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In the computer simulation of steady state chemical of a large matrix. The dominant eigenvalue method (DEM)
processes, iterative calculations must be carried out of Orbach and Crowe (1971) was effective for multivari-
whenever the models are nonlinear and there are able problems, but the possibility of extending DEM to
recycle streams. If the recycle computation is done using two or more dominant eigenvalues appeared to offer
sequentially, that is, the individual process units even more effective promotion of convergence. Crowe
are computed one after another, one must guess et al. (1971) have given an elementary discussion of
starting values for the variables in some suitable set convergence problems.
of streams, called cut streams. Each iteration then starts This paper proposes a new method of convergence pro-
with a set of guessed values of cut variables x,, in the motion, called general dominant eigenvalue method
cut streams and produces a set of calculated values y,. (GDEM) which is an extension of DEM and which offers
The next iteration starts with a new guess x n t l obtained flexibility of use and more effective promotion steps.
from previous values of x and y. The theoretical development of the general dominant
The iteration is said to have converged to a solution if
eigenvalue method (GDEM) is presented, and it is com-
the guessed and calculated values of the cut variables
pared with other available methods on two example
agree to within some specified tolerance. Unfortunately
the achievement of convergence is often very slow so problems, Cavett’s flash problem and a simulation of the
Bayer alumina process.
that there is a decided advantage in having an automatic
means of accelerating progress toward the solution. While the proposed method was developed to promote
The previously available methods of convergence pro- the convergence of chemical process simulations, it can
motion have various limitations. Aitken’s method (1925) be applied to other problems involving slowly converg-
is applied only to single variables, and later modifications ing iteration. Examples of such problems are sets of
by Wegstein (1958), Kliesch (1967), and Graves (1972) nonlinear equations which arise from finite difference ap-
handle multivariable problems by treating each variable proximation of nonlinear partial differential equations or
separately. Other methods for multivariable problems from multicomponent chemical and physical equilibrium
(Henrici, 1964) require generation, storage, and inversion calculations.
CONCLUSIONS A N D SIGNIFICANCE
The proposed method of promoting the convergence, (1958) a-s modified by Kliesch (1967) and by Graves (1972).
GDEM, of iterative computations has been derived and GDEM can be incorporated in a computer executive
tested on two cases, namely the Cavett (1963) flash program for steady state simulation as a useful aid to
attaining convergence and can be used independently of
problem and a simulation of the Bayer alumina process.
the structure of the specific process under study. GDEM
GDEM was found to be a significantly more effective also has a potential use in other iterative computations
promoter of convergence than Orbach and Crowe’s which involve nonlinear algebraic equations and which
original DEM (1971) and than the methods of Wegstein are slow to converge.
Since Equation (11) cannot in general be exactly satis- method (GDEM) . An acceleration formula which is equiv-
A alent to Equation (19) was derived by Kovarik (1966) for
fied by any set of pj when v < m, in order to be consistent a known linear operator A in a Banach space. A similar, but
with Equations (8) and (9) we estimate the coefficients not equivalent, accelerator for iteration on linear equation
pj so as to approach most closely to equality in Equation
systems has just been presented by Kaniel and Stein
( 11) , namely, (1974). However, no comparison of their method with
I I I I 2 GDEM has been made.
