Compufers & Chemical Engineering Vol. 6, No. 1, pp. B-95, 1982 0098-1354/82/02owe17so3.

0010
Printed in Great Britain. @ 1982 Pergamon Press Ltd.

REVIEW

EQUATION ORIENTED APPROACH TO PROCESS

FLOWSHEETING

M. SHACHAM*
Ben-Gurion University of the Negev, Department of Chemical Engineering, Beer-Sheva, Israel 84120

and

S. MACCHIETTO, L. F. STUTZMAN and P. BABCOCK

Department of Chemical Engineering, University of Connecticut, Storrs, CT 06268,U.S.A.

(Received 24 March 1980;final revision received 4 March 1981)

Scope-Process flowsheeting has become, in recent years, an accepted tool for the design 4F
chemical processes. Most of the flowsheeting programs use the “modular approach”. It is bCcomirg
apparent that this approach has several limitations especially when dealing with design and
optimization problems. It was suggested that an “equation oriented” (EO) approach may overcorn:
the limitations of the modular flowsheeting program. Several EO programs are currently u&r
development. The programs ASCEND (Carnegie Mellon University), FLOWSIM (University of
Connecticut) and SPEEDUP (Imperial College) are in the most advanced state of development
The objective of this paper is to characterize the different techniques for process tkwstie~, to
give a state of art review on the EO approach and to pinpoint the remaining difidulies which still
prevent the large scale use of this method.
The paper starts with definition of the types of problems that can be solved usin: flowsheeting
programs, namely simulation, design, and optimization problems. The flowsheetirg techniques:
Sequential Modular, Design Oriented Modular and Equation Oriented are described.
Linear EO programs which have arrived at advanced state of development b@ have limited
applicability, are reviewed.
The discussion of the general EO flowsheeting program is divided into sectons, the major
subjects being: Data input and verification, Equation Generation, Analysis of the systm: reordering,
decomposition and tearing, Thermodynamic data interface, and Nonlinear iteration procedures. A
detailed description of one of the EO programs currently under development (FLOWSIM) is given in
Appendix A.
It is concluded that even though feasibility of using EO programs for small prcblems has been
demonstrated, their implementation for large scale optimization or design problems will require
development of technology, mainly in the following areas: Verification of the input data, Ordering of
the equations for solution, Initialization of the vector of the unknowns, and Delrelopment of a
standardized thermodynamic interface.

