...:1):..xJ
x exp  2
4
' 2
P, = 1+ A,
PeAPeR
and the eigenvalues A; satisfy the characteristic equation
BiJo(A;) = Atll(A,) (9)
V'(x)(O(x, 0)  I) = hw(O(x, 1)  I)
From this it is straight forward to evaluate eat y= 0 or
at y = I, or to obtain the radial average U.
Define overall heat transfer coefficients V (with re
spect to bed average temperature) and V' (with respect
to bed center temperature) by
V(x)(U(x) I) = hw(O(x, I)I)
and
V(O) = V'(O) = h;
V(x) + V and V'(x) + V'
and as x + 00,
Ahmed and Fahien [26,27] demonstrated the
difficulty of accurately simulating the behavior of an
S02 oxidation reactor using the conventional one
dimensional model with a constant overall heat transfer
coefficient, and evaluating the reaction rate at the
radialaverage temperature. They developed a new
modified onedimensional model by using a problem
specific collocation method to write the radial profiles
of conversion and temperature in terms of centerline,
wall and bed average values. A crosssectional average
reaction rate was used. This model required five ODEs
to be integrated instead of the usual two, but gave
much improved agreement with both experimental data
and the predictions of a twodimensional model.
Extending the earlier work of Pereira Duarte et al.
[18,19], Mascazzini and Barreto [28] provided formulas
for the fluid and solid phase overall heat transfer
coefficients of the onedimensional heterogeneous
model, in which the thermal source term varied axially
as a function of solid temperature. They also claimed
' improved agreement with twodimensional model cal
culations, away from conditions of parametric sensitiv
ity.
In a recent series of publications, Hagan and co
workers [22,2932] have presented a new onedimen
sional fixed bed reactor model, termed the amodel.
The conventional radial average temperature is re
placed by a ' reactionaveraged' temperature T
r
, and the
overall heat transfer coefficient V is a decreasing func
tion of the temperature rise The authors presented
impressive agreement between their onedimensional
model and the full twodimensional model, while the
conventional onedimensional model did not do so well
[31]. The conventional model, however, used V from
Eq. (1) with P= 4, which may not have been the best
choice for the cases studied since Bi was in the range
710. Also, it may be noted that the new amodel was
somewhat more computationally expensive than the
conventional onedimensional model, since an algebraic
equation had to be solved iteratively for a at each axial
point z.
In the present work, it will be shown that an im
proved formula for V in terms of k, and h.; is available,
if the constant Pin Eq. (1) is allowed to vary with Bi.
This results in accurate prediction of V for the whole
range of Bi, in contrast to equations of the form of Eq.
(1), which are accurate only for a limited range of Bi. It
is then interesting to compare the predictions of the
conventional onedimensional model with the improved
formula for V, to those of the more detailed two
dimensional model. This comparison allows the reac
tion engineer to judge whether improved predictive
capabilities of more complicated models are worth the
extra computational effort.
326 A.G. Dixon I Chemical Engineering and Processing 35 (/996) 323331
The variation of V(x) and V'(x) and their approach to
asymptotic values is shown for a typical case in Fig. I.
Ulh.; is within 1% of its asymptotic value at x = 9, i.e.
after 4.5 tube diameters; U'lh.; appears to take a little
longer to reach its limiting value. The approach to the
asymptotic values will depend on the other model
parameters, however the general trend is similar.
The approach of V(x), V'(x) to constant asymptotes
coincides with large enough values of x that only the
first term of the infinite series is needed:
Note that with only one term the exponentials cancel,
removing the dependence on x; also the terms in Pi
cancel, removing the remaining dependence on PeA
The smallest eigenvalue Al depends only on Bi, never
theless it is inconvenient to have to solve Eq. (9) for
each Bi. The evaluation of V' also requires the calcula
tion of Jo(A
1
) , a relation given previously [3,20]. We
seek simpler expressions that do not involve Bessel
functions.