In our studies, the order v was usually fixed in advance
A
and the estimated eigencoefficients ( i = 1, 2, . ., V ) were
evaluated from Equation (15) at each iteration. In the
Here 11 * 11 is the norm defined on the space H . Since original description of the DEhl (Orbach and Crowe,
Ax, + 0 as n + 00 when a solution exists, any norm (12) 1971), a promotion step was taken when the estimates of
also + 0. Usually one would choose either a Chebyshev the single dominant eigenvalue remained constant to within
(minimax) norm or one based on an inner product, such a prescribed tolerance. The obvious extension to several
as a weighted sum of squares. Clearly whatever norm is coefficients pi is to require that each one either remain
selected increasing v will in general improve the approxi- substantially and separately constant, or be less than some
mation (11) which will converge to exact equality as v + small quantity. This was done initially but had the effect
m. of making a promotion step the more infrequent, the
We used the inner product <*, defined in the space
a>,
greater was the number of pj evaluated. Indeed, it was
H as observed that the estimates from Equation (19) of x, on
successive iterations could remain essentially constant de-
so that A
]1Xp = <x, x> (14) spite quite wide variation in values of the /.L+
Thus, the criterion for taking a promotion step which
The matrix W would usually be the identity matrix or was finally adopted was to promote when estimates of the
positive diagonal weighting matrix, with weights related A
to the inverse of the magnitude of the cut variables. apparent solution x,(,) at iteration n did not change more
Then to estimate the pi, we take derivatives of the than a prescribed amount in the norm compared to the
A
square norm (12) with respect to each pk and set them next prediction x,(”+l), that is,
equal to zero, to obtain
A A
1) x,(~)II < L
i=O
tj bjk= 0 (k = 1,2,.. .)v) (15)
or alternatively
I I A x , ( ~ ) ( /~ (20)
where
bjk <AXn-j, AXn-k> (16)
where
A
Equation (15) can be solved numerically for the /.Lk by an A h
efficient elimination technique for equations with a sym- Axi A Xa,icn)/ X,,iCn)
metric matrix. A
At the end of iteration n, our object is to predict x,, the If a promotion step is to be taken at iteration n, x,cn) is
limit of the sequence {x,} and to promote the attainment usually used as the starting point for the next series of
of convergence by starting the next iteration ( n 1 ) with + iterations. Each series would culminate in a convergence
an estimate of x, instead of xnfl. Now by summing Equa- promotion step after some specified minimum number of
tion (11) over iand interchanging the order of summation, iterations until finally convergence was achieved or the
we obtain maximum number of iterations reached.
If Y = 1, Equation (19) reduces to
A A
i=n+l j=l i=n+l Xa = Xn 3. AX,/ (1+ PI) (22)
Then by telescoping the right-hand summation, we 6nd which is the original dominant eigenvalue formula of
Orbach and Crowe (1971) and for scalar x is Aitken’s S2
formula (1926). The only difference is that here, using
j=O I j=o definition (16) and Equation (15)
A A
Since we need Ax values for calculation of the pj, a more pi = - boilbii (23)
convenient form of Equation (18) is
whereas Orbach and Crowe (1971) used
TABLE1. CAVETTFLASH
PROBLEM:
EFFECTOF PROMOTERS
ON CONVERGENCE
No. of iterations to
No. of reduce 6 , s E
Total no. of promotion for E = Final value
Method iterations steps 1% 0.1% 0.01% of 6n, %
No promotion 70 - 16 43 - 1.0 x 10-2
Graves’ method 44 1 16 25 39 8.2 x 10-3
Kliesch’s method 45 1 9 37 - 1.0 x 10-2
GDEM, Y = 1 24 5 7 15 21 8.4 x 10-4
2 25 1 13 13 25 8.1 x 10-3
3 21 3 8 14 17 9.7 x 10-4
4 21 2 11 11 18 1.3 x 10-3
5 20 2 11 11 19 3.5 x 10-4
6 21 2 11 11 20 3.1 x 10-4
7 16 1 12 12 12 1.3 x 10-3
8 25 2 13 13 24 2.9 x 10-4
9 21 1 14 14 18 7.3 x 10-3
10 17 1 15 15 15 3.0 x 10-3
)t--)( NO PROMOTION
GDEM J = 1
D-4 lJ=2
A-.A v =5
'a
4
\
\
P'
\% \
% NO PROMOTION
/ GOEM 3 1 7
D--"
0-4 3=6 ,
&--A d = 10
70 60 70 7ocI
- 0 20 30 40 50
ITERATION NO., n A
Fig. 1. Effect of promotion on iteration of Covett flash problem:
0 100
ITERATION NO
200
~ n -300
relative error 6 n vs. iterotion number n. Fig. 2. Effect of promotion on iterotion of Boyer process: relative
error 6, vs. iteration number n.