1. INTRODUCTION
Process flowsheeting (or steady state process simulation)
has become, in recent years, an accepted tool for the
design of chemical processes and has been used exten-
sively in engineering education as well.
This field of process flowsheeting has been recently
reviewed by Rosen[l], Hlavacek[2], Motard d a1.[3],
and Flower and Whitehead [4,5]. Some textbooks on the
subject are already available (Westerberg et a1.[6],
Crowe et aL[7], Wells and Robson[8], while Evans and
Seider[9] summarized the requirements of an advanced
flowsheeting program and Evans ef a1.[10] described
such a program currently under development. In most of
these publications the emphasis is mainly on the so-
called “modular approach” for process flowsheeting. It is
becoming increasingly apparent, however, that this ap-
proach has several limitations, especially with problems
where the flow of information in the mathematical model
*Authorto whom correspondence should he addressed.
CACE Vol. 6. No. 2-A
19
of the plant does not coincide with the flow of materials
in the physical plant. Several authors, consequently,
have suggested the use of an equation-oriented (or
simultaneous) approach to overcome these difficulties.
The objective of this paper is to characterize the
different techniques for process flowsheeting, to give a
state of art review on the equation-oriented approach
and to pinpoint the remaining difficulties which still
prevent the large-scale use of this method.
The structure of this article is as follows: in Section 2,
different types of flowsheeting problems and techniques
are characterized; in Section 3, linear, equation-oriented
flowsheeting programs are described; in Section 4, the
structure and the techniques used in general equation-
oriented flowsheeting programs are discussed.
AND CHARACTERIZATIONOF THE
2. DESCRIPTION
PROCESSFLOWSliJlETINGTECHNIQUES
Steady state operation of a chemical plant can be
represented by a system of nonlinear algebraic equa-
80 M. SHACHAMet al.
tions,
f(x) = 0, (1)
#wheref is the vector of functions and x is the vector of
variables. Here the variables are the flow rates of
different components in or out of a particular unit (tem-
peratures, pressures and design parameters of the units,
such as reflux ratio for distillation column, area of heat
exchanger, etc.). These functions are obtained using the
basic physical and chemical laws concerning conser-
vation of mass and energy, phase and chemical equili-
brium, etc.
In the case of an industrial chemical plant, the system
of Eqs. (1) may contain several thousand functions and
variables. Thus, it may be difficult to build a sound model
of the plant without using a systematic approach. The
accepted technique is to write balance equations
separately for the different units. In this case, the system
(1) takes the following form:
fi(I)=O, i=l,2 ,..., n., (2)
‘where fi is the sub vector of functions associated with
unit i and n, is the. number of units in the plant. It should
be noted that this approach eliminates the possibility of
using general balance equations for several units together
OKfor the whole plant. (The elimination of these equa-
tions may lead to same unexpected consequences, such
as the total material balance being far off for “con-
verged” solutions [ 111).
When the model representing the operation of the
chemical plant in the form of (2) has been obtained, its
solutions still may pose adifficult problem.
With the “modular structure’ several assumptions are
made which allow for easier and more efficient solutions.
The assumptions are:
1. The variables associated with the units (design
variables) should always be defined and should not be
treated as unknowns. The same assumption is made for
variables associated with streams entering the plant from
the outside (feed streams).
2. The information flow in the mathematical model
coincide with the material flow in the chemical plant.
This assumption makes it possible to group the variables
to subvectors associated with the material flow
“streams” and to select for each function an output
variable associated with an output stream leaving the
unit.
Using the above assumptions, system (2) can be writ-
ten in the following form:
xpU*= F&l”), I = I, z, . . . , n., (3)
where xi“‘” is the subvector of x representing the vari-
ables associated with the output stream(s) of unit i and
xp is a subvector of x representing the variables asso-
ciated with the input stream(s) to the same unit.
Since the input stream to one unit is either, (a) A
stream entering the plant from outside; or (b) an output
stream from another unit, the computation of the vari-
ables can be done sequentially using Eq. (3) as long as no
recycling exists. If there are recycle streams, the cal-
culation can no longer be sequential, but some simple
iterative schemes can be used. This “sequential modu-
lar” approach has some clear advantages for process
flowsheeting. They are:
1. The models of the different units can be prepared
and tested separately, while the unit model can be
expressed as a computer program subroutine.
2. The solution method for a single unit, i.e. the solu-
tion of Eq. (3) can be optimized.
3. Because of rigid requirements, input data can be
quite easily checked for completeness and consistency.
4. Because of the modular structure, new units are
easily added to the tlowsheeting program.
In the light of these advantages, it is quite under-
standable why the modular approach has been preferred
over the simultaneous approach. This is especially true
when dealing with simulation problems. The modular
approach, however, loses some of its attractiveness
when dealing with design and optimization problems.
There are three types of problem that can be solved
using a flowsheeting program.
In the simulation problem, the variables associated
with the feed streams and the design variables of the
units should be specified. The unknowns are the vari-
ables associated with all the additional streams.
The design problem is similar to the simulation prob-
lem except that some of the design variables left un-
specified and constraints are imposed on some of the
stream variables (only equality constraints). The number
of constraints is equal to the number of unspecified
design variables.
In the optimization problem, variables associated with
the feed streams and design variables may be left un-
specified and a cost function is added to the model Eq.
(1). The unspecified variables are determined so as to
minimize the cost function. In this case, both equality
and inequality constraints may be present and their
number may be different from the number of the un-
specified parameters.
For the design and optimization problem, the assump-
tions used to simplify the process model for the simula-
tion case no longer apply and the use of the modular
approach becomes cumbersome. Usually, repetitive solu-
tion of the simulation program may lead to prohibitively
long computer times [12].
To overcome this difficulty several new techniques for
process flow-sheeting have been proposed. There is a lot
of confusion regarding the names given to the various
approaches, but we can clearly differentiate among three
of them:
Sequential modular: The program structure is modular
and the variables iterated upon are recycle (tear) stream
variables.
Design oriented modular: The program structure is
modular. The variables that are iterated upon are both
the recycle (tear) stream variables and the unspecified
design variables [13,14].
Equation oriented (simultaneous): The complete
model of the plant is expressed in the form of one large
system of algebraic equations. The iteration is simul-
taneously done upon all the unknowns.
A more detailed discussion and somewhat different
classification of the flowsheeting techniques can be
found in the book by Westerberg et a/.[6]. Further dis-
cussion in this article will be limited to the equation-
oriented approach (EO).
 Equationoriented approachto processflowsheeting
3. LINEAR EO PROGRAMS
Representing a chemical process by a system of linear
equations was quite popular in the early days of process
simulation[l5-181. Even today several people argue that
this method most effectively carries out material
balances in the early stages of process design[l%221.
Basically, there is, in linear flowsheeting programs, a
linear relationship between the variables associated with
the input stream(s) and output stream(s). Every process
unit, therefore, can be represented by one or more
“transformation matrix” which converts the input
stream(s) into output stream(s). The only unit that does
not have a transformation matrix is the mixer whose
output stream is the sum of the input streams. It is
further assumed that all the units except the mixer have
only one input stream. Because of this assumption it may
be necessary to divide one physical unit into several
parallel models with separate input and output streams
and transformation matrices. This should be done usu-
ally, to absorbers and strippers.
Figure 1 shows a multiple output process unit. The
linear model representing this unit is
Yi,i= Ti.ixi (4)
where Ti,j is the transformation matrix which converts
the input stream xi to the output stream yi.t
The form of the transformation matrix depends on the
unit simulated. In linear material balance programs the
following units are used [ 18, 19,211: (1) Mixer, (2) Stream
splitter, (3) Separator and (4) Converter.
The model of the mixer has been discussed already. In
the stream splitter a stream is divided into two or more
streams of equal composition and the matrix T is a
diagonal matrix with equal entries on the main diagonal.
In the separator the input stream is divided into two or
more streams of different composition; in this case, the
matrix T is diagonal and the diagonal entries correspond
to the fraction of a certain species in the input stream
which appears in the output stream No. j. Those entries
are often called “separation factors”. Komatsu [ 181
showed how the separation factors can be calculated for
units like Flash Separator, Fractionator, Adsorber and
Stripper. The converter or reactor is the only unit with a
transformation matrix that is non-diagonal. The elements
of this matrix are determined by the conversion of a
limiting component and the stoichiometric factors of all
the components. Sood and Reklaitis[21] introduced a
systematic procedure for deriving transformation
matrices for reactors.
If the process input streams and all the unit trans-
formation matrices are specified the problem becomes a
“simulation problem”, the type of problem that most
program developers have investigated so far. The resulting
Fig. 1. A multiple output process unit.
81
process model can be solved, in this case, using one of the
following approaches:
1. Iterative solution of the recycle streams
(Agarwal[l9]).
2. Simultaneous solution of one linear system that
represents the operation of the whole process
(Hutchison [20]).
3. The breaking down of the system of equations into
a small number of separate equation sets according to
the number of recycle streams present (Shacham and
Motard[23], Sood et al. [2l]).
The first approach (iterative solution of the recycle
streams) is the same approach used with respect to
nonlinear flowsheeting programs. A detailed discussion
of this approach can be found in the review by Motard et
aL[3]. It should be noted, however, that when using the
Newton-Raphson method for convergence acceleration
and the matrix of partial derivatives is calculated
numerically, the correct solution is obtained within
n,nc t 2 evaluation of the process model (where n, is the
number of tear streams and n, is the number of variables
per tear stream). When using Broyden’s Quasi-Newton
method for convergence acceleration, the iteration at
most converges in 2n,n, iterations for a linear non-
singular system. This last observation was recently sug-
gested by Gay[24].
When using the second approach for solution, from the
list above, first a large linear system, which consists of
the number of the unknown streams times the number of
variables per stream, is expressed as a set of equations.
This system can then be solved either by applying a
direct standard solution method such as Gauss elimina-
tion or by using a special method of solution which can
take advantage of the sparseness of the system. Such
sparse solution methods will be further discussed in the
next section.
The third approach for solution can be best explained
with reference to Fig. 2. The composition and amount of
the recycle stream (Ye.,)can be calculated applying Eq.
(4) sequentially for units I, 2 and 3 to yield:
~3.1 = T3.,T~,,Tdx,., +x,.2); 0)
but since y3,, =x1.*, Eq. (5) can be rewritten as
(R-1)x,.2 = -Rx,.,, (6)
where I is the unity matrix and R is the matrix product
(T3.1 T2.1 T 1.1).
If x,., and all the unit transformation matrices are
defined, Eq. (6) can be solved to yield the value for x1.*;
after that, all the other unknown streams can be cal-
culated sequentially by matrix vector multiplication.
When applying this approach to a more complicated
process we get n, separate systems with n, variables in
Y3.1=5.2
r
& I
UNIT UNIT UNIT
Xl.1 ii,, ‘52 J&l ‘X3 h
> 2 - > 3
PRODUCT
J
Fig. 2. Linear model of a simple recycle system.
82 M. SHACHAM
each one of them. These systems should be solved
sequentially or simultaneously depending on whether
they are part of an “irreducible subset” or not. (The term
“irreducible subset” will be discussed in the next sec-
tion).
The three different approaches can be compared ac-
cording to the following criteria:
1. Can the consistency of input data be checked?
2. What is the amount of computer effort required to
solve a problem?
3. Can the approach accommodate design and opti-
mization problems?
When the linear process model is solved using a noni-
terative approach, the rank of the coefficients matrix (or
matrices) can be checked to determine whether the
problem is well-defined. If the rank of the coefficient’s
matrix is equal to the rank of the augmented coefficient’s
matrix (where the vector of feed flowrates has been
augmented to the coefficient’s matrix) then the system
has at least one solution. If the ranks of these two
matrices are different, no solution that satisfies all the
equations can be found. Such a situation indicates that
there may be some mistakes in the process models.
However, even if a solution is found, this does not mean
that the model is sound. The solution has to be checked for
physical reality, meaning that no negative flowrates can
exist.
Shacham and Motard[23] investigated the convergence
properties of the “direct substitution” iterative method
for linear process models. They showed that for specific
type of systems this method should always converge, but
this must not be generally true.
We may conclude at this point that all the solution
methods except the iterative methods, provide infor-
mation regarding the consistency of the input data for a
linear model. If no solution can be found or if the solution is
unfeasible, either the model or the input data is erroneous.
Solution of a linear model of a chemical process may
take a very short time compared to the time required
when using more sophisticated and complicated models.
Even so, the efficiency of the solution method may be
quite important especially when dealing with repetitive
solutions of the same problem. Sood et a/.[211 compared
the computational effort involved when using direct or
iterative methods of solution. For a flowsheet comprised
of 105 streams and 17 species, the direct solution ap-
proach was 5-10 times faster than the iterative approach
(direct solution required 9.8 set, iterative solution
without acceleration took 120set, and iterative solution
using bounded Wegstein acceleration took 60 set).
Can the different approaches handle design and opti-
mization problems? The answer is yes, but all of these
methods have to be revised to handle such problems; and
even after revision they will not solve all possible types
of design problems, because even if linear models are
used for representing the plant, some set of
specifications may require the solution of nonlinear
equations [22].
It is always possible to use an iterative approach to
solve the design problem. The unknown design
parameters are assumed and then the process model is
evaluated to determine whether the design specifications
or constraints have been met. If not, the unknown design
parameters are updated and the iteration continues until
the design specifications are met.
Let us assume that p design parameters are unknown
elal.
and p additional specifications/constraints are given in
equation form. For this case, Sood and Reklaitis[22]
developed a systematic procedure for solution. Accord-
ing to their method, the process model is first evaluated
p t 1 times to obtain a general parametric solution. If all
the p constraints/specifications are linear, the parametric
solution can be introduced directly into the constraints’
equations and the p x p system of linear equations can
be solved for the missing design parameters. (It should
be noted that this approach is equivalent to an iterative
approach in which the Newton-Raphson method is used
for convergence acceleration and the matrix of partial
derivatives is calculated numerically.)
If the constraints are nonlinear, the parametric solu-
tion can still be introduced, but the p constraints have to
be solved iteratively.
Sood and Reklaitis[22] have solved problems contain-
ing up to 1600linear equations and 13 linear or nonlinear
constraints and have found that the computation time is
directly proportional to the number of constraints for
problems of the same size.
Optimization problems can be solved using nonlinear
optimization (mainly search) methods whenever the
process is represented by linear or nonlinear models [25].
No published effort has been made so far to take ad-
vantage of the linearity of the flowsheeting program to
make the solution of the optimization problem more
efficient.
Extension to nonlinear flowsheeting programs
There have been several attempts to implement
methods used in linear flowsheeting for nonlinear
process models. The nonlinear model can be locally
linearized and the solution of the linearized model used to
provide an improved estimate for the solution of the
nonlinear model.
The linearization approach can be simplified by
assuming that the unit transformation matrix is a
diagonal matrix. This assumption is the basis of the “split
fraction” method. Using this approach, the exact (non-
linear) unit models are first used to calculate the unit’s
output streams. Then the flowrate of a component in one
output stream is divided by the inlet flowrate into the
same unit of the same component. After repeating this
process for all the components in all of the streams,
diagonal transformation matrices for all the units are
obtained. The resulting linear system can be solved for
the unknown recycle streams. The updated recycle
stream flowrates are used as improved initial estimates
for the second iteration of the split fraction method. This
iterative process is continued until the solution is
achieved with the desired accuracy.
The “split fraction” concept was very successful in
application for separation processes [26,27], but it cannot
be used for flowsheets that contain reactors or other
units with strong connections among the different com-
ponents.
There were several attempts to overcome this lirnita-
tion. Henley and Rosen[281 suggested the addition or
elimination of components from reactors by means of
fictitious feed and product streams. Shacham and
Motard[23] suggested the calculation of full transfor-
mation matrices for some of the units using perturbation
techniques. These methods have not been tested yet on
large-scale problems.
 Equation oriented approach to process flowsheeting
4.THESTRUCTUREOFTAEEOFJ2OWSHRETING
PROGRAM
There are several equation oriented flowsheeting pro-
grams under development at the moment: ASCEND]291
at the Carnegie-Mellon University, FLOWSIM [Ap-
pendix A] at the University of Connecticut and SPEED-
UP [30] at the Imperial College. All of these programs are
currently being used “in house” for research and in-
struction but none of them has been released yet for the
general user. Since descriptions of those programs have
not yet been published in a form that is readily accessible
by the readers we have included a detailed description of
the FLOWSIM program in Appendix A.
A commercial flowsheeting program (FLOWPACK
II[31]) which includes analysis of the process model at
the equation level is available. The analysis is done via
the “subnetworking” option that is included in this pro-
gram and it reportedly increases the computational
efficiency of the solution[31]. This option puts FLOW-
PACK II somewhere in between the modular and the
equation oriented approach.
The discussion concerning the structure of the EO
programs will be divided into two sections:
1. The structure of the programs representing the cur-
rent state of art.
2. The structural changes required for making EO
flowsheeting programs an efficient design and optimiza-
tion tool.
Such a discrimination is necessary since the existing
programs have a limited capability in design and opti-
mization problems. The structure of a typical EO pro-
gram (FLOWSIM) is shown in Fig. 3.
Data concerning the process topology, input stream
and unit design parameters is entered via the Data input
section. This data is verified for consistency and com-
pleteness. Using a unit module library (which contains
the equations necessary to represent the different units)
and the process topology data, a system of equations
which defines the whole process is generated. Since
many of the equations are nonlinear, an initial estimate
for all the unknowns is also generated. Considering that
the system of equations is typically sparse, an ordering
of the equations is necessary to make the solution step
X.
derivatives: [(aflax) the Jacobian matrix] for a specified
value of x.
zero and non-zero elements).
from Eq. (7),
Fig. 3. The structure of an EO flowsheeting program.
a3
more efficient. Solution of the system is done iteratively
when the thermodynamic properties are updated be-
tween the iterations via the “therm0 interface”. The
pertinent thermodynamic data is taken from the thermo-
library.
When the solution is complete the final results are
reported by the Report Generator.
A more detailed discussion of the different parts of the
EO flowsheeting program follows.
DATAINPUTANDVFBIFICATION
The data required by all the flowsheeting programs
includes:
1. Process topology.
2. Feed stream information.
3. Design parameters of the units.
Input can be entered in either batch or interactive mode
(FLOWSIM). The interactive mode is superior since it
allows on-line data verification and corrections.
The above data requirements may not be suitable for
design and optimization problems. For this type of prob-
lem, the input should be much more flexible. It should
allow input of some internal or product stream variables
and avoid the definition of some design parameters or
some information concerning the feed streams.
Flexible input makes the data verification a much more
difficult task. Any configuration of the input data should
be accepted as long as it completely defines the process.
Thus the number of equations is equal to the number of
unknowns and each equation contains at least one un-
known. But over- or under-determination should be
rejected and the user should be informed of the missing
or superfluous data.
Data verification can be done if a Newton-Raphson-
type solution method (which requires evaluation of the
matrix of the partial derivatives) is used. In this case, the
rank of the Jacobian matrix can be tested. This approach
has already been discussed. FLOWSIM (Appendix A)
uses such an approach for data verification. It should be
stated, however, that the results of this verification may
be nonconclusive in some cases. It is possible that the
Jacobian matrix is singular at a given starting point but
nonsingular at the solution. In such cases a better start-
ing point should be selected or special techniques should
be used (Gorczynski and Hutchison[26]).
There is a real need for the development of a more
general approach for data verification for design- and
optimization-type problems.
EQUATIONCENRRATION
The system of equations representing the steady state
operation of the plant can be generated either in the form
of Eq. (1) (Kubicek et a1.[321)or in the form of Eq. (3)
[Flowsim (Appendix A) Gorczynski et al. [33]].
According to the Kubicek et a/.[321 the following
information is generated:
1. Expressions to calculate f(x) for a specified value of
2. Expressions to calculate the matrix of partial
3. Topology of the Jacobian matrix (the location of the
A better estimate for the solution can be calculated
xlr+l = xt - J;‘f(xt), (7)
84 M. SHACHAMetal.

