* Corresponding author. Tel.

: #1-403-220-5755; fax: #1-403-282-

3945.
E-mail address: svrcek@ucalgary.ca (W. Y. Svrcek).
Chemical Engineering Science 55 (2000) 5141}5148
New experimental data and kinetic rate expression
for the Claus reaction
W. D. Monnery, K. A. Hawboldt, A. Pollock, W. Y. Svrcek*
Department of Chemical & Petroleum Engineering, University of Calgary, 2500 University Dr. N.W., Calgary, Alta., Canada T2N 1N4
Received 7 February 2000; accepted 22 May 2000
Abstract
The modi"ed Claus process is the most common method for the conversion to sulphur of the hydrogen sulphide contained in sour
oil and natural gas. An important but relatively unstudied part of the Claus process are the reaction kinetics of the front-end reaction
furnace in which sulphur production takes place, hydrocarbon contaminants are destroyed and reactions occur that prepare the sour
gas for downstream catalytic processing. One of the key reactions that occurs in the front-end furnace is between H
`
S and SO
`
. This
second part of the Claus reactions has been studied under catalytic but not thermal conditions. The purpose of this work was to study
this reaction at actual Claus plant reaction furnace temperatures and residence times. The new kinetic data would then be used to
develop a new reaction rate expression. Experiments were performed in a laboratory scale, isothermal, plug-#ow reactor at
temperatures between 850 and 11503C and at residence times between 0.05 and 1.2 s. Overall conversion of H
`
S and SO
`
were
measured and results are presented in this paper. The newly developed kinetic rate expression is as follows:
r"A
D
exp#
?D
02P
'
`
`
P"`
`'
`
!A
P
exp#
?P
02P
'
`
'
P"``
`
`
,
where A
D
"15,762 ($1200) mol cm` s atm`, E
?D
"49.9 ($0.3) kcal mol, A
P
"506 ($50) mol cm` s atm`` and
E
?P
"44.9 ($0.5) kcal mol. The new rate expression correlates experimental H
`
S and SO
`
conversion data within 12 and 18%,
respectively. In addition, the predicted conversion for the new rate expression extrapolates correctly to equilibrium conversion values
and the Arrhenius parameters predict the heat of reaction to within 0.05%. 2000 Elsevier Science Ltd. All rights reserved.
Keywords: Data; Kinetic rate expression; Claus reaction
1. Introduction
The modi"ed Claus process is the most common
method for the conversion to sulphur of hydrogen sul-
phide contained in sour oil and natural gas. An impor-
tant but relatively unstudied part of the Claus process is
the front-end reaction furnace in which sulphur produc-
tion takes place, hydrocarbon contaminants are de-
stroyed and reactions occur for downstream catalytic
processing. The Modi"ed Claus process consists of
a high-temperature front-end reaction furnace, followed
by catalytic reaction stages. Monnery, Svrcek and Behie
(1993) showed that empirical and equilibrium calcu-
lations used for modelling the furnace give inaccurate
and inconsistent results, indicating the need for the devel-
opment of a reaction kinetic model.
A key reaction that occurs in the front-end reaction
furnace is the Claus reaction, a two-step sequence, in
which H
`
S is partially oxidised and then reacts with SO
`
to form the sulphur product
H
`
S#`
`
O
`
PSO
`
#H
`
O, (1)
2H
`
S#SO
`
P`
`
S
`
#2H
`
O. (2)
In terms of these reactions, the primary purpose of the
reaction furnace is to provide temperature and residence
times such that the exiting ratio of H
`
S : SO
`
, ideally 2 : 1,
maximises catalytic conversion downstream, according
to Eq. (2).
The kinetics of Eq. (2) have been well studied at cata-
lytic reactor conditions, however, Eq. (2) also occurs at
furnace conditions. The ultimate conversion of H
`
S via
Eq. (2) in the furnace can be substantial (over 60% in
a straight through con"guration) and the extent of this
0009-2509/00/$- see front matter 2000 Elsevier Science Ltd. All rights reserved.
