Computers and Chemical Engineering 33 (2009) 176180

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Computers and Chemical Engineering
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Automating the AR construction for non-isothermal reactor networks
Wen Zhou, Vasilios I. Manousiouthakis

Chemical and Biomolecular Engineering Department, UCLA, Los Angeles, CA 90095, United States
a r t i c l e i n f o
Article history:
Received 26 November 2007
Received in revised form 14 July 2008
Accepted 18 July 2008
Available online 31 July 2008
Keywords:
Non-isothermal
Reactor network synthesis
IDEAS
Attainable region (AR)
a b s t r a c t
In this work, we show that the IDEAS framework is applicable to synthesis of non-isothermal reactor
networks, where constant heat capacity assumption is valid. We use Shrink-wrap algorithm to quantify
theattainableregion(AR) of non-isothermal reactor networks for therst time. Thealgorithmis applicable
to both constant density uid (CDF) and variable density uid (VDF) reactor networks. One advance of
the algorithm is that it can assess different energy utilization options. The effectiveness of the algorithm
is demonstrated on a case study involving a multiple-reaction scheme.
2008 Published by Elsevier Ltd.
1. Introduction
The non-isothermal attainable region (AR) can be dened as
follows:
Denition 1. The non-isothermal AR is the set of all points in
temperature-composition space that are attainable through reac-
tion, heating/cooling and mixing from a given feed point.
The non-isothermal AR provides a theoretical limit of the reac-
tion systems. With the knowledge of the AR, objectives of reactor
network synthesis (RNS) aiming at efcient usage of raw materials
and resources, such as maximum yield and maximum selectivity,
can be quantied. This quantication ability can then be used in
process design, and in modication or retrotting of the existing
process by evaluating how far the achieved state is from the opti-
mum. Such applications were demonstrated for the counterpart
isothermal AR construction in Zhou and Manousiouthakis (2007b),
where fundamental tradeoffs between desirable and undesirable
product generation can be exactly quantied, thus environmen-
tally friendly reactor network design was carried out to fulll the
purpose of pollution prevention or minimal byproduct generation.
Although synthesis of isothermal reactor networks has been
studied extensively in the past half a century (please refer to
Manousiouthakis, Justanieah, & Taylor, 2004 for a detailed review),
the efforts of extending the methodologies (i.e. superstructure
and geometric targeting) to its counterpart, non-isothermal reac-

