor

(Model I).

Fig. 7. Turbulent mass transfer diffusivity proﬁle at 20 mm above the ﬂoor

(Model II).

operating pressure of 165 kPa. The liquid rate is 30.66 m

3

h

−1

and vapor rate is 5.75 kg s

−1

. More detailed data about the col-

umn and the average physical properties of the systems are

available in the literature (Sakata and Yanagi, 1979). The liq-

uid in the downcomer is assumed to be completely mixed and

the computation followed a tray-by-tray scheme to simulate the

tray cascade. The grids and the coordinates for computation are

shown in Fig. 1. The trays should be numbered 2–9 from the

top of the column, while the reﬂux is designated as tray 1.

As a sample of the computed results, Figs. 9–11 show the

computed concentration distribution on tray 2. It can be seen

that the concentration proﬁles computed by the three different

models are similar. Unfortunately, no experimental data on the

concentration ﬁeld of a tray is available at the present in the

Fig. 8. Experimental vs. computational of turbulent mass transfer diffusivity.

Fig. 9. Concentration proﬁle of x–y plane on tray 2 at 20 mm above the ﬂoor

(Original Model).

literature for the comparison. However, we may compare indi-

rectly by means of the outlet concentration of each tray. From

Fig. 12, it can be seen that the computed outlet concentration

of each tray is in good agreement with the experimental mea-

surement except for the tray 6. As we understand for the total

reﬂux operation, the outlet concentration should form a smooth

curve on the plot. The deviation on tray 6 is likely to be due to

experimental error or some other unknown reasons. The aver-

age deviation of the outlet composition is 3.77%.

The Murphree efﬁciency for each tray is also computed and

compared with experimental data as shown in Fig. 13. Except

for trays 6 and 7, the predicted results are in agreement with

the measurement. The deviation at trays 6 and 7 is probably

coming from using different outlet concentration at tray 6 for

calculating E

MV

. The overall tray efﬁciency can be evaluated

by the Fenske–Underwood equation. The predicted overall tray

Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839–1850 1847

Fig. 10. Concentration proﬁle of x–y plane on tray 2 at 20 mm above the

ﬂoor (Model I).

Fig. 11. Concentration proﬁle of x–y plane on tray 2 at 20 mm above the

ﬂoor (Model II).

efﬁciency is 83.34% by Original Model, 81.46% by Model I

and 80.68% by Model II, while the experimental measurement

is 89.4%.

To further demonstrate the feasibility of applying the sim-

pliﬁed Model II, simulation is also made for the bottom con-

centration and overall tray efﬁciency of another distillation col-

umn, a pilot-scale distillation column as described by Garcia

and Fair (2000), which is 0.429 m in diameter with eight sieve

trays of 0.457 m tray spacing operated under total reﬂux at dif-

ferent F-factors (F

s

= u

s

√

j

G

). The separating system is the

cyclohexane-n-heptane mixture at 165 kPa. As we know, the

K

OL

is related with the structure and size of the sieve tray. It

was found that the correlations of k

L

and k

G

by Hoogendoorn

et al. (1988) is applicable to the pilot-scale column, and was

Fig. 12. Predicted concentration vs. experimental measurement.

adopted for the simulation concerned:

k

L

= 8D

0.5

L

, (42)

k

G

= 0.625k

L

D

G

D

L

0.5

. (43)

From Figs. 14 and 15, the computed bottom concentrations are

found to be somewhat less than the experimental measurements

and the overall tray efﬁciency is slightly higher. The average

deviation of the bottom concentration is 6.5%. The cause of

discrepancy may be attributed to the ideal operational condi-

tions concerned in the simulation, such as no weeping, no en-

trainment and perfect construction, which an existing column

may not achieve.

