Chin. J. Chem. Eng.

, 15(3) 326332 (2007)

Kinetic Model and Simulation Analysis for Toluene

Disproportionation and C9-Aromatics Transalkylation*
XU Ouguan()a,**, SU Hongye()a, JI Jianbing()b, JIN Xiaoming()a
and CHU Jian()a
a

National Key Laboratory of Industrial Control Technology, Institute of Advanced Process Control, Zhejiang University, Hangzhou 310027, China
b
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032,
China
Abstract A new kinetic model for commercial unit of toluene disproportionation and C9-armatiocs transalkylation
is developed based on the reported reaction scheme. A time based catalyst deactivation function taking weight
hourly space velocity (WHSV) into account is incorporated into the model, which reasonably accounts for the loss
in activity because of coke deposition on the surface of catalyst during long-term operation. The kinetic parameters
are benchmarked with several sets of balanced plant data and estimated by the differential variable metric optimization method. Sets of plant data at different operating conditions are applied to make sure validation of the model
and the results show a good agreement between the model predictions and plant observations. The simulation
analysis of key variables such as temperature and WHSV affecting process performance is discussed in detail, giving the guidance to select suitable operating conditions.
Keywords toluene disproportionation and C9-armatiocs transalkylation, kinetic model, catalyst deactivation function, parameter estimation, simulation analysis

INTRODUCTION
As is well known, benzene (B) is a key raw material for many intermediates of petrochemicals , and
xylenes (X) are important starting materials for the
production of synthetic fibers, plasticizers, and resin.
The convenient ways to get more valuable benzene
and xylenes from surplus toluene (C7) and trimethylbenzenes (C9) consists in the processes such as toluene disproportionation[1], toluene alkylation with
methanol[2] or toluene disproportionation and transalkylation with trimethylbenzenes[3]. The rapidly growing demand for benzene and xylenes urges development of all mentioned processes above.
Reaction kinetics study has shown to be a crucial
research subject for process development which provides valuable data for reactor design, process optimization, process control, and cycle length prediction.
The advantage of utilizing rigorous kinetic models as
compared to empirical approaches is related to the fact
that the prediction accuracy of rigorous models can be
significantly superior over a wide operating range,
hence researchers are in pursuit of kinetic model of
process industries. As to toluene disproportionation
(TDP), many kinetic models have been proposed over
several zeolites[47], but few models appeared for
toluene disproportionation and transalkylation with
trimethylbenzenes[8,9] although their reaction scheme
and mechanism were investigated widely[3,10,11].
Catalysis by zeolites always accompanies coke deposition causing deactivation problem during long-term
operation[12], and two major mechanism of coke
deposition had been proposed for the catalyst fouling:
pore plugging and site coverage which reduced diffu-

sivity of reactants or available acid site number respectively[7]. As far as catalyst decay is concerned,
only a few works[8,1315] can be found in the reported literatures in spite of commercial use of zeolites as catalysts for TDP and aromatics transalkylation to produce benzene and xylenes.
Zeolite catalyst is inevitably deposited by coke
with extending operation period, and the coke formation in the reactions is responsible for the loss of catalyst activity and must be incorporated into kinetic
models. The purpose of this study is to develop a
practical kinetic model for industrial application taking catalyst deactivation into account under representative industrial operation regimes, namely at high
reaction pressure and wide conversion range. Sensitivity of process variables is analyzed based on the developed model. The kinetic scheme employed in this
modeling work is largely based on previously published studies.
2

KINETIC MODEL DEVELOPMENT

The reaction scheme used here is mainly based
on Ref.[9] in addition to the side reaction concerning
C10-aromatics (C10A). The side reaction is considered
in the present work as the importance of C10A to the
react system, while it was neglected in others because
of relatively low concentration of C10A. Although a
certain quantity of C10A is in favor of preventing
transformation of C9-aromatics to C10A, more quantity
of C10A is forbidden in the system in terms of its great
effect on catalyst deactivation. The reaction scheme is
shown as follows.

Received 2006-06-15, accepted 2007-01-10.