Following Crider and Foss [12] we note that for
small values of Bi, Al is also small and we may use the
small argument approximations
, I ' iii' i I I I I
8 12 16 20
X = (zlR)
(17)
Ai At
Jo(AI ) 1"4+64
and
AI Ai
JI(A\) (18)
Substituting these into Eq. (9) gives
(19)
1  Bi +4
and then using Eq. (15)
V 4 1 1 s;
h
w
= Bi +4 or V = h
w
+4k
r
(20)
as obtained earlier [9,10]. Along similar lines,
V' ( 4)2 1 1 Bi +8 s,
h
w
= Bi+4 or V,= h
w
+82k
r
(21)
for small Bi.
Note that if we use only two terms in Eq. (17) and
one term in Eq. (18), then Ai = 4Bi/(2 + Bi) and we
obtain
I I 1 s;
V = V' =h +2k (22)
w r
which is inaccurate even for fairly small Bi, as has been
remarked by Froment [34]. Hence V = V' only in a
(fairly poor) first approximation.
As Bi increases, Al approaches 2.4048 which is not
large enough to allow a large argument expansion of
Jo(A\). We may proceed formally by allowing h
w
00 so
that 11h
w
0 and write
1 1 s;
+ (23)
V h.; (Ai",,/2)k
r
where Ai"" 5.783186, to obtain a formula similar
to Eq. (20), that can be used as an approximation
for large Bic co. For V', write V'=hwlo(A
I
) = (krl
Rt)BiJo(A
1
) = (krIR
t)
x AIJI(A
I)
and evaluating AIJ\(A\)
yields
1 1 s;
+
V'  h; 1.2483k
r
and comparison of Eqs. (23) and (24) again emphasizes
the difference between V and V', especially as Bi
increases.
The classical development above can yield only
expressions in the form of Eq. (1), for the limits of
Bi and Bi 00. A more flexible approach is needed
that can give an equation for the entire range of Bi.
(15)
(14)
(16)
I
4 o
1.0
0.8
.c
0.6
Ulh
w
:
::>
.J
0.4 U'/h

w
::>

0.2
10(x,y)
_ Bi (I +PI) JO().'lY) [ PeA(PI  I)X]
 BF +Ai PI Jo(A
I)
exp 2
and then
V 1 O(x, 1) Ai
n; 1  (J(x) = 2Bi
V' = 1  O(x, 1) = Jo(A
1
)
s; 1 O(x, 0)
Fig. 1. Comparison of the approach to the asymptotic values of the
overall heat transfer coefficients defined with respect to bed average
temperature (V) and bed center temperature (V'). Parameter values
are PeR = 40 and Hi = 3.
3. Onepoint collocation development
The symmetry of the problem is reflected by the
change of variable u = y
2
giving
A.G. Dixon / Chemical Engineering and Processing 35 (1996) 323331 327
thus
(
(I  U)(Bi/2) + 1) (H') (34)
O(x, u) = 1  (I _ u.)(Bi/2) + 1 exp x
From this, the terms required in the definitions of V
and V' follow easily. For V' we can immediately show
o() = Bi (I _ () at u = 1 (29)
au 2
Applying onepoint collocation at u = U. ' we set
1 u U  U
I
O(U)=()I +0
2
(30)
1 U. 1  UJ
and substitute into Eq. (29) and solve for ()2 in terms of
0. We then collocate the differential Eq. (25) to obtain
d
2
() . d()1 () 1) 0 (31)
dx2  PeA dx  H( )  =
' where
H = 4PeA Bi/2 (32)
PeR(I  u,) Bi/2 + 1/(1  U.)
Without loss of generality, we neglect axial conduction
(PeA. 00) and solve the resulting first order ODE to
get, setting H' = H/peA
which is expected to be accurate in the limit of small Bi.
(39)
(38)
Exact
o BBiI(Bi+4)
tI 6BiI(Bi+3)
Thiswork
2 3 5 10 2 3 5 100
Bi
10
5
2
A1
2
5
3
2
0
0
2 3 5
which has the limit Ai .6 as Bi . 00. An approximate
formula for V' may also be found by returning to Eqs.