4. Conclusion

The original c

2

−c

c

model (Liu, 2003), which is used to close

the differential mass transfer equation, is further simpliﬁed and

the model constants are ascertained. An improved CFD equa-

tion is employed to predict the velocity ﬁeld. To test the valid-

ity of the improvement, the proposed simpliﬁed CMT model

is applied to two distillation columns. The computed results

are compared with the respective experimental data taken from

the literatures. The comparison with the experimental data for

an industrial scale distillation column reported by Sakata and

Yanagi (1979) reveal that the simpliﬁed models can give better

predictions on the turbulent mass transfer diffusivity than the

original one, while the computed concentrations at the outlet of

each tray and the tray efﬁciency by these two models are in sat-

isfactory agreement. In addition, the comparison is also made

to a pilot-scale distillation column described by Garcia and

Fair (2000), the predicted bottom concentration and the overall

tray efﬁciency under different F-factors of a pilot-scale sieve

tray column are conﬁrmed reasonably with the experimental

data. The proposed simpliﬁed CMT model has demonstrated

1848 Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839–1850

Fig. 13. Predicted E

MV

vs. experimental measurement.

Fig. 14. Predicted concentration vs. experimental measurement (0.429 m

column).

to be a prospective tool to predict the turbulent mass transfer

diffusivity, concentration proﬁle on a tray as well as the tray

efﬁciency of a distillation column.

Notation

a effective vapor–liquid interfacial area, m

2

m

−3

c ﬂuctuating concentration (mass fraction)

c

2

concentration variance

C

t

, C

c1

,

C

c2

, C

c3

turbulence model constants for the concentration

ﬁeld

Fig. 15. Overall tray efﬁciencies under different F-factors (0.429 m column).

C

j

, C

c1

,

C

c2

turbulence model constants for the velocity ﬁeld

C instantaneous concentration (mass fraction)

C time average concentration in liquid phase (mass

fraction)

C

∗

time average concentration in liquid phase in

equilibrium with concentration in gas phase

(mass fraction)

D molecular mass transfer diffusivity, m

2

s

−1

D

G

vapor-phase molecular mass transfer diffusivity,

m

2

s

−1

Z.M. Sun et al. / Chemical Engineering Science 62 (2007) 1839–1850 1849

D

L

liquid-phase molecular mass transfer diffusivity,

m

2

s

−1

D

t

turbulent mass transfer diffusivity, m

2

s

−1

E

MV

Murphree efﬁciency of vapor phase

F

s

F-factor (F

s

= u

s

√

j

G

)

g acceleration due to gravitation, ms

−2

h

f

froth height, m

h

L

clear liquid height, m

h

w

weir height, m

k turbulent kinetic energy, m

2

s

−2

k

G

vapor-phase mass transfer coefﬁcient, ms

−1

k

L

liquid-phase mass transfer coefﬁcient, ms

−1

K

OL

overall liquid phase mass transfer coefﬁcient,

ms

−1

l

w

weir width, m

L

m

Prandtl mixing length, m

m distribution coefﬁcient

p time average pressure, Pa

P

c

c

production term in the c

c

equation

q

L

volumetric ﬂow of liquid ﬂow, m

3

s

−1

R timescale ratio

Re Reynolds number

S

C

source of interphase mass transfer

S

C

time average source of interphase mass transfer

S

Mj

source of interphase momentum transfer

t time, s

u ﬂuctuating velocity, ms

−1

U instantaneous velocity, ms

−1

U time average velocity, ms

−1

U

s

superﬁcial vapor velocity, ms

−1

Greek letters

:

L

liquid volume fraction

o

ij

Kronecker delta

c turbulent dissipation, m

2

s

−3

c

c

dissipation rate of c

2

, s

−1

v

t

turbulent viscosity, m

2

s

−1

j density, kg m

−3

o

c

, o

c

c

,

o

k

, o

c

turbulence model constants for diffusion of c

2

,

c

c

, k, c

2

c

c

dissipation term in the c

c

equation

t time scale, s

t

j

, t

c

timescales of velocity and concentration ﬁelds, s

t

m

mean time scale, s

Subscripts

G gas

in inlet

i, j, k tensor symbols

L liquid

x, y, z x, y, and z coordinates

Acknowledgments

The authors wish to acknowledge the ﬁnancial support by the

National Natural Science Foundation of China (No. 20136010),

and the assistance by the staffs in the State Key Laboratories

of Chemical Engineering (Tianjin University).

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