Corresponding author. Tel.: +1 310 206 0300; fax: +1 310 206 4107.
E-mail address: vasilios@ucla.edu (V.I. Manousiouthakis).
tor networks, have met difculties. The difculty relies mainly
on the introduction of energy utilization. Energy utilization
options may include (1) adiabatic reactors only, denoted as adi-
abatic, (2) pre-network heating/cooling and adiabatic reactors,
denoted as preheating, (3) comprehensive inter- and intra-reactor
heating/cooling, denoted as non-isothermal. Limitations of exten-
sions of isothermal superstructures by including inter-reactor
heaters/coolers (Achenie & Biegler, 1990; Balakrishna & Biegler,
1992; Chitra & Govind, 1985; Kokossis & Floudas, 1994; Marcoulaki
& Kokossis, 1999) has been discussed in detail by Mehta and
Kokossis (2000), who introduced a so-called prole-based syn-
thesis. This approach utilizes a two-stage procedure: temperature
prole that maximizes the performance is rst searched, then the
reactor network to produce the selected prole is developed. Con-
ventional geometric targeting approach for construction of the AR
has been extended to non-isothermal reactor networks success-
fully for exothermic single-reaction schemes (Glasser, Hildebrandt,
& Glasser, 1992; Hopley, Glasser, & Hildebrandt, 1996; Kauchali,
Hausberger, Hildebrandt, Glasser, & Biegler, 2004). They were able
to construct the AR in two-dimensional (conversion, temperature)
and three-dimensional (conversion, temperature, residence time)
spaces. Extension of their work to higher dimensional space, when
multiple-reactionschemes areconsidered, areoverwhelminglydif-
cult and no successful studies have been reported. Aside from
this, another problem troubling the geometric targeting is that the
candidate AR proposed by the approach only obeys necessary con-
ditions, thus it is not guaranteed to be the true AR.
Application of IDEAS to isothermal RNS has presented its
potential ability for solving this problem (Burri, Wilson, &
Manousiouthakis, 2002; Manousiouthakis et al., 2004). It should
0098-1354/$ see front matter 2008 Published by Elsevier Ltd.
doi:10.1016/j.compchemeng.2008.07.011
W. Zhou, V.I. Manousiouthakis / Computers and Chemical Engineering 33 (2009) 176180 177
Nomenclature
C
i
ith components molar concentration
C
0
i
ith components initial molar concentration enter-
ing a reactor network
C
in
i
ith components inlet molar concentration for a unit
C
out
i
ith components outlet molar concentration for a
unit
k reaction rate constants
N inputoutput information map representing a pro-
cess model
r
j
jth reaction rate
R
i
ith components generation rate
T temperature
T
0
initial temperature entering a reactor network
T
in
inlet temperature for a unit
T
out
outlet temperature for a unit
u input vector of an information map
y output vector of an information map
be noticed that Shrink-wrap algorithm is developed based on the
analysis of IDEASformulation, thus thesatisfactionof conditions for
applying IDEAS has to be proved before extending the algorithmto
any other reactor networks, and that the applicability of the IDEAS
framework does not guarantee the applicability of the Shrink-wrap
algorithm(Zhou &Manousiouthakis, 2007a). In this work, we show
that IDEAS is applicable to non-isothermal reactors under constant
heat capacity conditions. Furthermore, after introduction of a new
design parameter, Shrink-wrap algorithms are proposed for the AR
construction problem of non-isothermal reactor networks featur-
ing different energy utilization options (i.e. the adiabatic AR, the
pre-heating AR and the non-isothermal AR).
2. Applicability of IDEAS to unit models within
non-isothermal reactor networks
In this work, heat capacity per mass is assumed to be constant.
The simplication is valid in many situations, such as when reac-
tants/products arediluteintheowmixtureor temperaturechange
is not signicant. It must be pointed out that non-isothermal reac-
tor networks withandwithout the constant densityassumptionare
addressed separately within the IDEAS framework, by expressing
the unit operations (e.g. CSTR and PFR) in different sets of variables
(i.e. volumetric owrate/concentration and mass owrate/mass
fraction, respectively) (Zhou & Manousiouthakis, 2007a). Analysis
andcasestudyaregivenfor constant densityuid(CDF) reactor net-
works in the main body of the paper. Analysis for variable density
uid (VDF) reactor networks is analogous starting from the mass
models proposed in Zhou and Manousiouthakis (2007a).
Within a non-isothermal reactor network, the operations
allowed are CSTR, PFR, mixing, splitting and heating/cooling which
can happen along reactors and before reactors.
2.1. Constant density uid models
Let a reaction system involving n components and m reactions
be described by:
n

i=1

ij
A
i
= 0 j = 1, . . . , m (1)
where A
i
is the ith component, and
ij
is the stoichiometric coef-
cient of the ith component in the jth reaction, which is positive for
products and negative for reactants. Let r
j
represent the jth reaction
rate, which is a function of composition, temperature and pressure
according to given kinetics. Let R
i
be the generation rate for each
species A
i
, then
R
i
=
m

j=1

ij
r
j
i = 1, . . . , n
Let F be the volumetric owrate in and out of the reactor (m
3
/s);
C
in
k
(C
out
k
) the molar concentrations of k th component at the reac-
tor inlet (outlet), respectively (kmol/m
3
); T
in
(T
out
) the temperature
at the reactor inlet (outlet), respectively (K); V the reactor volume
(m
3
); the reactor residence time (s); and an integer ag to iden-
tify the reactor type (i.e. = 0 for PFR, = 1 for CSTR), then under
the constant density and heat capacity assumptions, the reactor
model can be written as follows:

dC
k
d
= R
k
(T, {C
j
}
n
j=1
) k = 1, . . . , n
C
k
|
=0
= C
in
k
C
k
|
=
= C
out
k
k = 1, . . . , n
dT
d
=
1
C
p

q
r
+
m

j=1
(H
j
r
j
)