* Supported by the National Creative Research Groups Science Foundation of China (No.60421002) and priority supported financially by the New Century 151 Talent Project of Zhejiang Province.
** To whom correspondence should be addressed. E-mail: ogxu@iipc.zju.edu.cn

Kinetic Model and Simulation Analysis for Toluene Disproportionation and C9-Aromatics Transalkylation

Main reactions:

(1)

(2)

tivation function was not taken into account. In this

paper, the catalyst decaying function is incorporated
into the kinetic model and the net rate equations are
expressed as follows. A more detailed description of
kinetic modeling approach used in this work can be
found in the reported paper[9].
Toluene disproportionation (reversible):
2
a a
(9)
r1 = k1 aTol
B X
K1

2
a a
(10)
r2 = k2 aTol
B EB
K2

Transalkylation of toluene with trimethylebenzenes (reversible):

a a
r3 = k3 aTol aTMB X X
K3

(3)

a a
r4 = k4 aTol aTMB EB EB
K4

Dealkylation (irreversible):
r5 = k5 aMEB

(4)
Side reactions:

ble):

(5)

(6)

Isomerization reactions of xylenes:

(13)

(17)

rPB = r6

(18)

rMEB = r5

(19)

rTMB = r3 + r4 + r7

(20)

rEB = 0.5r2 + 2r4

(21)

rC10 A = 0.5r7

A kinetic model for toluene disproportionation

and C9-aromatics transalkylation has been developed
by Liu[8] and Xu et al.[9], but unfortunately the deac-

(12)

aX aC10 A
2

(15)
r7 = k7 aTMB

K7

Hence the net rate equations of the key compositions such as benzene (B), toluene (Tol), propylbenze
(PB), methylethylbenzene (MEB), trimethylbenzenes
(TMB), ethylbenzene (EB), xylenes (X), and C10A are
given by
rB = 0.5r1 + 0.5r2 + r6
(16)

rX = 0.5r1 + 2r3 + 0.5r7

(8)

(11)

r6 = k6 aPB
(14)
Trimethylebenzenes diproportionation (reversi-

rTol = r1 + r2 + r3 + r4 r5

(7)

327

(22)
(23)

where r is reaction rate; a is mass fraction, %; is

catalyst deactivation function assumed to be uniform
for all reactions; k is reaction rate constant; and K is
chemical equilibrium constant.
Catalysts for hydrocarbons catalysis are inevitably deactivated by the coke deposition. In fact catalyst
decay has been widely discussed in many processes
such as catalytic cracking and catalytic reforming. A
time-based model was proposed by Jacob et al.[16]
accounting for catalyst fouling in residue oil catalytic
cracking. Taskar and Riggs[17] applied another model
related to the amount of coke deposited on the surface
Chin. J. Ch. E. 15(3) 326 (2007)

Chin. J. Ch. E. (Vol. 15, No.3)

328

of catalyst to characterize deactivation as van Trimpont et al.[18] did during naphtha reforming, and the
reactant converted decay model was successfully
used for xylene transformation in a riser simulator[19].
In this work, a time-based empirical catalyst deactivation function is proposed taking hydrogen partial
pressure and weight hourly space velocity into account
as follows:

= exp( t ) Ph WHSV
(24)
where is catalyst deactivation constant; t is on
stream time, d; Ph is hydrogen pressure, kPa; is
pressure exponent; WHSV is weight hourly space ve
locity, h 1; and is space velocity exponent.
As to hydrogen partial pressure, it can be obtained:
Ph =

(m
1 + (m

H 2 / HC

) P
)Y
t

whre mH 2

HC
1

(25)

is molar ratio of hydrogen-to-hydrocarbons,

dl

The temperature dependence of the rate constant,

k, is described by the Arrhenius equation as
E
ki = k0i exp ai ,
(26)
( i = 17)
RT
where k0 represents frequency factor; Ea represents

activation energy, kJmol 1; R represents gas constant,

1
1
8.314Jmol K ; and T is reaction temperature, K.
And for chemical equilibrium constant K,
M M
K1 = K ep1 B 2 X
(27)
M Tol

K 2 = K ep2

M B M EB
2
M Tol

(28)

M X2
M Tol M TMB

(29)

2
M EB
K 4 = K ep4
M Tol M TMB

(30)

K3 = K ep3

K 7 = K ep7

M X2 M C10 A

(31)
2
M TMB

where M denotes molecular weight, gmol 1; Kep denotes thermodynamic constant, and is determined by
G
K epi = exp i ,
(32)
( i = 14,7)
RT

where G is Gibbs free energy, kJmol 1.