(16) and (17) and substituting Eq. (38), giving
V' Bi
4
+24BP +240Bi
2
+ 1152Bi +2304
h
w
= 16(BF +6Bi + 12)2
Fig. 2. Comparison of approximations for the leading eigenvalue .n
1 1 R
t
Bi +3
V =h
w
+3k
r
Bi +4 (37)
This formula reduces to Eq. (I) with P= 4 in the limit
Bi .0, and to Eq. (1) with P= 3 in the limit Bi . 00.
As a corollary to this result, a new approximation to
Ai is obtained
2 Bi +4
Al = 6BI BF +6Bi + 12
(33)
(25)
(26)
(27)
(28)
O. = 1 exp(H'x)
0.0 asx.  00
o. 1 as x . 00
1 02() 4 (02() O()) eo
PeAox
2
+ PeR u au
2
+ au = ox
with
() finite at u = 0
(35)
(36)
V' O(x, I)  1 2
h
w
= O(x, 0)  1= Bi +2
independent of choice of collocation point, so that the
collocation method allows us to recover only the poor
firstorder approximation of Eq. (22) for V'.
To obtain lJ(x), we choose GaussJacobi quadrature
rather than Radau quadrature, as the boundary value
O
2
was not given directly but was approximated by
discretizing the boundary derivative; thus it is not
known to any special degree of accuracy. We obtain the
simple result lJ=
1
, and hence
V O(x, I)  1 I
h
w
= lJ(x)  1 = 1 +(I  u.)(Bi/2)
Choosing U. to be 1/2 or 1/3 gives Eq. (I) with p= 4
and P= 3, respectively [15J. We prefer to follow Stew
art and Serensen [17] and Villadsen and Michelsen [16]
and choose U. = (Bi +6)/(3Bi + 12); substitution into
Eq. (36) gives our main result
4. Comparison of prediction formulas
The first test of the new formulas presented here will
be the calculation of Ai as a function of Bi. Fig. 2
shows the results from the corollary to Eq. (I) and Eq.
(15), Ai = 2PBi/(Bi +P), for the two limiting colloca
tion cases p= 4 and p= 3, and the result of the present
work, Eq. (38). The comparison in Fig. 2 indicates that
all methods are quite accurate for low Bi, in the region
Bi < 1. For Bi > 2 the choice of the p= 4 approxima
tion becomes less satisfactory, as noted before [12,16],
and the formula is highly inaccurate for Bi > 46. Both
the formula p= 3 and the present formula give good
approximations over the entire Bi range. The p= 3
formula makes errors of up to 6.3% for low and
intermediate Hi, and is very accurate for high Bi. As
expected, these results are comparable to those of
Crider and Foss [12], who obtained a maximum error
of 5.7% with P= 3.067 rather than p= 3. Our new
328 A.G. Dixon / Chemical Engineering and Processing 35 (1996) 323331
Table I
given by Eq. (39) indicates that it is caused somewhat
Comparison of prediction formulas for U/h
w
more by the lowargument expansion of JO(A), Eq. (17),
Bi Exact This work Low Bi limit High Bi limit
than by the approximation of AI' Eq. (38). Attempts to
O?!2Bi) [Eq. (37)] 4/(Bi+4) 3/(Bi+3)
include more terms in the expansion of JO(A), however,
gave results that became limited by the AI approxima
0.2 0.9516 0.9517 0.9524 0.9375
tion, and only a marginal improvement was obtained.
1.0 0.7885 0.7895 0.8000 0.7500
The bedcenter temperature may be obtained' from
3.0 0.5332 0.5385 0.5714 0.5000
6.0 0.3499 0.3571 0.4000 0.3333
the bedaverage temperature by the relation
10.0 0.2375 0.2442 0.2857 0.2307
V
20.0 0.1309 0.1353 0.1667 0.1304
(T
c
 T
w
) = V' (T
av
 Tw )
(40)
formula, Eq. (38), has an overall error less than 3.8%,
and is especially good for low and intermediate Bi < 10,
where the maximum error is less than 2.8%. The new
formula makes its worst errors at high Bi, where the
onedimensional model is a poorer representation of the
temperatures in the bed. Eq. (38) is to be preferred for
the prediction of Af since it is very accurate in the low
to intermediate Bi region which is where most fixed bed
processes with strong heat effects will operate, i.e. at
relatively high Re.