T|
=0
= T
in
T|
=
= T
out

if = 0 (2)

C
out
k
C
in
k
= R
k
(T
out
, {C
out
j
}
n
j=1
) k = 1, . . . , n
T
out
T
in
=
1
C
p

q
r
+
m

j=1
(H
j
r
j
)

if = 1 (3)
V = F (4)
where is the uid density (kg/m
3
), C
p
the uid heat capacity
per mass (kJ/kgK), H
j
the enthalpy change of the jth reaction
(kJ/kmol) and q
r
the heating rate (i.e. the heat provided per reactor
volume per time unit, kJ/m
3
s), which is positive for heating and
negative for cooling.
From the model, it can be seen that the term (q
r
+

(H
j
r
j
))
reect the change rate of the temperature. Let R
T
denote the tem-
perature generation rate and be dened as
R
T
=
1
C
p

q
r
+
m

j=1
(H
j
r
j
)

(5)
In doing so, we can further dene rate vector as r
v
=
[R
T
R
1
. . . R
n
], which represents the generation rate of tempera-
ture and concentrations. It can be seen that the non-isothermal
CSTR/PFR models consist of two parameters (i.e. and q
r
). is the
commonly dened residence time and varies from 0 to ; q
r
is
a newly dened heating rate and can vary from to princi-
pally. The real q
r
value is constrained by both temperature range
and heat transfer quality. Temperature range is imposed because
of safety consideration, catalyst activity and reaction mechanism.
Heat transfer quality is expressed simply as boundaries of q
r
in this
work (i.e. q
upp
r
and q
low
r
), which will be affected by heating/cooling
method and materials used. More accurate values of boundaries
of q
r
can be determined experimentally. When q
r
is xed at 0, the
model represents adiabatic CSTR/PFR.
178 W. Zhou, V.I. Manousiouthakis / Computers and Chemical Engineering 33 (2009) 176180
Heater/cooler can be modelled as
_
C
out
k
= C
in
k
k = 1, . . . , n
T
out
T
in
=
1
C
p
q
r
_
if = 2 (6)
The integer ag = 2 is used to identify the heater/cooler oper-
ation. Equations for mixing and splitting are straightforward and
are not given here.
2.2. Applicability of IDEAS
We use the procedure and properties proposed in Zhou and
Manousiouthakis (2007a) to verify the applicability of IDEAS to
above unit models. Let u and y be dened as
u = [ u
1
u
2
]
T
; u
1
[F
in
]; u
T
2
[T
in
C
in
1
. . . C
in
n
q
r
]
y = [ y
1
y
2
]
T
; y
T
1
[F
out
V]; y
T
2
[T
out
C
out
1
. . . C
out
n
]
Then the non-linear inputoutput information map : u y
can be established:
: u =
_
u
1
u
2
_
y =
_
y
1
y
2
_
=
_

1
(u
1
, u
2
)

2
(u
1
, u
2
)
_
(7)
where
1
and
2
take the form:

2
: u
2
(2),(3),(6)
y
2

1
(u
2
)
_
1

T
: u
1
(4)
y
1
It can be easily veried that the map possesses the two
IDEAS applicability properties, i.e. (1) y
2
=
2
(u
1
, u
2
) =
2
(u
2
),
i.e. there is no direct dependence between u
1
and y
2
; (2) y
1
=