As to PX isomerization, the concentration of isomers [PX (p-xylene), MX (m-xylene), OX (o-xylene)]
can be determined by the following:
y
K ep5 = OX
(33)
yMX
y
K ep6 = PX
(34)
yMX
June, 2007

aPX = yPX aX

(36)

aOX = yOX aX

(37)

aMX = yMX aX

(38)

where y is mole fraction, %.

The axial fixed-bed reactor with diameter of
2.18m and length of 14.53m and the catalyst of
HAT-096 invented by Shanghai Research Institute of
Petrochemical Technology are involved in the paper.
The reactor model can be described by the global material balance equations as follows; the details about
the axial fixed-bed reactor and the reactor model
derivation can be seen in Xu et al.[9].
da j

molmol ; Pt is total pressure at reactor inlet, kPa;

and YH 2 is purity of cycle hydrogen based on molar, %.

(35)

then

H2

H 2 / HC

yPX + yOX + yMX = 1

Rb2
da j

, a j (0) = a j 0
WHSV Vc L c dt

(39)

where Rb is radius of catalyst bed, m; l is dimensionless length of bed; L is length of catalyst bed, m;
Vc is catalyst volume, m3; is feedstock density,

kgm 3; c is catalyst density in the bed, kgm 3. Eq.(39)

are solved by numerical algorithm of fourth-fifth order
Runge-Kutta.
Because of the huge pressure drop in the axial
fixed bed, the Ergun equation[20] is added with these
equations

(1 ) 2
(1 )
dP
G + 1.50103 3
G
= 1.75105 3
dz
g d p
g d p

(40)
where is bed void fraction; is viscosity of gas
passing through the bed, Pas; g is density of gaseous

mixture through the reactor, kgm 3; dp diameter of

catalyst particle, m; G is superficial mass velocity of

gases, kgm 2s 1.
3 MODEL PARAMETERS ESTIMATION
3.1 Catalyst deactivation parameters estimation
In the commercial operation of catalytic reactors,
the effects of catalyst inactivation are often encountered by increasing the catalyst temperature with time
on stream in order to achieve a constant conversion of
reactant to products[21]. Hence the loss of catalyst
activity is compensated by the raised reaction temperature during long-term operation. In this case, Sz
pe and Levenspie[22] derived an important condition
for the extremal policy as follows:

d (k )

=0
(41)
dt
which means that the effective rate constant should be
kept unchanged during the entire process.
As mentioned earlier, rate constants obey Arrhenius law and Eq.(41) can be rewritten as

E
k0 exp a
RT

= C

(42)

Kinetic Model and Simulation Analysis for Toluene Disproportionation and C9-Aromatics Transalkylation
Table 1

Operating conditions and feedstock composition

WHSV,
h1

H2 purity,
%

7.64

1.11

84.75

7.56

1.12

84.53

3.13

7.58

1.17

84.40

3.13

6.92

1.24

83.74

3.13

7.66

1.18

82.51

Date

Time on stream,
d

Reaction temperature,

Reaction pressure,
MPa

H2/HC,

molmol 1

20050401

69

347.56

3.12

20050404

72

348.56

3.12

20050412

80

349.67

20050418

88

351.61

20050430

98

352.07

Date

329

Components in feedstock (w, %)

B

Tol

PB

MEB

TMB

EB

PX

MX

OX

C10A

Non-aromatics

20050401

0.01

58.28

1.98

12.78

22.77

0.03

0.06

0.15

0.92

2.65

0.37

20050404

0.00

58.71

2.18

13.33

21.87

0.01

0.01

0.03

0.33

3.12

0.41

20050412

0.03

58.80

2.05

13.33

22.45

0.00

0.01

0.01

0.20

2.58

0.54

20050418

0.01

59.64

1.90

12.73

22.57

0.00

0.01

0.01

0.26

2.49

0.38

20050430

0.00

60.12

1.84

12.87

22.35

0.01

0.01

0.02

0.25

2.50

0.03

The deactivation function is assumed to be invariable in a certain day. This is absolutely reasonable
because of the catalysts stable performance during
long-term operation. The function is supposed to be
1 at the conditions of t = 0 and T0 = 614.53K , then
E
(43)
k0 exp a = C
RT0
Substituting Eq.(24) into Eq.(42) and combining
Eq.(43), then rearranging, leads to the following
relationship
1 1
(44)