PII: S 0 0 0 9 - 2 5 0 9 ( 0 0 ) 0 0 1 4 6 - 9
H
`
S conversion will have a major impact on downstream
processing and ultimately, on overall plant sulphur con-
version or conversely environmental emissions. It is
therefore important to quantify the extent of reaction
(Eq. (2)), at temperature and pressure conditions existing
in the reaction furnace.
Most published studies have focused in on Eq. (1) or
the oxidation of H
`
S at very high temperatures (Levy
& Merryman, 1965; Muller et al., 1979; Bernez-Cambot
et al., 1981; Frenklach et al., 1981; Zachariah & Smith,
1987; Tsuchiya et al., 1996). However, the second part
of the Claus front-end reaction furnace sequence (Eq. (2)),
has received little attention with only one previous study
published in open literature (Tesner, Nemirovskii
& Motyl, 1990). These authors also performed experi-
ments and developed a rate expression. In their work,
experiments were performed at temperatures between
800 and 12003C, #ow rates between 6.5 and 9.6 cm` s,
and H
`
S and SO
`
concentrations were varied between
4 and 20%, the balance being N
`
. It is not clear in their
paper if the reactant #owrates are stated at actual or
standard conditions. If it is assumed that the #owrates
are at actual reaction temperatures and given the reactor
length of 10 cm and diameters of 0.24}0.77cm, the cal-
culated residence time range is 47}720 ms. The extent of
reaction was determined by measuring the sulphur dew
point temperature of the exiting gas and inferring the
composition.
Based on their experimental data, Tesner et al. (1990)
developed a kinetic rate expression. However, in their
study, they neglected the possibility of H
`
S cracking. The
cracking or pyrolysis of H
`
S, described in detail in
Hawboldt, Mounery and Svrcek (1999a), occurs
via the following equilibrium reaction:
H
`
S &
`
S
`
#H
`
. (3)
In fact, the Claus reactions and H
`
S cracking will occur
simultaneously, not independently, at conditions in the
reaction furnace. H
`
S cracking via Eq. (3) is fast enough
to provide substantial amounts of sulphur as shown in
a previous work (Hawboldt et al., 1999a). As such, this
suggests that the results of Tesner et al. (1990) are ques-
tionable and further study of this important reaction was
necessary.
This work is part of an ongoing laboratory and
modelling study of the sulphur plant Claus furnace
to obtain kinetic data and model it with simple global
kinetic rate expressions. The purpose of this part of
the study was to develop accurate kinetic data and
a subsequent rate expression for the second reaction of
the Claus reaction sequence (Eq. (2)). Note that in our
study, H
`
S cracking was properly accounted for by ad-
justing conversion based on our previous work, already
shown to be accurate and consistent (Hawboldt et al.,
1999a).
2. Experimental
2.1. Apparatus
The experimental apparatus (Fig. 1) consists of pres-
surised gas cylinders delivering reactants through a
controlled #ow systemto a #ow reactor housed in a high-
temperature furnace, a quench system and a gas
chromatograph for analysing reactants and products.
The apparatus was designed by Fookes (1996), speci"-
cally for the kinetic study of the gas phase reactions
occurring in the Claus front-end reaction furnace.
Reactant gases are dropped from cylinder pressures to
reactor pressures across regulators. Subsequently, rates
are controlled by Linde FM4660 mass #ow controllers
(MFC) connected to a main console. Mass #ow control-
lers were calibrated prior to experimental work, however
to ensure #owrates were accurately known, an Alexander
Wright wet test meter was also used. Ultimately, #ows
were consistent to within 1.0%. Temperatures were mea-
sured with thermocouples, also accurate to within 1.0%.