1
(u
1
, u
2
) =
1
(u
2
)u
1
where
1
(u
2
) is a linear operator for xed
u
2
. Consequently, we can conclude that IDEAS is applicable to CDF
reactor networks. The resulting mathematical formulation, which
is not provided here, is similar to that presented in Zhou and
Manousiouthakis (2008) with addition of energy balance equa-
tions.
3. Shrink-wrap algorithms for construction of
adiabatic/pre-heating/non-isothermal ARs
As mentioned earlier, the applicability of IDEAS does not guar-
antee the applicability of the Shrink-wrap algorithm (Zhou &
Manousiouthakis, 2007a). Theprovecanbecarriedout byfollowing
the procedure of proof presented in Manousiouthakis et al. (2004)
with additional energy balance equations, and is not repeated here.
In addition, remarks similar to Theorems 1 and 2 and Propositions
3 and 4 in Manousiouthakis et al. (2004) can be drawn with tem-
perature as an additional dimension in temperature-composition
space. Fromthe necessary andsufcient condition, whether a point
is in the non-isothermal AR or not can be accessed without explicit
knowledge of the value of the owrate variables in the network.
Indeed, the extreme points of the non-isothermal AR can be iden-
tied through elimination of extreme points of a superset, which
is a convex hull and contains the non-isothermal AR. It is carried
out by examining the CSTR/PFR/heter/cooler backward trajectories
at the extreme point under investigation. A backward trajectory
of a unit from a given point in temperature-composition space
is the set of all points in the space that can serve as possible
inlet vectors of the unit such that the given point is a feasible
outlet vector. If any of the backward trajectories does not inter-
sect with the interior of the superset, they must not intersect
with the non-isothermal AR, which is a subset of the superset.
As a result, the considered point cannot possibly be attainable
from the feed, thus belong to the AR, and can be eliminated from
further consideration. After this, a new convex hull (also a new
superset) without the eliminated point is formed. Otherwise, if
such intersection happens, the point under investigation should
be kept as a candidate boundary point of the non-isothermal
AR.
It canbearguedthat anextremepoint of thesuperset canonlybe
a feasible unit outlet only if any of these backward trajectories from
that point initially intersect with the superset, since otherwise the
candidate superset canbe expandedalong the trajectory whichvio-
lates the assumption that the superset contains the AR. Therefore
for any backward trajectory, one only needs to check the direction
of its initial rate (i.e. the rate vector r
v
at the extreme point under
investigation) with respect to the superset, i.e. check if the ray from
the extreme point in reverse direction of the initial rate vector at
the point intersects with the interior of the superset (called there-
after as the initial rate vector at the extreme point back-intersects
with the interior of the superset). In practice, our experience with
the isothermal AR construction shows that when a large number of
discretization grid is used, the results from both methods are very
close. However, checking only initial rate direction speeds up the
Shrink-warp algorithm tremendously.
Since extreme points of the convex hull are known, the hyper-
planes that form the convex hull facets and their normal vectors
can be determined. Checking whether an initial rate vector back-
intersects with the interior of the superset is carried out by taking
dot products of the initial rate vector with normal vectors of hyper-
planes that containing the extreme point (called as nearby normal
vectors of the extreme point thereafter). If all dot products are pos-
itive, then the initial rate vector back-intersects with the interior of
the superset.
From Eq. (6), the initial rate of a heater/cooler is given by
r
0
v
=
_
R
T
=
1
C
p
q
r
R
1
= 0. . . R
n
= 0
_
(8)
It can be easily seen that the initial rate of a heater (i.e. q
r
> 0)
is in temperature axis direction (denoted as T
+
= [10. . . 0]), and
the initial rate of a cooler (i.e. q
r
< 0) is in the opposite direction
(denoted as T

= [10 . . . 0]), no matter where the considered

point is. FromEqs. (2) and (3), the initial rate of a CSTR/PFR is given
by
r
0
v
=

R
T
=
1
C
p

q
r
+
m

j=1
(H
j
r
j
)