T0 T
Parameters can be estimated by the least square
method with large number of data from commercial
unit. In this case, the deactivation function becomes
t + ln Ph + ln WHSV =

Ea
R

= exp(0.0006t ) Ph0.0022 WHSV 1.3781

(45)

In fact hydrogen prevents catalyst from coke

deposition in the commercial unit, but the hydrogen
pressure seems to have no effect on catalyst deactivation from the top equation. While the estimation of
pressure exponent above is reasonable, because the
hydrogen pressure is kept stable by and large during
operation and its hard to consider its function in the
empirical correlation. So the deactivation function
could be

= exp(0.0006t ) WHSV
3.2

1.3781

(46)

Kinetic parameters estimation

To decrease the difficulty of parameter estimation,
activation energies (Ea) are taken from the reported
paper[8,9] and only 7 frequency factors (k0) need to be
estimated. Nine sets of assay data first reconciled by
material balance from a commercial unit in Sinopec
Zhenhai Refining & Chemical Company Limited at
different operating conditions are applied to determine

k0 and parts of them are shown in Table 1. The frequency factors are optimized by the differential variable metric optimization method and the estimated
results are listed in Table 2. The detail procedures
about parameter estimation can be found in Xu et al.[9].
Table 2

Kinetic parameters of the model

Reaction

ki, s1

k0i, s1

Eai, kJmol1

326.222

9.1061010
13

102

36.221

9.53410

554.664

5.7121010

150

22.799

6.0011013

150

227.994

6.1261010

101.8

381.221

3.2631010

95.8

5.369

3.213109

106

96.77

4 MODELING RESULTS
4.1 Model validation
In order to demonstrate the efficiency of the developed model, two important performance indexes
are introduced, namely deviation (E) and average absolute error (Eaae) as below
E = a j a j
(47)
11

Eaae = a j a j

(48)

j =1

where a j and a j denote the concentration of component j and corresponding model output respectively.
The model is confirmed by simulation at different
operating conditions with the estimated parameters, and
the predictions are consonant with plant observations
greatly. The deviations vary from 1.79% to 1.24%
(by mass), while those from the model[9] developed
previously vary from 1.09% to 2.51% (by mass),
which convinces the better fitness of the proposed
Chin. J. Ch. E. 15(3) 326 (2007)

Chin. J. Ch. E. (Vol. 15, No.3)

330

model. The advantages of the model considering

catalyst fouling can also be seen from average absolute errors. Details are shown in Table 3.
The simulation result of composition profile
through the reactor is shown in Fig.1. The plot is based
on the operating conditions from date of 20051004 in
Table 3

Table 3. As shown in the plot, toluene disproportionation and C9-aromatics transalkylation result in decrease of feedstock, and at the same time lead to the
increase in products such as benzene and xylenes,
which agrees with the tendency observed in the commercial unit quite well.

Comparison of model prediction and plant observation

Date

Time on stream,
d

Reaction temperature,

Reaction pressure,
MPa

H2/HC,
molmol1

WHSV,
h1

H2 purity,
%

20050122

341.38

3.11

7.90

1.04

88.66

20050701

159

353.80

3.13

8.05

1.15

83.29

20051004

252

357.79

3.14

7.10

1.29

81.56

Date

Components in feedstock (w, %)

B

Tol

PB

MEB

TMB

EB

PX

MX

OX

C10A

Non-aromatics

20050122

0.00

65.81

1.57

11.64

19.02

0.00

0.01

0.01

0.28

1.64

0.01

20050701

0.00

59.76

1.89

12.71

22.10

0.01

0.01

0.02

0.24

3.20

0.03

20051004

0.00

59.74

1.82

12.28

22.23

0.02

0.02

0.01

0.28

3.55

0.04
Pressure
drop, MPa

8.79 1.69 6.53 14.57 6.21 1.61

1.87

Average
absolute
error, %
0.71

11.12 41.41 0.32 4.46

8.48 1.92 6.82 15.22 6.49 1.61

2.14

0.40

0.02

Obser. 10.76 40.15 0.02 4.60

8.72 2.35 6.76 15.50 6.56 2.70

1.90

0.029

20050701 Ref.[9] 9.39 38.53 0.27 4.74

9.73 2.25 7.06 15.75 6.72 3.12

2.45

0.26

This
work

9.76 38.30 0.36 4.60 10.09 2.25 7.03 15.69 6.69 3.13

2.10

0.23

0.032

Obser.