where k is the iteration number and J is the Jacobian and some of them have been implemented in connection
matrix. Equation (7) is one of the forms of the Newton- with chemical process modeling.
Raphson method. The sparse techniques may be used either with the
In FLOWSIM or Quasilin, a linearized form of an original nonlinear system of equations or with the linear
equation similar to Eq. (3) is generated and the topology Jacobian or the approximation of the Jacobian matrix.
of this linearized system of equations is stored. The reordering operations, which can be carried out in
Equation (3) can be rewritten in a more general form, order to solve systems of equations more effectively, are
shown in Table 1.
x = F(x), (8) More detailed discussion of the different operations
follows.
the linearized form of this equation being
DECOMPOSITlONBYPARTITIONING
x = F(0) t Jx. (9) The concepts involved in decomposition can best be
demonstrated with reference to a system of equations
Note that in this case the Jacobian matrix is not the same shown in Fig. 4. This system represents a flow and
as in Eq. (7). pressure drop balance in a pipeline network. (For the
Different iterative schemes can be used in connection sake of simplicity, the influence of the flowrate on the
with Eq. (9). The equivalent to the Newton-Raphson friction factor has been neglected.)
method above is Most of the stages of the partitioning process can be
conveniently carried out using the “occurrence” matrix
(I - Jrh+~ = F(O). w M of the system, which has a row for each equation and
a column for each variable. Its elements are defined by
Other schemes are described in Westerberg et al.[6].
Local linearization techniques, which use derivatives, if variable j appears in equation i
have been implemented successfully for computation of otherwise.
single or multiple distillation columns [34-371. There have
also been suggestions to use similar methods for com-
putation of multiple effect evaporators]381 and flash
drums [39].
It should be noted that equations can be linearized
without using derivatives, the computation of which can x4 x6 % XII
be expensive in terms of computer time. Gorczynski and
Hutchison[26] have discussed some of the possible \y W
x3 x5 x9 XI0
linearization techniques; however, the experience with ‘6
$37
such techniques is very limited at this time. Furthermore,
any linearization technique that does not have a sound
mathematical basis will probably have difficulties in
convergence when used in large-scale problems.
In existing programs, the equations are generated by
the means of unit module subroutines. In an earlier
version of FLOWSIM, for example, the subroutine
FLASH would generate both the linearized equations
and their topology matrix. This structure requires that
the options for different unknown sets be built into the
program, because the unknown should appear in the
lefthand side of the equations and derivatives with res-
pect to the unknown should be calculated.
There is a restriction on the thermodynamic cor-
relations that can be used, since partial derivatives of
these correlations with respect to temperature, pressure,
or concentration should be taken. The types of the
thermodynamic correlations, therefore, should also be
built into the program. Fig. 4. A pipeline network and its representative equations.