Table I presents a comparison of the three formulas
for V/h
w
, corresponding to the three choices of colloca
tion point in the previous section. Results are presented
for a selected set of Bi values, and the conclusions from
these results echo those from Fig. 2. Eq. (1) with P= 4
predicts Vjh
w
accurately for low Bi but is poor for
Bi > 2. Eq. (1) with P= 3 predicts Ulk; accurately for
Bi > 10 but is less good below that value. Our new
result, Eq. (37), provides a simple approximation that is
accurate to within 3.8% over the entire range of Bi.
The collocation method did not yield a good approx
imation of U'lh.; and therefore Eq. (39) was based on
a return to the small argument expansion of Eq. (17). It
is no surprise, therefore, that the prediction results for
U'lb; that appear in Table 2 show accurate values for
low Bi and poorer performance as Bi increases. Eq. (22)
is included to confirm that it gives inaccurate values
over the entire range of BL Eq. (39) of the present work
gives the best agreement with the exact values, which
becomes progressively worse as Bi increases. The inter
mediate Eq. (21) performs reasonably, but is still not as
good as Eq. (39). An analysis of the error in the values
Table 2
Comparison of prediction formulas for U'/h
w
Bi Exact This work Eq. (21) Eq. (22)
[loO,)] [Eq. (39)] [4/(Bi +4)]2 2/(Bi+2)
0.2 0.9071 0.9071 0.9071 0.9091
1.0 0.6429 0.6442 0.6217 0.6667
3.0 0.3466 0.3554 0.3265 0.4000
6.0 0.1957 0.2156 0.1600 0.2500
10.0 0.1218 0.1517 0.0816 0.1667
20.0 0.0620 0.1045 0.0278 0.0909
with V and V' given preferably by Eqs. (37) and (39).
The onepoint collocation method does give a parabolic
radial profile, however direct use of this is equivalent to
using the inaccurate Eq. (35) for V' and is not recom
mended. It may be noted from Tables I and 2 that
there is a definite difference in the values of Ulb; and
U'lii; at the same Bi, thus the distinction between these
two coefficients is one worth making, even for fairly
low values of Bi.
A considerable amount of earlier work has been
based on the use of u. = 1/2 as the collocation point,
including model matching studies [7,8,35]. The success
of this work, despite the inadequacies of Eq. (20) and
the use of the root of P\o.O)(u) as the collocation point,
lies in the fact that the model matching formulas for k,
and h
w
were derived for the limiting case of high Re [7]
and the predictions of k, and h
w
have generally been
combined to obtain V for processes with reasonably
high Re. Since this corresponds to low values of Bi, the
earlier work gave quite acceptable results and the use of
U
I
= (Bi +6)J(3Bi + 12) as the collocation point gave
only marginal improvement, as noted by Dixon [36].
5. Reactor simulation using improved formulas
A rigorous analysis of the one and twodimensional
pseudohomogeneous models with a reaction term
included will show that the lumped parameter V should
depend on the kinetics and heat of reaction. To investi
gate this, the collocation analysis was repeated with a
reaction term present in the energy balance equation.
As is frequently done (see Mears' article [21] for exam
ple) the reaction rate expression was linearized, which
led to the result that the reaction kinetics constants
cancelled out in the final expression for Ulh.; So to a
first approximation the same formula holds for V in
both the reacting and nonreacting cases. The approxi
mation involved in linearizing the reaction rate expres
sion may be questioned, but it is likely to be
appropriate given that the radial profile is represented
by a onepoint collocation approximation (i.e. a
quadratic in the radial coordinate).