Quartz #ow reactors are used in these experiments to
avoid possible metal or ceramic catalytic e!ects. Each
reactor is 5.0 mm in diameter and three di!erent lengths
were used to provide residence times from about 0.5 s to
about 2.0 s, at temperatures between 800 and 13003C,
typical of Claus front-end reaction furnace conditions.
The reactors have a pre-heat length followed by a mixing
chamber and then an isothermal hot zone.
The reactors are coiled for two reasons; to have su$-
cient length to attain the desired range of residence times
in a compact arrangement, and to create secondary #ow,
which reduces axial di!usion or Poiseuille #ow, thereby
enhancing plug #ow (Nauman, 1977; Truesdell & Adler,
1970). The reactor was designed to satisfy the conditions
Cutler, Antal and Jones (1988) set out for the design of
a plug-#ow reactor. Cutler et al. (1988) showed that even
in laminar #ow, the error in derived kinetic data from
assuming plug #ow is typically a few percent up to
a maximum of 11%, if certain dimensional, heat and
mass transfer criteria are met. Indeed, Cutler et al. (1988)
showed that in attaining kinetic data, there is more error
incurred due to systematic error. Furthermore, in order
to verify that the reactor operated in plug #ow, a com-
putational #uid dynamic (CFD) model of the reactor was
developed by British Oxygen Corporation (BOC). The
results of this simulation of the reactor showed that the
#ow regime closely approximates plug-#ow (Hawboldt,
1998). Based on the Cutler criteria and the results of the
CFD simulation, the reactor could be considered to
operate in plug #ow with negligible error.
Product gases from the quartz reactors were quenched
rapidly against water in a double pipe exchanger, typi-
cally down to less than 1003C within 5}10 ms. This was
shown to provide an accurate sample of reactor products
(Hawboldt et al., 1999b). Finally, before product gases
5142 W. D. Monnery et al. / Chemical Engineering Science 55 (2000) 5141}5148
Fig. 1. Apparatus (schematic).
Fig. 2. Experimental measurements of the axial temperature deviation
between reactor and setpoint (#owrate"8 SLPM).
went to the gas chromatograph, they passed through
a separator and "lter to remove solid sulphur.
A key characteristic of this reactor system is that it
operates nearly isothermally which simpli"es data analy-
sis because temperature variations within the reacting
system do not have to be corrected for. Isothermality is
ensured with a rapid pre-heat and conducting experi-
ments under dilute conditions. By keeping reactant con-
centrations lower than 5%, the e!ect of any temperature
changes due to the heat of reaction are minimised, if not
eliminated (Hawboldt, 1998). Fig. 2 shows the experi-
mental temperature pro"le for the 3.05 m reactor as
a plot of the deviation from the furnace set point temper-
ature as a function of length. This "gure clearly shows
that the temperature rises rapidly to within 303C of the
setpoint within the "rst 25 cm of length, after which the
deviation falls rapidly, being within 1.2% at 1.0 m.
2.2. Operating conditions
In our experiments, H
`
S and SO
`
were fed to the
reactor and mixed at furnace temperatures. Experimental
conditions were as follows: inlet H
`
S concentrations of
0.25}3%, inlet SO
`
concentrations of 0.3}4%, residence
times of 50}1200 ms, and temperatures of 850}11503C.
A total of 25 data points were taken over the range of
residence times and temperatures.
3. Results
Fig. 3 shows the experimental H
`
S conversion as
a function of residence time and temperature. This "gure
shows that H
`
S conversion is low at 8503C, ranging from
W. D. Monnery et al. / Chemical Engineering Science 55 (2000) 5141}5148 5143
Fig. 3. Experimental conversions of H
`
S as a function of residence time
and temperature for the second part of the Claus reaction.
Fig. 4. Experimental conversions of SO
`
as a function of residence time
and temperature.