Table 1. Reordering operations for sparse systems of equations

ANALYSISOFTHESYSTEMREORDERING, -~~
AND TEARING
DECOMPOSITION
System Type
A system of equations representing the steady state No. Reordering operation Nonlinear Linear
operation of a chemical plant may contain from several
thousand to 100,000 linear and nonlinear equations[2]. 1 Partitioning X X
The number of the unknowns is usually equal to the 2 Tearing X X
number of equations, but a single equation rarely con- 3 Grouping linear and X -
tains more than 5-10 unknowns. In order to make the nonlinear equations
4 Sparse storage and - X
system solvable at all, in some cases, or solvable
elimination
economically, in other cases, sparse techniques should -
5 Pivot selection and fill-in X
be used. minimization
Many sparse matrix techniques have been proposed
 Equation oriented approach to process flowsheeting 85

The occurrence matrix of the system in Fig. 4 is shown
in Fig. 5.
By partitioning a system of equations we mean reor-
dering the rows and the columns of the occurrence
matrix in order to get a block triangular form. The
partitioned form of the occurrence matrix is shown in
Fig. 6. It can be seen from the partitioned form of the
occurrence matrix that the 12 equations should not be
solved simultaneously. It is possible to solve Eqs. (l)-(3)
and (10) simultaneously to yield the value of the un-
knowns x1, x2, x3 and x4; then Eq. (4) can be solved for
x5. The remaining equations have to be solved simul-
taneously. Intuitively, one can assume that it is less
expensive (in terms of computer time) to solve several
smaller systems sequentially than to solve a whole sys-
tem simultaneously. Hernandez and Sargent [40]
analyzed the effort required to solve the same problem
with and without partitioning. They concluded that “it
will usually be advantageous to partition the
system.. . the cost will usually be minimized by par-
titioning into irreducible subsets and solving these
sequentially”.
Here, “irreducible subsets” means a subset that cannot
be further partitioned. Arriving at the above conclusion,
Hernandez and Sargent [40] made the assumptions that
the number of nonzero elements is a convex function of
the number of equations, and that the number of itera-
tions required to solve the system is a non-decreasing
function of the number of the equations.
Partitioning can be carried out by inspection only for
small systems; for large systems a systematic approach,
one that can be utilized on computer, is required.
The more recent developments in partitioning and
tearing were described in detail by Sargent [41].
Kehat and Shacham[42] reviewed the partitioning al-
gorithms extant at this time. Ledet and Himmelblau[43]
compared several algorithms for partitioning and tearing,
and their publication contains a complete computer pro-
tion) and is not given in enough detail in order to
program it.
Hernandez and Sargent [40] proposed an algorithm
which carries out partitioning and tearing simultaneously.
Ledet and Himmelblau[43] and Kevorkian and
Snoek[44] published some data with regard to the com-
puter time required in order to partition small- to
medium- sized problems. Part of their data is given in
Fig. I.
It can be seen from this figure that computation time
versus the number of equations can be correlated fairly
accurately with a straight line on a log-log scale. This
indicates that the computation time is proportional to n8
where /3 is a constant. Through least square analysis we
found this constant varying between 2.3 < p < 2.6 for
the different methods.
Gustavson[46] described several partitioning al-
gorithms where the number of arithmetic operations is
linear function of the number of equations plus the
number of nonzero elements of the matrix. These al-
gorithms should be much more effective in partitioning
large scale problems than the ones that have been des-
cribed in the previous paragraph. Unfortunately, we
could not find data in the literature which indicates how
these algorithms perform in process flowsheeting
environment.
TEARING
The irreducible subsystem can be further decomposed
by “tearing”. Using this technique the number of vari-
ables, which should be iterated upon, can be reduced.
The subset of equations is rearranged by tearing into one
of the following forms:
1. Closed cycle of information in which each equation
is solved in turn for one of the unknowns (method A).
2. Smaller system of equations in which the number of
I 1 I

gram for carrying out these operations. 1

Kevorkian and Snoek[44] introduced a partitioning SO - O- Slwcwd*
algorithm which Kevorkian[45] later claimed to be one O- Billinpsley’ +
of the most efficient ones. This algorithm, however, first
+ - Bodron Powd
requires selection of output variables (see the next sec- 20 -
A- Kevorkhn B Snoek

Variables
123456719Dlll2

Fig. 5. Occurrence matrix of the system of equations from Fii.

4.
+
Variables 0.2
00
I23456719011!2
t
0.11 1^ I I I
IO 20 SO 100 200
NUMBER OF EPUATIONS