R
1
=
m

j=1

1j
r
j
. . . R
n
=
m

j=1

nj
r
j

(9)
For a given reaction scheme (i.e. kinetics and H
j
are known),
to examine an extreme point (i.e. compositions and temperature
are known), the direction of the initial rate of a CSTR/PFR depends
on value of design parameter q
r
(i.e. not only its sign), in a way
such that only R
T
is affected linearly. As q
r
varies between q
upp
r
and
q
low
r
, resulting initial rate vectors forma sector in the temperature-
composition space parallel to the temperature axis. The sector is
bounded by r
0,upp
v
and r
0,low
v
corresponding to the values of q
upp
r
and q
low
r
, respectively.
The problem of check whether any initial rate vector within the
sector back-intersects with the interior of the superset is addressed
W. Zhou, V.I. Manousiouthakis / Computers and Chemical Engineering 33 (2009) 176180 179
in the following way. Let
r
0,
v
= r
0,upp
v
+(1 ) r
0,low
v
; where =
q
r
q
low
r
q
upp
r
q
low
r
[0, 1]
(10)
If there exists an such that dot products of the resulting r
0,
v
with nearby normal vectors of the extreme point are all positive,
then this r
0,
v
back-intersects with the interior of the superset, thus
the extreme point under investigation should be kept as a candi-
date boundary point of the non-isothermal AR. Otherwise if no
such exists, the extreme point under investigation should be
eliminated. The problem of nding such an itself can be fur-
ther transformed as solving linear scale equations. Let n
v
denote
a nearby normal vector of an extreme point, m
v
denote the num-
ber of nearby normal vector of the extreme point. r
0,upp
v
, r
0,low
v
and
{n
v
(i)}
mv
i=1
can be easily evaluated or determined. Then the problem
becomes:
n
v
(i) r
0,low
v
+(n
v
(i) r
0,upp
v
n
v
(i) r
0,low
v
) > 0 i = 1, . . . , m
v
(11)
Thus if
=
mv
i=1
_
>
n
v
(i) r
0,low
v
n
v
(i) r
0,low
v
n
v
(i) r
0,upp
v
_
(12)
is not empty, then there exists an r
0,
v
back-intersects with the
interior of the superset.
The non-isothermal Shrink-wrap algorithmis then stated as fol-
lows:
(1) Dene a convex superset that is certain to contain the non-
isothermal AR in the temperature-concentration space.
(2) Establish a grid on the superset. The union of all grid points is
called Super-Point-Union (SPU).
(3) Identify and create a list of the extreme points of the SPU, which
is labelled as EPL.
(4) For the current EPL:
(a) select an extreme point that has not been checked. If all
points have been checked, go to (5).
(b) identify the nearby normal vectors {n
v
(i)}
mv
i=1
at the selected
extreme point.
(c) take dot products of the T
+
vector and the nearby normal
vectors. If all of these dot products are positive, go to (4g).
(d) take dot products of the T

vector and the nearby normal

vectors. If all of these dot products are positive, go to (4g).
(e) calculate {R
i
}
n
i=1
, R
upp
T
= (1)/(C
p
)(q
upp
r
) +