Fig. 5. Equilibrium conversion of H
`
S and SO
`
for the
H
`
S/SO
`
/H
`
/S
`
/N
`
system as a function of temperature.
about 1}5% for residence times ranging from 0.15 to
1.25 s. Conversely, at 11503C, H
`
S conversion is rela-
tively high, ranging from about 40 to 85% over the same
residence time range.
Fig. 4 shows experimental SO
`
conversion as a func-
tion of residence time and temperature. This "gure shows
that SO
`
conversion is also low at 8503C, ranging from
about 1 to 5% for residence times ranging from 0.25 to
1.1 s. At 11503C, SO
`
conversion is again relatively high
ranging from about 25 to 70% at residence times ranging
from 0.1 to 0.63 s. Note, that the H
`
S/SO
`
ratio was kept
near two for most of the experiments, with the exception
of a few used for establishing reaction order.
From the equilibrium conversions shown in Fig. 5, it
can be seen that our data correctly approaches equilib-
rium values at long residence times. Note, that the above
H
`
S conversions are due to both the second Claus reac-
tion and H
`
S cracking/re-association reactions, hence
SO
`
conversions were also measured in order to distin-
guish between the Claus reaction and H
`
S cracking.
4. Modelling methodology
The determination of the new rate expression was
accomplished by developing a mathematical model that
simulated the reactor. This reactor model contained the
proposed kinetic model of the reaction and the para-
meters of the kinetic model were regressed using our
experimental data. Details of the modelling and regres-
sion procedure are provided in Hawboldt (1998).
4.1. Reactor model
The reactor simulation mathematically modelled the
experimental apparatus from the inlet through to the
5144 W. D. Monnery et al. / Chemical Engineering Science 55 (2000) 5141}5148
quench, solving a set of di!erential equations to deter-
mine the reactor product distribution. The key assump-
tions in the development of the model are: plug #ow in
reactor, steady-state operation, and ideal gas behaviour.
The validity of the plug #ow assumption was previously
discussed. Since the apparatus operates at high temper-
atures and close to atmospheric pressure, the assumption
of ideal gas behaviour is also valid with compressibility
factors greater than 0.99.
The set of di!erential is comprised of the plug #ow
reactor design (Eq. (4)), the reaction rate equation (Eq.
(5)) in terms of reacting species partial pressures and an
equation for the reactor pressure drop. The speci"c rate
constant is represented by the Arrhenius Law (Eq. (6)).
dF
d<
"r
H
, (4)
r"kHPK
H
, (5)
k"Ae#? 02. (6)
In addition, an equation of the reactor axial temperature
pro"le was included, which was established using experi-
mental data obtained from a temperature calibration
reactor (Hawboldt, 1998). Viscosities of the pure compo-
nents were calculated using Chung's method and the
Wilke mixing rules were used for the prediction of gas
mixture viscosities (Reid et al., 1987). The set of alge-
braic and di!erential equations were solved using the
adaptive step-size Runge}Kutta method taken from
Press, Vetterling, Teukolsy and Flannery (1992).
4.2. Optimisation method
Powell's method, detailed in Himmelblau (1982), was
used to minimise the objective function:
OF"(x
NH
!x
KH
), (7)
where x
NG
is the predicted exiting gas conversion and
x
KG
is the experimental (measured) gas conversion. The
optimisation method uses the reactor model to calculate
the exiting reactor conversions, which are compared
to the experimental conversions. The conversion is a
function of pressure, temperature, residence time, and
reaction rate. The temperature, pressure, and resi-
dence time were set at the beginning of each experiment
and the independent parameters used to minimise the
objective function were the Arrhenius constant (A) and
activation energy (E
?
).
5. Model results
The second part of the Claus reaction is a reversible
reaction and therefore takes the following form:
r"k
D
PK
'` `
PL
`'`
!k
P
PM
'`'
PN
``
. (8)
5.1. Reaction order
Prior to parameter estimation, the orders with respect
to H
`
S and SO
`
(m and n) in Eq. (8) were determined.