‘The times for CDC 6600 for the tist three methods and
are
for RXDS SIGMA7 for the last one.
*Details of these methods can be found in Ledet and
Himmelblau[43].
Fig. 6. Partitioned form of the occurrence matrix. Fig. 7. Computation times for partitioning.
86 M. SHACHAMet al.
the equations that have to be solved simultaneously
equal the number of the “tear” variables (method B).
Referring to the examples in Fig. 4, it was shown that
Eqs. (l)-(3) and (10) comprise an irreducible subset.
Instead of solving these four equations simultaneously, a
value can be assumed for x,; then Eq. (1) can be solved
for x2, Eq. (2) for x3, Eq. (3) for x4, and Eq. (10) for xl.
The new value of xl is then introduced into Eq. (1) and a
new iteration is started. Such an approach was proposed
by Steward [47].
It is customery to denote the variable for which a
certain equation has to be solved as the “output vari-
able” of this equation. In the present case, x2 is the
output variable of Eq. (l), x3 is output variable of Eq. (2),
etc.
Using Method B, x2, x3 and x, are calculated the same
way, but the last equation is written in a function form:
f(x,) = k,~,~ t k4x; - k3x32 - k2x; = 0.
Such an approach was proposed by Hernandez and
Sargent [40] and by Shacham and Kehat [48].
Figure 8 shows the rearrangement for tearing of the
second irreducible subset from the system of equations
shown in Fig. 4.
It was pointed out[49] that the tearing of systems of
nonlinear equations tend to make them more nonlinear
and consequently more difficult to solve. For systems
comprising both linear and nonlinear equations this
difficulty can be overcome, as will be shown later. For
systems comprising solely of linear equations this
difficulty does not exist.
Hernandez and Sargent [40] investigated whether tear-
ing is preferable to the simultaneous solution of irre-
ducible subsets. Their comparison was based on a count
of the number of arithmetic operations required for the
solution using the different methods. Their results,
however, were hardly conclusive since it become ap-
parent that many factors have to be taken into account,
such as the linearity or nonlinearity of the system, the
solution method used, etc.
In many cases, different sets of tear variables can be
where:
4 - unman CalCUldted
I” apreviour
step
Eqq-l0- “b.T”Yarl.blel
Fii. 8. Rearrangement by tearing of the second irreducible sub-
set from the system in Fig. 4.
selected and the number of tear variables can be
different, too. The best tear set is usually considered to
be the one that contains the minimal number of vari-
ables.
Many algorithms for tear variable selection have been
published. They were most recently reviewed by
Hlavacek[2], and a computer program for them can be
also found in the literature[43]. It should be pointed out
that most of the tearing algorithms deal with recycle
systems, not with systems of equations. But after selec-
ting output variables, a system of equations can be
represented by the same type of directed graph as a
recycle system, so the same tearing algorithms can be
used in both cases.
There is some data available regarding the com-
putation time involved in output set selection and tearing
for large system of equations[43,45]. The computation
time for output set selection is of the order of 1 second
(on a CDC 6600 computer) for 100 equations, increasing
proportionally to n’.* with the number of equations. The
computation time for tearing depends very much on the
sparse structure of the system and no clear conclusion
can be drawn regarding the connection between the size
of the problem and its computation time. For systems of
between 100 and 150 equations Ledet and Himmelblau
reported computation times of between 3.6 and 88.6 sec.
on a CDC 6600 computer.
SEPARATIONOF THE LINEARAND
NONLINEARSUBSYSTEMS
The observation that tearing may make a system more
nonlinear, and more difficult to solve, brought several
investigators to the conclusion that the degree of non-
linearity of the equations should be taken into con-
sideration.
Soylemez and Seider[50) proposed to classify four
degrees of nonlinearity and to introduce the less non-
linear equations into the more nonlinear ones, thus
reducing the number of equations and unknowns. They
prepared a FORTRAN program to carry out the system
rearrangement [51], but admitted that there is a need for
improvement in their algorithm, mainly regarding the
definition of the nonlinearity.
Hernandez and Sargent[40] suggested that tear vari-
ables be selected so that the remaining systems become
linear functions of the non-tear variables to enhance the
advantage of tearing in that way. They proposed the use
of a computer language that allows for algebraic
manipulation, SYMBOLANG[52] for instance, to carry
out the system analysis. This method has not been im-
plemented so far; and is doubtful whether it can be
implemented successfully for large-scale systems at
present, since it is well known[40] that automatic al-
gebraic manipulation is still expensive with regard to
computing time.
SPARSESTORAGEANDELIMINATION
When solving an equation-oriented process model,
most of the solution methods will require the solution of
a large sparse system of linear equations, and some of
them will require matrix vector multiplications.
If the matrix is sparse, only the non-zero elements
should be stored and operated upon. Jennings[R] des-
cribes several sparse storage schemes. The most simple
is the “random packing” scheme where the matrix is
stored in three vectors. One of them (a real array)
contains the value of the non-zero elements; two integer
 Equation oriented approach to process flowsheeting
vectors specify their row and column numbers in the
corresponding locations. Matrix vector multiplication can
be carried out efficiently using this storage scheme (see
for example[53], p. 86), since the structure of the matrix
does not change during the computation and the multi-
plication of the different terms can be carried out in any
order.
Although some attention was given to iterative solu-
tion methods[54], the system of linear equations is usu-
ally solved using Gauss elimination or one of its
modifications.
During the elimination, new nonzero elements (fill-ins)
are generated and they can be conveniently added to the
end of the list. The elimination process, however,
requires the location of elements in specified row and
column positions. When using the random packing
storage scheme, this process requires the scanning of
both index vectors for locating one element, which is
clearly impractical. For row-wise or column-wise scan-
ning, additional index vectors should be added to the
basic scheme. These vectors contain a linked list of the
addresses of the elements in the same row or in the same
column.
Bending and Hutchison [55] proposed the generation of
linked lists of element addresses required to generate a
new element during elimination. Generation of this list is
quite expensive in terms of computer time, but it is more
than justified when linear systems of the same structure
should be solved several times (as in iterative solution of
chemical process models). This method has been suc-
cessfully implemented in different types of process
computation problems [6].
Shacham and Kehat[481 introduced a solution method
for linear systems which is based on tearing of the
system. This method can efficiently utilize the sparse
storage scheme, since it requires only row-wise scanning
of the matrix, while the matrix structure remains un-
changed during the computation; The method was used
successfully in solution of sparse systems containing up
to 500 equations[56], but has not been implemented for
process simulation as of yet. Details of this method are
given in Appendix B.
PIVOT SELECTION AND MINIMIZATION
OF FILL-INS
When the Gauss-elimination or one of its modifications
is used for the solution of a system of linear equations in
process simulation, the matrix of coefficients should be
reordered in order to achieve numerical stability and to
minimize the number of fill-ins generated.
The numerical stability of an elimination method can
be achieved by bringing the elements of maximal ab-
solute value into the main diagonal (pivot). Minimization
of the fill-ins is more complicated.
The problem of fill-in generation can be demonstrated
with reference to the largest irreducible subset shown in
Fig. 6. If the elimination is carried out in the order 5,6,7,
8, II, 12, 9 (row numbers), only two new nonzero ele-
ments will be. generated in the upper tirangular part of
this matrix. But if the elimination is carried out in the
order 12, 11, 5, 6, 7, 8, 9, all of the upper triangular part
of this matrix (except one element) will contain nonzero
elements. This is undesirable since the fill-ins require
additional storage space and additional arithmetic opera-
tions.
Several algorithms for pivot selection and fill-in mini-
87
mization are described in the literature (see for
example[57]), but a few of them were tested in large-
scale process simulation problems [6,58,59].
A simple algorithm which was highly recommended by
its developers (Westerberg et al.[6J) can be described as
follows.
Let us assume that the pivot element has been selected
for i rows and that the coefficients of the elements
x,, x,, . . . , Xi have been selected as pivot elements. The
Gauss elimination process is carried out using these
pivots, and pivot element number it I should be selec-
ted. Let us denote Si+I as the number of non-zero
elements in the row in which the pivot element candidate
is located, and yi+l as the number of nonzero elements in
its column (not counting elements in the first i rows). The
next pivot is selected as follows:
1. Select a possible candidate by minimizing (St+, -
I) x (X+1 - 1).
2. Check whether the element so selected is greater
than a specified minimum value; if not, eliminate this
variable from further consideration as pivot and go back
to I.
It was proposed[59] that pivot selection and fill-in
minimization be carried out symbolically the first time
the linear system has to be solved and that the com-
putation order be stored for later reference. The disad-
vantage of this method is apparent for strongly nonlinear
problems where the magnitude of the elements may
change considerably from one iteration to another. In
this case, the pivot element selected at the beginning may
obtain very small value later. The pivot should be tested
in every iteration and if it is too small a new pivot
sequence must be found.
Brandon[58] compared several pivot-selection and fill-
in minimization methods on the basis of computer time
used. His results showed that methods attempting to find
a computation order that gives the absolute minimum of
the fill-ins are very expensive in terms of computer time.
Simple algorithms, like the one described earlier, which
reduce the number of fill-ins, but does not guarantee
locating the absolute minimum, may require 10 times less
computer time than the complicated algorithms. Similar
results were indicated by Lin and Mah[57].
Even when using the more simple algorithms, the time
required for ordering is quite extensive. Ordering may
require 5-10 times more computer time than elimination
according to results that were reported by Lin and
Mah[57].
INITIALIZATION
To start the solution process, an initial estimate for all
the unknowns should be specified. Since, in the case of
EO flowsheeting program, we are dealing with several
thousands of unknowns, it would not be practical to ask
the user to specify these values, so they should be
generated by the computer.
Gorzynski and Hutchison[26] suggested that the non-
linear equations be converted into linear ones for the first
iteration. The conversion is accomplished by specifying a
value for the partial derivatives. For some types of
equations, this conversion is easier than estimating an
initial value for the unknowns; in other cases, however,
it can be more difficult.
We feel that the development of a systematic method
of generation of initial values is an absolute necessity for
making equation-oriented flowsheeting feasible.
88 M. SHACHAMet al.

THERMODYNAMIC DATA INTERFACE Table 2. Nonlineariteration methodsfor systemsof equations