9.36 38.38 0.02 4.52 10.72 2.12 7.20 16.00 6.75 3.00

Components in reactant (w1, %)

Date

Tol

PB MEB TMB EB

20050122 Ref.[9] 10.14 42.66 0.35 5.58

This
work

PX

MX

OX C10A

Non-aromatics

1.92

0.029

9.80 2.38 7.07 15.77 6.73 3.47

2.38

0.52

This
work

9.40 38.13 0.46 5.37 10.86 2.13 6.70 14.96 6.38 3.50

2.11

0.60

0.037

Obser.

8.58 37.53 0.02 4.09 10.86 2.01 7.50 16.75 7.06 3.43

2.15

0.029

20051004 Ref.[9] 9.33 38.28 0.26 4.55

Note: Obser. represents plant observations.

Figure 1

Profile of main component through reactor

Tol; MEB; TMB; EB; MX;
B; PB; PX; OX; C10A; non-aromatics

June, 2007

Kinetic Model and Simulation Analysis for Toluene Disproportionation and C9-Aromatics Transalkylation

4.2

Simulation analysis
The kinetic model is useful for simulation analysis of process variables, giving the guidance to select
suitable operating conditions. The effect of variables
such as on-stream time, reaction temperature, and
weight hourly space velocity on the process performance is investigated below.
The coke deposition on the catalyst surface is noticed during long time operation. Activity of the catalyst
is reduced because of coke formation and the reaction
temperature must be raised to compensate the loss in
activity in order to maintain conversion at a certain level.
As expected, more coke accumulates as time goes on.
Generally speaking, the higher temperature is
favorable to the main reactions for their endothermic
character. As indicated in Fig.2, the same trend of total
conversion and temperature appears, but the conversion goes no further in spite of increase in temperature
because of thermodynamic control reactions. Meanwhile, higher temperature causes more rapid catalyst
fouling; hence, balance between conversion and reaction temperature should be kept during operation.

Figure 2

Effect of reaction temperature on

total conversion

WHSV affecting the reaction severity is relative

to the residence time with catalyst. The higher WHSV
results in the less severity of reaction and more deposition of coke on the catalyst, which means that the
total conservation will be reduced. But fortunately it
will be compensated by increased reaction temperature. The typical relationship between temperature,
deactivation function and WHSV is shown in Fig.3.
As observed, deactivation function is decreased
markedly from 0.98 to 0.73 with WHSV varying from
1.04 to 1.29. At the same time, temperature is increased to 358.03 from 341.38. Gain about 1 is
provided when 1t of feedstock is introduced.

CONCLUSIONS
A rigorous kinetic model taking deactivation
function into account is developed and simulation results show validation of the model that supports reactor design, process optimization and process control.
The simulation analysis of variables to process performance is studied in the paper and the results indicate the importance of maintaining the operating conditions that would achieve a proper balance between
severity and catalyst activity, which directs our selection.

NOMENCLATURE
a
a
dp
E
Ea
G
G
K
Kep
k
k0
L
l
mH 2 HC

mass fraction, %
model output mass fraction, %
diameter of catalyst particle, m
deviation
activation energy, kJmol1
superficial mass velocity of gases, kgm2s1

Gibbs free energy, kJmol 1

chemical equilibrium constant
thermodynamic constant

reaction rate constant, s 1

frequency factor, s1
length of catalyst bed, m
dimensionless length of bed
molar ratio of hydrogen-to-hydrocarbons

Ph
Pt
R
Rb
r
T
t
Vc
WHSV
w
w1
YH 2

hydrogen pressure , kPa

total pressure at reactor inlet , kPa

gas constant, 8.314Jmol 1K 1

radius of catalyst bed, m
reaction rate , h1
reaction temperature, K
on stream time, d
catalyst volume, m3
weight hourly space velocity, h1
eomponents in feedstock, %
components in reactant, %
purity of cycle hydrogen based on molar, %

c
g

mole fraction, %
catalyst deactivation constant, d1
pressure exponent
space velocity exponent
bed void fraction
viscosity of gas passing through the bed, Pas
feedstock density, kgm3
catalyst density in the bed, kgm3
density of gaseous mixture through the reactor, kgm3
catalyst deactivation function

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3
4
Figure 3 Relationship between temperature,
deactivation function and WHSV

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