Herskowitz and Hagan [31] presented the results of
simulations of vinyl acetate synthesis in a tubular fixed
A.G. Dixon / Chemical Engineering and Processing 35 (1996) 323331 329
(41)
(42)
1.0 0.8
T
w=To=455
.1K
0.4 0.6
X (=zIL)
0.2
... 
 2D
   10 (OLD U)
10 (NEWU)
,
,
,
,   
, ".
, ",
, v
r
,
,
0frT'""T""TrrT'"T"TrrrT"TrT""'T'T"T+
0.0
40
20
30
10
6. Criteria for the neglect of radial temperature
gradients
As mentioned above in the Introduction. Mears [21]
developed a criterion for the neglect of the radial
temperature gradients. A onedimensional energy bal
ance was written at the hotspot, which allowed an
analytical solution for the temperature profile when the
reaction rate was linearized around the wall tempera
ture. Under some reasonable assumptions. the tempera
ture profile became parabolic. and expressions were
developed for the ratio of the crosssectional bedaver
age reaction rate to the reaction rate at the wall temper
ature. By requiring these two to be within 5% of one
another, Mears obtained criteria for the neglect of the
radial gradients, for the two cases of negligible and
significant heat transfer resistance at the wall.
The onepoint collocation method was applied to the
simplified model considered by Mears and a similar
development to that explained above was carried out to
derive a general criterion in terms of the location of the
collocation point. In terms of the notation already used
in this article, the criterion is
E 1 L\HI R ~ R ; [ 4 ]
R T ~ 8k
r
1+Bi < 0.05
For the collocation point at u. = 1/2 which corresponds
to the parabolic radial profile found by Mears' approx
imate method, Mears' result is recovered exactly.
Again, in the present notation the result is
with R; being the reaction rate at the collocation point.
which is identified with the radialaverage reaction rate
R' used in Ref. [21].
Fig. 4. Model predictions of axial profiles of temperature rise at bed
center, for the vinyl acetate synthesis example, for two different
inlet/wall temperatures.
1.0 0.8 0.4 0.6
X (=zIL)
2D
10 (OLD U)
10 (NEWU)
0.2
0.20
Z
0.18
0
0.16
Cii
c::
0.14
~ 0.12
0
U 0.10
W
Z 0.08
W
I
0.06
~
0.04
~
0.02
0.00
0.0
Fig. 3. Model predictions of axial acetylene conversion profiles for
the vinyl acetate synthesis example, for two different inlet/wall tem
peratures.
bed reactor. They used the conditions reported by
Valstar et al. [37], and compared a twodimensional
model, the conventional onedimensional model and
their new amodel. The new onedimensional amodel
was found to agree very well with the acetylene con
version and temperature rise given by the two
dimensional model, but the conventional onedimen
sional model underpredicted both. The overall heat
transfer coefficient used in the conventional model
was given by Eq. (20), although the Biot number was
quite high, 7.22. It is interesting to investigate how
the conventional model would perform with a differ
ent estimate of U.
The calculations of Herskowitz and Hagan [31]
have been repeated using the conventional model, for
the kinetics of Valstar et al. [37]. The kinetic expres
sions and values of the other parameters are given in
Table I of Herskowitz and Hagan [31]. The results of
the present calculations are compared to the twodi
mensional model in Fig. 3 for acetylene conversion.
and in Fig. 4 for the predicted centerline temperature
rise. There is good improvement in the predicted
acetylene conversion using the U value from Eq. (37),
so that the conventional onedimensional model is
close to the twodimensional results. The predicted
centerline temperature rise using Eqs. (39) and (40)
also improves significantly. underpredicting the hot
spot temperature by approximately four degrees. The
amodel overpredicted the temperature rise by about
two degrees [31], so that for this case in terms of
accuracy there is not a lot to choose between the
models . The overprediction of the amodel makes it
the more conservative for design purposes, and the
determination of runaway conditions. at the cost of a
little extra computation.