Process flowsheeting requires the calculation of ther-
modynamic properties (mainly phase equilibrium k- No. Method References
values and enthalpies) for the different components at
different temperatures, pressures and compositions. There Newton-Raphson(NR) [32,36,63-67]
see additional
are estimations [60,61] of physical property evaluation
referencesin [2]
amounting to 75% of the computer time required for the Brovden’sOuasi-Newton 13.13.68-721
simulation of separation units. The excessive computer Shnbert’ssparse modification il4,73-751 -
time is required to give accurate results for a wide range of Broyden’smethod
of temperatures, pressures and compositions. Also, the Brown’smodificationof 176,771
correlation methods for the different properties have to NR method
be rather complicated; some of them may even require Relaxationand Continuation [78-W
iterative solution. Minimization D.811
The structure of the thermodynamic package is des-
cribed in detail elsewhere[3]. Here we would like to
elaborate more on the special requirements of the equa- not go into a detailed description of them. We will only
tion-oriented flowsheeting program regarding an inter- compare their relative merit as equation-solvers for an
face between the main program and the thermodynamic EO flowsheeting program,
package. An equation-oriented flowsheeting program Among the methods shown in Table 2, the Newton-
requires derivatives of the properties with respect to Raphson method is the most widely used in huge-scale
temperature, pressure, etc. The complicated ther- process calculation. It is used for computation of multi-
modynamic correlations cannot be analytically differen- stage separation processes [32,36,63-66] and pipeline
tiated. This difficulty can be overcome by using local network calculations[67], although it was utilized for
thermodynamic correlations that may have much simpler flowsheeting programs as well(21.
form, but are applicable for a relatively narrow range of This method is locally convergent, and its convergence
temperatures, pressures and compositions. is second order:
Leesley and Heyen[60] suggested the use of the fol-
lowing equations for local approximation of phase equil- lint (Jlrl;+l = C,
(12)
ibrium k-values: k- llxt-x*11
Inf=a,InP,(T)ta,-a*InP, (11) where x* is the solution, C is a constant and (I*)(
represents some norm of the vector.
where P, is the vapor pressure of a reference com- For our purposes, second-order convergence means
ponent, T is the temperature, P is the pressure, and aO, that close to the solution the number of correct
a, and a2 are constants that can be calculated using three significant digits of the unknowns is multiplied by two in
accurate sets of k, T, P provided by the thermodynamic every iteration.
package. Leesley and Heyen[60] reported very high ac- The following disadvantages of the NR method are
curacy using this equation in predicting the k-values for frequently cited:
low pressure and narrow ranges of temperature and 1. The matrix of partial derivatives has to be evaluated
pressure. It is not known, however, how accurately the in every iteration.
equation may predict derivatives of the k-value. 2. A system of linear equations has to be solved in
Barrett and Walsh[62] proposed similar models for every iteration.
vapor and liquid fugacity, activity coefficients, and liquid 3. Starting far from the solution the method may
and gas enthalpies. diverge.
Such local approximation methods should be made 4. It cannot be used when the Jacobian matrix is
part of the thermodynamic data inferface of the EO singular.
flowsheeting program in order to reduce computation The necessity to calculate partial derivatives is the
time and to allow analytical calculation of derivatives. most severe limitation of the NR method in EO
Further investigation is required, however, in order to flowsheeting programs. If the derivatives can be analy-
determine how often the local approximations should be tically calculated, the NR method can be used; but if
updated, especially when a rapidly convergent solution most of the derivatives have to be calculated by numeri-
method (like the Newton-Raphson) is used. cal perturbations, the use of the NR method becomes
Another important function of the thermodynamic impractical in many cases.
data inferface is to allow the connection of different The Quasi-Newton-type methods were developed in
thermodynamic packages to the flowsheeting program. order to eliminate the necessity of evaluating the Jaco-
Different thermodynamic packages may be needed when bian matrix, which is instead approximated. The Quasi-
working with different types of compounds or extremely Newton method, according to Broyden[69], raised quite
high pressure or temperatures. The possibility of con- a bit of interest in the chemical engineering literature
necting different packages exists, for example, in the (see Table 2 for references), but it has not been im-
FLOWSIM program (Appendix A). plemented yet for large-scale flowsheeting problems.
As with the NR method, Broyden’s method is locally
NONLINEAR ITERATION PROCEDURES convergent. Its convergence, however, is only super-
The nonlinear iteration methods that can be used in linear:
connection with the EO flowsheeting program are shown
in Table 2.
Most of these methods are well documented in the
chemical engineering literature. For this reason we will
liip$f=o.
 Equation oriented approach to process flowsheeting
This means that the convergence is accelerated near
the solution, which is much better than the linear con-
vergence of, for instance, the successive substitution
method. But the convergence is usually slower than for
the NR method.
Broyden’s method actually updates the inversed
Jacobian matrix so that there is no need to solve systems
of linear equations for every iteration. There is one
drawback to this method. When used for solution of
large scale systems, the approximate to the inversed
Jacobian tends to be a dense matrix even when the
Jacobian matrix is very sparse.
Schubert’s [75] modification of Broyden’s method
shares the local and superlinear convergency of this
method[74], but it updates the sparse Jacobian matrix
instead of its inverse. Mahalec et a/.[141 have recently
tested this method in small flowsheeting problems with
favorable results.
We see the most serious limitation of the Quasi-New-
ton methods, for implementation in EO flowsheeting
programs, in the way the first approximation for the
Jacobian is calculated. The use of numerical perturbation
is mostly recommended for this purpose, but this ap-
proach is impractical for a large-scale system containing
several hundreds or thousands of variables. Several ap-
proaches have been proposed to overcome this
difficulty [ 141:
1. Using an identity matrix as an initial estimate of the
Jacobian.
2. Using diagonal perturbation (assuming that the
Jacobian matrix is diagonal).
3. Using diagonal perturbation for some of the vari-
ables and full perturbations for the rest of them.
No mathematical analysis of the convergence of
Quasi-Newton methods using such initial estimates has
been yet carried out, and the uumerical experience with
them is very limited. It is difficult to say at this moment
whether this modification of the Quasi-Newton methods
may make them more suitable for use in an EO simu-
lator.
Brown[78] proposed a completely different approach
for reducing the computational effort associated with the
NR method. According to this method only the upper
triangular part of the Jacobian matrix is used; therefore,
only about half of the partial derivatives should be
evaluated and there is no need to solve a system of linear
equations in every iteration. The method also retains the
quadratic convergence property of the NR method.
Seader and Sontag[77] have discussed Brown’s method
and some of its modification. They tested it on a small
recycle system, but could not come to a clear conclusion
regarding the superiority of this method over the NR
method.
The difficulty to converge from bad starting points was
cited as another limitation of the NR method. The con-
tinuation- or relaxation-type methods were quite suc-
cessful in overcoming this limitation. Using these
methods, the system of nonlinear algebraic equations is
transformed into a system of differential equations which
is then “integrated” using an implicit integration method.
At each integration step a modified form of the algebraic
system is solved using the NR method. Convergence can
be always achieved by reducing the step size of in-
tegration. It should be kept in mind, however, that step
size reduction increases the computational effort.
Ketchurn adopted this method for distillation
computation and solved in 15 iterations an intercon-
89
netted distillation system with 4 components and a total
of 47 plates. Shacham [SO] solved several steady state
reactor problems using a more general form of this
approach. Johnson[78] used a similar method to solve a
counter current, heat exchanger, energy balance prob-
lem. The high degree of stability in convergence that can
be achieved using this method can certainly be of great
value for an EO flowsheeting program.
If the Jacobian matrix is singular the NR method
cannot be used, since the Jacobian cannot be inverted. It
was proposed [28] that the Marguard’s algorithm be used,
since it combines the NR method and the steepest
descent minimization method. For this method, Eq. (7) is
modified:
(JkTJk t AJ)Axl,= - Jkf(xk), (14)
where Ax, = xk+I -xk and h is a scalar parameter. For
A = 0, Eq. (14) is identical to the NR method, but in-
creasing the value of A changes the direction of the
movement toward the steepest descent direction. West-
erberg and Director[81] modified this method in order to
eliminate the necessity of solving a linear system of
equation with JTJ as coefficient matrix (since this matrix
may be more dense than J alone) and proposed to find
the best value of A by a single variable minimization.
None of these minimization methods have yet been
implemented for large scale flowsheeting problems. It is
well known, however, that the convergence of the
steepest descent method is much slower than the con-
vergence of the NR method.
A more serious question regarding the use of these
“singularity safe” methods is whether they can be used
without first investigating the cause of the singularity.
Singularity is most often the result of badly posed equa-
tions or input data sets. In this case, it is much more
important to correct the cause of the singularity than
trying to find a solution that cannot be correct, since the
model is incorrect in the first place. Another frequent
cause of singularity is divergence during the solution
process. When one or more of the variables approaches
infinity, the Jacobian matrix most probably will become
singular, and switching to the steepest descent method
will not help.
REPORTGENERATION
The report generated by an EO flowsheeting program
is not different from the report generated by a modular
program (Appendix A). The structure of this report is
well documented (see, for example, [3]).
When a converged solution cannot be obtained, there
is a major difference between the two types of programs.
The final values obtained from the modular simulator in
this case may contain useful information regarding the
cause of the nonconvergence. Because of the different
solution methods used in the EO program, nonconverged
results will be very difficult to interpret, and the typical
user (chemical engineer with no background in numerical
analysis) will not be able to extract useful information
from them. This problem can be eliminated, however, by
using an appropriate solution method (such as the con-
tinuation method).
5. SUMMARYANDCONCLUSIONS
In this article the current state of the art of EO
flowsheeting programs was reviewed and the techniques
associated with this type of programs described.
90 M. SHACHAMet al.
It was shown that this approach has already acquired
some stature in certain types of flowsheeting problems
such as linear material balances and multiple distillation
columns. The feasibility of using EO programs for more
general problems has been also demonstrated.
Implementation of EO programs for the solution of
large scale optimization or design problems will require
development of technology in the following areas:
1. Data input to the flowsheet will need to be verified
for correctness. The user should be advised as early in
the simulation process as possible of the identification of
errors which cause the resulting mathematical model to
be either under or over determined. A degree of freedom
analysis of some sophistication appears to be called for.
2. The ordering of the equations (or the units) in a
large system of equations is a critical factor in obtaining
an economic solution. Simultaneous pre-ordering of the
equations appears to be a better approach than employ-
ing a sparse matrix pivot strategy during the elimination
procedure. The special “bordered block triangular”
structure of the Jacobian matrix[73,82,83] suggests the
strategy to be developed.
3. The Jacobian matrix will have to be represented
using a sparse matrix notation if the large systems of
equations are to be solved efficiently. Although several
such methods are available, it would appear that the row
directed methods are the most promising. A row directed
sparse matrix elimination method is therefore also
required.
4. A systematic approach to initialize the vector of
unknowns needs to be developed. The initial guesses for
all of the unknowns must result in stable and rapid
progress toward the problem’s solution. The user should
not be burdened with this task.
5. At present, the Newton-Raphson method using
analytical derivatives seems more suitable for im-
plementation in EO flowsheeting programs than any of
the Quasi-Newton methods. In order to improve its
stability, a continuation-type version is recommended.
The use of this method can be feasible only if most of
the partial derivatives are calculated analytically.
6. A standardized thermodynamics interface should be
used in an EO program. One of several different ther-
modynamics packages could then be connected to and
used with the EO program. This would also allow a
flexible thermodynamics package which would supply
several methods of calculation for each property to be
interfaced with the EO program, one at a time, without
the need for modification of the EO program.
Most of the technology mentioned in the above con-
clusions already exists. Additional development is
required. The first generation of truly functional EO
programs for chemical process flowsheet simulation will
need to address all of the above desirable features of an
EO program. The FLOWSIM package described in Ap-
pendix A is an example of an attempt to arrange the
existing technology into a working EO program.
Acknowledgement-The financial support of the Control Data
Corporation to the UCOM Computer Aided Design project is
sincerely appreciated.
NOMENCLATURE
Symbols
f vector of implicit functions
F vector of explicit function
I unity matrix
J matrix of partial derivatives, Jacobian matrix
k oressure droo coefficient
k phase equilibrium coefficients
M occurrence matrix
mij element of the occurrence matrix
n number of rows and columns in the occurrence matrix
n" number of process units
number of tear streams
nt
nc number of variables per tear stream
4 flow rate
pressure
p' vapor pressure of a reference component
d product of several transformation matrices
T temperature
T transformation matrix
x vector of variables, input stream to a unit
Y output stream from a unit
Subscripts
i number of unit
i number of stream associated with a unit
k iteration number
Greek symbols
/3 exponent
A scalar parameter
REFERENCES
1. E. M. Rosen, Steady State Simulation Review. Paper presen-
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APPENDIXA
DRSCRlFTlONOFFLOWS~,AN~~WS~~GPR~~M,
UNDERDEVEUIPME~ATTHEUNIVERSITYOFCONNECTlCUT in conjunction with Simulation Sciences 100 modular flowsheet
AI.DEYELOPMRNTPRILOSOPHY
Development of a fully equation-oriented flowsheet simulator Houston and Minneapolis.
was begun at the University of Connecticut in February 1975.
The development was inspired by the lack of success of most
modular flowsheet simulators at that time, as well as the im-
plementation of a new sparse matrix solution algorithm[58] specified, and that sufficient data are introduced to be able to
capable of solving several thousand equations without the aid of solve the Bowsheet.
virtual computer memory.
The development was to take place in 5 stages:
1. An equation-oriented steady state chemical process
flowsheet simulator.
2. Addition of operating condition type behavioral equations. design or each of the units pictured. The question and answer
3. Addition of design equations.
4. Addition of optimization (or redesign) capability.
5. Modification to allow unsteady state simulation.
Each of these development stages was to result in a fully
operational computer package, the capabilities of which would
grow from stage to stage. The first three stages reflect a method
of increasing the mathematical complexity of the models as well
as the physical dependence of physically real constrains.
Stage 1 contains the basic equations describing the rigorous
formulation of the model of a given unit operation in terms of
conservation equations and characteristic unit behavior.
Stage 2 allows for the inclusion of operating conditions that
alter the characteristic unit behavior. In general, these include
thermodynamic restrictions such as adiabatic, isothermal and/or
isobaric operation, plus various split (ratio) and driving-force kinds
of arguments.
Stage 3 includes the use of design variables and equations that
determine operating conditions (parameters), which, in turn,
modify the unit’s characteristic behavior.
Stage 4 is intended to allow the user to specify certain operat-
ing and design objectives and have the design and operating
conditions necessary to meet these objectives determined by the
flowsheet simulator. Differentiation between this task and that of
Stage 3 is necessary because this “redesign” capability may alter
the type and the number of equations which describe the
Aowsheet.
Stage 5 is possible in this approach to flowsheet simulation
because of the unique solution algorithm used to solve the
resulting sparse matrix problem, as well as the equation format
used. One additional equation per process unit (or stage) is
required, but the remainder of the equations can be altered from
algebraic to differential (as is warrented) by changing a desig-
nator flag associated with each equation.
A2.SIMULATOR STRUCTURE
FLOWSIM differs markedly from both the modular flowsheet
programs, and the early equation-oriented flowsheet program
oatterned after the modular form. FLOWSIM aonears like a
modular approach to the user. For instance, all process units are
in the form of easily identifiable unit operations which the user
may link together to construct a model of a chemical or physical
process.
Until all intermediate tasks required in an equation-oriented
solution are complete, the internal workings of the FLOWSIM
simulator are entirely different from those in a modular simula-
tor. FLOWSIM then again takes the appearance of a modular
approach to complete the report generation phase. FLOWSIM’s
stages of defining setup, solving and displaying the results of a
flowsheet simulator are shown in Fig. 3.
Data input and verification
The first stage in this simulation requires input similar to the
input of other chemical process flowsheet simulators. An ad-
user may construct a schematic diagram of the process to be
simulated using a library of available units. The user directs the
pictures of the units desired to relative positions on the graphics
terminal screen. Stream lines are then constructed on the screen
to connect the units in the way the user desires. This graphics
system, GODAS V2.0, was developed at the University of Con-
necticut and Control Data Corporation; it is currently being used
simulator, and is marketed on Control Data computers based in
The user may also describe a flowsheet using batch input.
Batch input from the user goes through a verification scheme to
insure that the process units and all streams are correctly
The graphics system has its own verification scheme, and so
the one in the simulation package is bypassed. Also, the graphics
system has built into it the capability of asking questions about
the Aowsheet being constructed and about the operation and/or
session is set up to ask the user only for the information that is
required. Superfluous questioning is avoided.
This method of the equation-oriented approach also lends itself
 Equation oriented approach to process flowsheeting
to the concept of macros. A macro is a combination of unit
operations arranged into a mini-flowsheet to create a new process
unit. The user may use any of the system-defined macros, or
create his own.
For instance, a macro containing the description of a triple
effect evaporator can be created and inserted in the flowsheet.
The macro is treated just like any of the simple unit processes
until the program moves from the Stage 1 modular appearance to
the Stage 2 equation orientation.
The macro then expands into a full set of descriptive equations
of the smaller unit operation which define the macro. This ability
to group sections of a plant together into a single “unit” (macro)
without losing any of the rigorousness of the definition allows
complex flowsheets to be built conveniently from larger blocks
of units.
System of equations generation
The verified description of the flowsheet from the first stage is
fed to the second stage in three files of data. These are:
1. Unit Description File.
2. Stream Description File.
3. Flowsheet Design and Operating Characteristics File.
The second stage contains two passes through each of these
files. The lirst pass allows rearrangement of the stream descrip
tion fde to streamline later operations. During this first pass,
stream and equation reference numbers associated with both the
streams and units are developed.
Multistage units are expanded stage for stage where rigorous
stage-to-stage calculations have been indicated by the user. A
newly reordered stream file is created and written.
Data files are rewound and a second pass is performed in
which all the equations are written. Each unit operation can be
described by a number of conservation, rate, and equilibrium
equations. These equations will normally be required regardless
of any real or idealized constraints on the design or operation of
the unit. Other equations are required to completely determine
the behavior of the unit operation. The number of degrees of
freedom varies from unit to unit, but can easily be determined
and programmed to be sensed automatically. The degrees of
freedom to be. resolved are classified as one of three types of
equations:
1. Unilateral specification.
2. Operating condition specification.
3. Design specification.
Unilateral specification means that a state variable describing
the condition of a stream is specified, i.e. temperature is set for
500°K or pressure is set at 17 pascals.
Operating conditions specification allows for the description of
certain behavior for the units operation, e.g. adiabatic, isother-
mal, etc. This specification in turn affects the output stream
variables resulting from the unit’s operation.
Design specification places the unit’s design as a controlling
factor in the unit’s operation and therefore the outlet stream
variable values. Each level of specification brings the simulation
closer to a model of the physical system being simulated.
Additional complexity is introduced when the information in-
put to the flowsheet being modeled is not the material input to
the physical process. This situation results in the possibility of
one unit being underdetermined and an adjoining unit (not
necessarily adjacent) being overdetermined, but still yielding a
fully determined and solvable flowsheet. This is perhaps the
greatest advantage of an equation-oriented simulator over its
modular counterparts.
Internal specifications that are valid but unacceptable in a
modular system are fully acceptable in an equation-oriented
simulator. This would allows, for instance, the outputs of a
flowsheet to be specified, and the inputs calculated.
Verificationof the system of equations
This stage reviews all of the equations generated in the pre-
vious stage. A hierarchy of equations is developed and the initial
scan of the generated equations flags one of three conditions:
1. A determined system.
2. An underdetermined system.
93
3. An overdetermined system.
The equations generated are converted into a sparse matrix
topology. The topology is analyzed and the equations are reor-
dered in an attempt to create a matrix with a nonzero diagonal,
given the order of the variables in the solution vector. Equations
are ordered to ensure that each equation contains an element
corresponding to the numerical position (row of that equation in
the matrix).
A system of equations is considered determined when a matrix
with a valid diagonal is found. A system is underdetermined
when either there are fewer equations than variables, or it is
impossible to arrange sufficient equations in an order that yields a
valid diagonalized matrix.
The condition of overdetermination is also feasible. Equation
hierarchy, however, may allow for the elimination of enough of
the equations in the overdetermined system to yield a determined
system. This will occur unless there are ambiguous equations
generated because of earlier user instructions.
When a set of equations is ordered and verified as representing
a determined system, the equations and corresponding data are
written to a flowsheet description file for transfer to the solution
stage. A separate file containing the order sparse matrix topology
for the system is also written and passed.
In addition, a main FORTRAN IV program is written indicat-
ing the amount of storage required for the simulation of the
flowsheet. This main program will be compiled and loaded to
execute the next stage of the FLOWSIM Aowsheet simulator.
System initialization
Several items of importance are accomplished during the in-
itialization step. Fist, the sparse matrix topology of the equation
set is read into the solution algorithm from the matrix topology
file written by the previous stage. This task also includes genera-
tion of the fill-in matrix elements required to solve a general
sparse matrix problem.
The second event is the initialization of data storage for the
physical property constants required by the user’s choice of
thermodynamic correlations. The thermodynamic data base lin-
ked with this simulator minimizes the amount of computer
storage and time required for physical properties generation,
although any data base can be linked to the simulator by pro-
gramming an interface routine to match subroutine call names.
The third event in the initialization procedure is the initial
filling of the matrix elements with a special set of coefficients to
insure a stable starting point for further calculations. The parti-
cular procedure here is still proprietary and therefore, we will not
discuss it further other than to say it is the key to obtaining a
valid matrix solution starting vector.
Thermodynamicinterface
The thermodynamic calculations and the routines that generate
the physical properties used by them are kept as separate items.
At the beginning of each matrix solution step, the state variable
data for each stream is located and analyzed. The proper calls to
the thermodynamic calculations routines, which determine the
state of the material in the stream (if required), are executed
based on the results of this analysis.
The thermodynamic routines then call the physical property
generation routines as required through the physical property
interface routine. The presence of the interface routine allows
the simulator to be linked to any physical property generation
package of the user’s choice. The interface routine call state-
ments can be altered by the user to meet his or her needs.
The important physical data returned through the ther-
modynamic routines is stored in vector form in space used by the
matrix solution algorithm. After each solution, this space is not
being used while physical properties are being calculated and it is
taken advantage of to reduce overall storage requirements. Data
on each stream from the flowsheet description file is also read
and placed in matrix space for later use.
Date fill-in
After all physical properties are calculated and stored, the task
of entering the value of the matrix elements (partial derivatives)
94 M. SHACHAM et 01.