Tesner et al. (1990) performed a series of experiments and
determined that m"1.0 and n"0.5. In our study, the
classical methodology of excess reactants was used with
two sets of experiments performed, one set where SO
`
was in large excess and the second where H
`
S was in
large excess. For experiments where SO
`
was in large
excess, the resulting form of the reaction rate equation is
as follows:
dP
'` `
dt
"k
$
PK
'` `
C, (9)
where C represents the constant partial pressure of SO
`
.
Experiments were run at a temperature of 10503C and
150 ms. At these conditions, results of equilibrium calcu-
lations indicate that the reverse reaction (re-association
of H
`
O with S
`
) is not favoured and may be ignored. To
determine the order with respect to H
`
S, di!erent values
of m were assumed and the inlet versus exit concentration
of H
`
S plotted with the linearity of the slope of the plot
indicating the validity of the assumption. The same
method was followed for the determination of n at the
same temperature and residence time, with H
`
S concen-
tration being the constant excess. The resulting values of
m and n were found to be 1.0 and 0.5, respectively.
Due to the fact that the re-association of H
`
O and
S
`
is not favoured at furnace conditions and the di$culty
of performing experiments with these two species (due to
apparatus and analysis limitations), experiments were
not conducted and stoichiometric values with respect to
order were assumed, as per Tesner et al. (1990).
5.2. Initial parameter estimation
Initial estimates of the activation energy and Arrhenius
factor for the forward reaction were made from the slope
and intercept of an Arrhenius plot of Eq. (9), shown in
Fig. 6. The reverse reaction rate parameters were cal-
culated in the reactor simulation in terms of the equilib-
rium constant.
5.3. Parameter optimisation results
The conversion of SO
`
and H
`
S were both used to
optimise the reaction rate parameters. Because H
`
S
cracking also occurs at the studied experimental condi-
tions, the H
`
S cracking/re-association kinetic reaction
rate model was included as part of the parameter opti-
misation. The model from Hawboldt, Monnery and
Svrcek (1999a) was used. Using the previously determined
orders with respect to reactants, the following reaction
W. D. Monnery et al. / Chemical Engineering Science 55 (2000) 5141}5148 5145
Fig. 6. Arrhenius plot for second part of the Claus reaction.
Fig. 7. Comparison of model predictions and new experimental data of
H
`
S conversion for the second part of the Claus reaction (symbols same
as Fig. 4).
Fig. 8. Comparison of model predictions and new experimental data
for SO
`
conversion.
rate expression was determined:
r"15,700 e"""02P
'``
P"`
`'`
!500 e"""02P
'`'
P"``
``
.
(10)
Figs. 7 and 8 compare model predictions and experi-
mental data for H
`
S and SO
`
conversions as a function
of temperature and residence time. The average absolute
error (AAE) between predicted and measured H
`
S and
SO
`
conversions are 12 and 18%, respectively, while the
average error (AE) or bias values are 4 and !4%.
5.4. Comparison to previously published work
The new experimental H
`
S conversion data and pre-
dicted values from our new rate expression were com-
pared to values generated from the rate expression of
Tesner et al. (1990). The details are given in Hawboldt
(1998) and the comparison of results are shown in Fig. 9.
As seen in Fig. 9, the Claus H
`
S conversion predicted by
Tesner et al. (1990) at 8503C is several times greater than
our experimental data and model predictions. At 11503C,
the model of Tesner et al. (1990) predicts lower Claus
H
`
S conversions which range from about 15% below at
0.1 s residence time, decreasing to only about 2% below
at 1.0 s residence time, when compared to the new kinetic
rate expression predictions.