330 A.G. Dixon / Chemical Engineering and Processing 35 (1996) 323331
Greek letters
P parameter, Eq. (1)
Pi parameter, Eq. (8)
AH heat of reaction, kJ mol 1
A, ith eigenvalue, defined by Eq. (9)
A,oo value of first eigenvalue, as Bi + 00
o dimensionless temperature,
(T To)/(T
w
 To)
0
1
value of 0 at collocation point UI
O
2
value of 0 at U = I
{f radiallyaveraged dimensionless
temperature
For the general Bidependent collocation point
location used in this paper, U
I
= (Bi +6)/(3Bi + 12) and
the result is
E 1 AHI [4Bi + 12 4 ]
8k
r
3Bi + 12+Bi < 0.05 (43)
As Bi becomes small, Eq. (43) reduces to Eq. (42) since
(4Bi + 12)/(3Bi + 12) + I. As Bi becomes larger, this
fraction tends to 4/3. The criterion of Eq. (43) is more
stringent than Mears' criterion for large values of Bi, i.e,
when the resistance to heat transfer is within the bed
rather than at the wall, and a large temperature gradient
through the catalyst bed is to be expected. It is of interest
that the vinyl acetate synthesis example of the previous
section fails by both the old and new criteria, confirming
that the discrepancies seen in Figs. 3 and 4 are reason
able.
7. Conclusions
The new formula
I I n; Bi +3
=+
V h
w
3k
rBi
+4
should be used to combine estimates of k, and b; into
an overall heat transfer coefficient V, in preference to the
previous lumped form given by Eq. (1). The new formula
is accurate for all values of Bi, and involves little or no
extra computation.
Accurate formulas were harder to obtain for
the overall heat transfer coefficient defined with
respect to bed center temperature, V'. It is recommended
that V should be used in the 10 model, calculated from
the formula directly above, and that Eqs. (39) and (40)
should be used to obtain T; for comparison with exper
imental thermowell temperature data, from the values of
T
av
given by the onedimensional model.
A conventional onedimensional model with an
accurate prediction of V was used to simulate a fixed bed
reactor with moderate radial temperature gradients.
With V wellpredicted, the model was nearly as accurate
compared with a twodimensional model as the
of Herskowitz and Hagan [31], and was a little easier to
use.
An extended version of Mears' criterion for the
neglect of radial temperature gradients in a fixed bed
reactor was derived. The extended criterion reduces to
the earlier result for small values of Bi, and is more
stringent for the large values of Bi that usually give rise
to stronger radial temperature gradients.
8. Notation
Bi tube Biot number, hwRt/k
r
c
p
fluid specific heat, kJ kg K I
P\O,O)
P\I,O)
r
R
R
t
R
'
U
V'
o,
o.
x
y
z
activation energy, kJ mol 1
superficial mass flow rate, kg m  2 SI
wall heat transfer coefficient, kJ m2 s
K
'
dimensionless parameter, Eq. (32)
effective axial thermal conductivity, kJ
m " ' SI K
'
effective radial thermal conductivity, kJ
m " ' SI K
'
tube length, m
axial Peelet number for heat transfer,
GCpRtk
a
I
radial Peelet number for heat transfer,
GCpRtk
r

1
Legendre polynomial of first order
Jacobi polynomial of first order
radial coordinate, m
gas constant, kJ mol  I K  I
tube radius, m
reaction rate per unit bed volume, mol
m3 SI
radialaverage temperature, K
inlet temperature, K
centerline temperature, K
wall temperature, K
reactionaveraged temperature of Hagan et
al. [29], K
transformed dimensionless radial
coordinate (y2)
first radial collocation point
overall heat transfer coefficient [Eq. (10)],
kJ m
2
SI K
'
overall heat transfer coefficient [Eq. (11)],
kJ m
2
SI K
'
fluidphase overall heat transfer coefficient,
kJ m
2
SI K
1
solidphase overall. heat transfer coefficient,
kJ m
2
SI K
1
dimensionless axial coordinate, zlL
dimensionless axial coordinate, r/R
axial coordinate, m
A.G. Dixon / Chemical Engineering and Processing 35 (/996) 323331 331
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