ana the augmented vectors is undertaken. Data fill-in is done Let us rewrite Eq. (B2) and define j(x,):
equation by equation, with each equation’s code identifier being
retrieved from the matrix space used for storage. The equation x2= S-‘(b, -TX,) (B3)
code directs the program to the correct set of instructions to
calculate the right partial derivative value to place in each f(x,) = F,x, + F2x2- br (B4)
element in the equation. This task is accomplished in one FOR-
TRAN IV subroutine about two hundred (200) lines long for all where f(x,) is a vector of m functions.
equations used in all units. The system consisting of Eqs. (B3) and (B4) can be solved as
While data fill-in is being accomplished, automatic checks for follows:
singularity or other matrix difficulties are also being done. Trou- 1. Assume an initial value for the tear variables (x10).
ble flags are tripped and appropriate action is taken to avoid an 2. Compute x2’ from Eq. (B3), (note that this can be done by
anticipated problem during the actual solution of the matrix. substitution since S is lower triangular).
These checks ensure that the matrix will remain positively 3. Compute f(x,o) from Eq. (B4).
definite, and progress towards a steady state solution will pro- 4. Compute Vf(x,“) where Vf(x,‘) is the mxm matrix of partial
ceed rapidly. derivatives of f(x,) with respect to x, (the method of calculating
this matrix is given below).
5. Use Newton iteration to compute
Matrix solution
The matrix resulting from data fill-in is decomposed into a x,’ = x,a - Vf(x,4_‘f(x,0). (B5)
Crout L-U set of factors with the IMP solution package[58].
Developed with full sparse matrix capability, IMP has proven an 6. Compute x2’ from x2’= S-‘(b, -TX,‘).
excellent and flexible tool for solving large matrices. For in- 7. The vector (x,,, x2’)is the solution of system (Bl).
stance, IMP will solve up to IO,000equations of the type typic- The matrix of partial derivatives is calculated numerically
ally found in flowsheet work in the central memory of a CDC column by column by setting b = 0; x,, x2,. . , xj_,xj+,, . . . , x,,, =
Cyber 175. Addition of the virtual memory option for IMP or 0; xi# 0, calculating f(x,) using Eqs. (B3) and (B4) and then the
solution in a virtual memory computer theoretically removes all derivatives from Eq. (B6)
limits from the number of equations that can be solved in a single
matrix. afi_fi(x,)
ax, xj .