As stated previously, Tesner et al. (1990) measured the
sulphur dewpoint of the e%uent gas and inferred the
sulphur composition from this. The problem with this
measurement is that sulphur from H
`
S cracking/re-asso-
ciation cannot be distinguished from the sulphur gener-
ated by the second part of the Claus reaction. As an
example, for our reactant concentrations when both reac-
tions are considered simultaneously and as residence
time ranges from 0.1 to 0.9 s, sulphur from cracking can
range from 8 up to 20% of the total at 8503C and from
30% down to !5% at 11503C.
Fig. 9 also shows H
`
S simulation conversion predic-
tions based on considering both reactions simultaneously.
These results show that at 8503C, H
`
S conversion from
5146 W. D. Monnery et al. / Chemical Engineering Science 55 (2000) 5141}5148
Fig. 9. Model predictions of new and previously published rate expres-
sions for H
`
S conversion vs. new experimental data.
cracking increases from 12 up to 30% of the total at
residence times from 0.1 to 0.9 s. These results also show
that at 11503C, H
`
S conversion from cracking decreases
from 37 down to 3% of the total at residence times from
0.1 to 0.9 s. As such, the error due to ignoring cracking is
not enough to account for the di!erence between the H
`
S
conversion results at 8503C shown in Fig. 9. At 11503C,
the H
`
S conversions from Tesner et al. (1990) are lower
than our values, while ignoring cracking should make
them higher.
In our work, we also measured SO
`
conversions and
these values are consistent with our H
`
S conversions,
closing the material balance within an average of 25%
after adjusting for H
`
S cracking/re-association. As such,
our data are consistent and we suggest that the di!er-
ences in results between our work and Tesner et al. (1990)
are due to a combination of composition measurement
method and ignoring H
`
S cracking.
6. Conclusions
The kinetics of the second part of the Claus reaction,
the reaction between H
`
S and SO
`
, was studied at Claus
reaction furnace conditions and new consistent experi-
mental data is presented for H
`
S and SO
`
conversions.
The material balance based on measuring both H
`
S and
SO
`
and adjusting for H
`
S cracking/re-association
shows our data to be consistent within an average closure
of 25% over a residence time range from 0.1 to 0.9 s.
There has only been one other publication for this
reaction under thermal (as opposed to catalytic) condi-
tions. Conversion data for H
`
S generated from the pre-
viously published rate expression is several times higher
than our new data at 8503C while agreement is within
15% at 11503C.
From the new experimental data, a new reaction rate
expression for the second part of the Claus reaction was
determined, as follows:
r"A
D
exp#?D02P
'``
P"`
`'`
!A
P
exp#?P 02P
'`'
P"``
``
where A
D
is 15,700 ($1200) mol cm` s atm`,
E
?D
is 49.9 ($0.3) kcal mol, A
P
is 500 ($50) mol
cm` s atm`` and E
?P
is 44.9 ($0.5) kcal mol.
The model predictions agree well with both the H
`
S and
SO
`
experimental conversions with AAEs of 12 and
18%, respectively. In addition, based on data from Chase
et al. (1985), results from the rate expression properly
extrapolate to equilibrium and the di!erence in the for-
ward and reverse activation energies match the heat of
reaction to within 0.05%.
Combining the new rate expression and our previous
one for H
`
S cracking/re-association, we have been able
to show for the "rst time how H
`
S and sulphur conver-
sion from the second Claus reaction compare to cracking
at furnace conditions. The simulation results show that
although H
`
S and sulphur conversion from cracking can
be substantial, conversions from cracking are always
considerably greater.
Notation
A Arrhenius constant
C species concentration, mol m`
D diameter, cm
E
?
activation energy, kcal mol
F reactor #ow rate
k reaction rate constant
K equilibrium constant
m, n, o, p reaction order
P pressure, atm
R gas constant, kcal mol K
r reaction rate, mole m` s
temperature, 3C or K
t time, s
< reactor volume, m`
z axial position, m
Subscripts
I species
j species
W. D. Monnery et al. / Chemical Engineering Science 55 (2000) 5141}5148 5147
Superscripts
m, n reactant orders
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