m
j=1
(H
j
r
j
)
and R
low
T
= (1)/(C
p
)(q
low
r
) +

m
j=1
(H
j
r
j
), formrate vec-
tors r
0,upp
v
= [R
upp
T
R
1
. . . R
n
] and r
0,low
v
= [R
low
T
R
1
. . . R
n
]. If
from Eq. (12) is not empty, go to (4g).
(f) Generate a newSPUby eliminating this extreme point from
the current SPU. Reconstruct a new EPL from the new SPU.
Go to (4).
(g) It can be concluded that some backward trajectory has a
point of intersection with the interior of the convex hull
(open hull) formed by the current EPL (same as the convex
hull formed by the current SPU), then this extreme point is
kept in the current EPL. Go to (4a).
(5) The approximation of the non-isothermal AR is dened by the
current extreme points list. Exit.
The degree of accuracy with which the non-isothermal reactor
network AR is identied is determined by the level of discretization
of the employed grid. In addition, the non-isothermal Shrink-wrap
algorithmdoes not provide an error estimate on the approximation
accuracy of the non-isothermal AR, for any level of discretization,
and there is no algorithm available at this moment to characterize
reactor network structure(s) that attain the boundary points of the
non-isothermal AR from this construction method.
In many cases, it may be of interest that only adiabatic reactors
in the reactor network are considered. The adiabatic Shrink-wrap
algorithm is readily developed since one only needs to consider
q
r
= 0, thus steps (4c) and (4d) should be skipped. The problem of
constructing the pre-heating AR can be addressed by allowing the
feed to move along the temperature between its boundaries.
4. Case study
Consider the following exothermic Van De Vusse reaction
scheme adapted from Achenie and Biegler (1990). An example of
the Van De Vusse reaction scheme is the gas phase chlorination
of propylene to produce allyl chloride. The reaction scheme takes
place in a homogeneous reactor network, with a feed of pure reac-
tant A (C
0
A
= 1.0 (kmol/m
3
), T
0
= 300 (K)) and B as the desired
product.
A
1st order,k
1
B
1st order,k
2
C
A
2nd order,k
3
0.5D
where reaction rates take the form:
R
A
= k
1
C
A
k
3
C
2
A
(13)
R
B
= k
1
C
A
k
2
C
B
(14)
R
C
= k
2
C
B
(15)
R
D
= 0.5k
3
C
2
A
(16)
and reaction rate constants are given by:
k
1
= 5.4 10
9
exp
_
15840
RT
_
1
3600
(s
1
) (17)
k
2
= 1.6 10
12
exp
_
23760
RT
_
1
3600
(s
1
) (18)
k
3
= 3.6 10
5
exp
_
7920
RT
_
1
3600
(m
3
kmol
1
s
1
) (19)
where R = 1.987 (cal mol
1
K
1
) is the gas constant, T (K) is tem-
perature. Heat of reactions are given as follows: H
1
/(C
p
) = 84
(m
3
K/kmol), H
2
/(C
p
) = 108 (m
3
K/kmol), H
3
/(C
p
) = 60
(m
3
K/kmol) and it is assumed that the change of H
j
with tem-
perature can be ignored.
Let the temperature range be [200, 600] (K), and let the range
of q
r
/(C
p
) be [30000, 30000] (K/s). It is easy to verify that
the generation rates of A (R
A
) and B (R
B
) depends on concentra-
tions of A and B, and on temperature. Fig. 1 shows results of the
Shrink-wrap algorithms for a 400 400 grid point approximation
for this exothermal Van De Vusse reaction scheme. The gure is
the projection of the convex hull in three-dimensional (T, C
A
, C
B
)
temperature-concentrationspace totwo-dimensional (C
A
, C
B
) con-
centration space. From Fig. 1, it is veried that the non-isothermal
option gives rive to a high C
B
concentration (i.e. 0.825kmol/m
3
)
compared to the adiabatic option (i.e. 0.76kmol/m
3
). In addition,
the pre-heating AR is same as the non-isothermal AR, suggesting
that to obtain the highest yield of the product B, one only needs
to consider the pre-heating/cooling utilization option. The work
in Achenie and Biegler (1990) reported a maximum yield of C
B
to be 0.815 using a series of ve PFRs allowing inter reactor heat
exchange.
180 W. Zhou, V.I. Manousiouthakis / Computers and Chemical Engineering 33 (2009) 176180
Fig. 1. Non-isothermal AR and adiabatic AR.
5. Discussion and conclusions
Although the work is presented in the context of CDF non-
isothermal reactor networks, extension to VDF non-isothermal
reactor networks bears no difculties. The extension is illustrated
in Zhou and Manousiouthakis (2007a) for isothermal reactor net-
works. When density is consider as a variable, it is required to
rewrite unit models in terms of mass owrates and mass fractions,
resulting in the AR constructed in mass fraction space for isother-
mal reactor networks, and temperature-mass fraction space for
non-isothermal reactor networks. An equation of state fromchem-
ical thermodynamics must be included to describe the behavior
of the uid within a reaction system. Zhou and Manousiouthakis
(2007a) have demonstrated examples for ideal gas and non-ideal
gas, respectively.
In this work, it has been shown that the IDEAS framework is
applicable to unit models for non-isothermal reactor networks.
The mathematic formulations of the resulting innite dimensional
linear constraint set are used for the derivation of properties
for the non-isothermal ARs. Based on these properties, modied
Shrink-wrap algorithms are proposed for construction of non-
isothermal/pre-heating/adiabatic ARs. The proposed methodology
is illustrated on a liquid exothermic Van De Vusse reaction scheme.
Acknowledgments
Financial support for this work fromthe National Science Foun-
dation through grant CTS 0301931 and the equipment donated by
Intel Corporation through its Higher Education Program are grate-
fully acknowledged.
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