Convergencealgorithm The use of this algorithm requires (m + I) times of computation

The equation-oriented method of flowsheet simulation has its
major advantage in that the major nonlinearities that occur, do so
because of the nonlinear nature of thermodynamic properties.
The iterative convergence required here is used for the purpose
of successive linearization of physical property values. Each
better estimate of the stream flow state variables allows a more
accurate appraisal of the physical properties exhibited by the
stream.
Batch report generation
A batch report generator lists the steady state results by
process unit and by stream. The units description is read from
the flowsheet description file and displayed in an appropriate
format. All streams in and out of the unit are listed along with a
simple mole (mass) balance to check for unit convergence. The
of the system (B3) and (B4) and solution of an (mxm) linear
system of equations. (In Eq. (BS)).The storage requirements are
mainly the sparse storage for the matrix A and storage for the
mxm dense matrix of the derivatives.
Since the matrix A remains unchanged during the solution
process (after the rearrangement) and only row-wise scanning
operations have to be carried out, a “systematic packing” storage
scheme can be used.
The use of this algorithm and the method of storage are
demonstrated in the following example:

! 111
r1
report generator provides a self-check to make sure that all the
correct equations were generated and used. Inconsistencies Xl 100 0 6 ctla No.

detected are listed to alert the user of problems. 0 3 -1 -cmff.

"2
x3= o 5 -1
The stream description is also available with each stream and
0
4
-10 -1
-I
-10
4 -1
-14
0 -10o-1
4-l -I0
0 4 d
-14,
0 100 -6--f.
its state variables listed. X4
0 0 3
X5
0 3 4
%
6 -1

SHACAAMANDICERAT'S[48]
APPENDMB
DIRRCTMETRODFORSOLUTIONOF
LARGESPARSESYSTRMSOFLINEAREQUATIONS
After rearrangenent:
var. No.: 3

Fq.
6 -1
5

-1 / 4
6 2

0 0
4 I

0 x3 0
II
_1__-1..

6
0
5

2
-1
4
5

-1
3 4 o;-I -1 0 0 0
3.
The linear system of equations 5 0 41-I -1 -1 0 x5 0 A_--1
4 0 -1 ; 0 0 4 -1 x2 100 0 4
5 -1
Ax=b (Bl) 1 0 0; 0 -1 -1 4 x4 100
4 4
2 -1 -1 ; 0
l----------l!
4 0 -1 x,
1 i-l 1 -1
is restructured by tearing so as to arrive at the following
equivalent system: Row-ui se pKti”g” storage > _Z_:lOO
0 1I
2 -1
4 -1
W) 14
Variable ti0.-_7_~po

where x, E R” and x2E Rnmmare subjectors of x, b, E Rnem and ounnyelement~ 0 2

3 -1
b E R” are subvectors of b, S is an (n - m)(n - m) lower trian-
5 -1
gular submatrix of A with non-zero main diagonal; T, F, and Fr 6 4
are (n - m)xm, mxm and mx(n - m) submatrices of A, respec- 1 -1
tively. :
 Equation oriented approach to process flowsheeting 95

Calculation of

I! (Li'land
2-
vf(zs,)'

, 6
1 114 I 0 1.762

i ,I4 1 , 1 1.266

5 -1 0.5 0.2! 0.25 1.762

.___ __ ___. ___ ._____
13
3 4
5 -1
z -1 3.5 3.7'
5 -0125 4.266
.__. _ __ __- __. .___--

3 5
5 4
6 -1
2 -1
P -1 0 4 4 6.096
___. _ __ ___ __. ______

D 4
5 -1
4 4
1 -1 -10, -16 -1:
7 -100 CL!= b=(
*i*i.i:: _i: iii=ii iiiiii !._!
_._.:&;;I

0 1
2 -1
If
4 -I "'1; r
fl' 1x5
14 .5137.5 !zt75 ~6.25
7 -100
___. _ __
(p = 0)
__
:$ = !
_ _
ax3 = 3.762 .,x5 = 13.266

0 2 x; = 1 + 3.762 = 4.762
3 -1
"fi ;fi x; i 1 + 13.286 = 14.266
5 -1 f2= ax3 1%
6 4 113 M. 17. Calculation of 5:
1 -1
-

CACE Vol. 6. No. 2-B