using equal weights for all cut variables. The progress of tion several large eigenvalues very close together and to
the computations was followed using unit magnitude. Generally for larger values of v there were
fewer promotion steps taken, but the promotion was more
8, = I l h . . I 1 2 / 1 1 ~ . 1 1 ~ (36) effective. I t is striking that the effectiveness of promotion
to give a common basis for comparison of various Con- does not monotonically increase with the value of V. This
vergence promoters. II * 112 is the norm (13) with W = I. can be explained by the fact that there were several pairs
For the Bayer process, Kliesch's method was ineffective of complex eigenvalues with magnitudes close to unity.
because no promotion steps were taken. Graves' method Any choice of v which separates a pair of complex eigen-
was somewhat unstable and only made one promotion step values would violate the assumption that \Av\ > ) X V + i \ ,
at iteration number 270. The GDEM was more effective which leads to Equation (11).
One observes in Figure 2 that a promotion Step was
and the best performance was obtained with v = 6 or 10.
Indeed for Y = 1, the GDEM was worse than using no frequently taken when the slope of the graph was quite
promotion at all presumably because there are by computa- steep. Although this was not tried in these COmputatio~,
LITERATURE CITED
Aitken, A. C., “On Bernoulli’s Numerical Solution of Alge-
braic Equations,” Proc. Royal SOC. Edinburgh, 46, 289
A (1925).
where the norm is the same one used to estimate the pj. ., “Studies in Practical Mathematics,” ibid., 57, 269
The value of v would be increased by one if the upper (1936).
bound was exceeded and decreased by one if the lower Cavett, R. H., “Application of Numerical Methods to the Con-
bound was passed. In tests on the Bayer process with 71 = vergence of Simulated Processes Involving Recycle Loops,”
10-2, ~2 = no improvement over the best constant Proc. Am. Petrol. Inst., 43 (I11), 57 ( 1963).
value of Y was achieved, but the results were certainly Crowe, C. M., et al., Chemical Plant Simulation, Chap. 11,
better than for Y = 1. Prentice-Hall, Englewood Cliffs, N. J. ( 1971).
It would seem preferable on theoretical grounds to use Graves, T. R., “An Evaluation of Convergence Acceleration
Methods for Chemical Process Recycle Calculations,” P h D .
the same norm to follow the convergence as to estimate the thesis, Oklahoma State Univ., Stillwater ( 1972).
pj. However, it is more important to use norms which be- Henley, E. J., and E. M. Rosen, Material and Energy Balance
have smoothly so that the convergence will be achieved Computations, p. 508, Wiley, New York ( 1969).
without erratic variation of the norm being followed. Henrici, P., Elements of Numerical Analysis, p. 115, Wiley,
New York (1964).
Hoffman, T. W., “Simulation of the Bayer Alumina Process,”
CONCLUSION McMaster Univ., Hamilton, Ontario, report in preparation
A generally applicable procedure, GDEM, has been pre- (1974).
Kaniel, S., and J. Stein, “Least-Square Acceleration of Iterative
sented for accelerating the convergence of iterative calcula- Methods for Linear Equations,” J. Opt. Theory Appl., 14,
tions of the form of Equation ( 2 ) . GDEM has been tested 431 (1974).
on two problems and found to provide more effective con- Kliesch, H. C., “An Analysis of Steady-State Process Simula-
vergence promotion than other available methods. It .is tion: Formulation and Convergence,” Ph.D. thesis, Tulane
especially suitable for problems which are extremely slow Univ., New Orleans, La. ( 1967).
to converge. Kovarik, Z., “Convergence Acceleration of Linear Iterative
Processes in Banach Spaces,” Aplikace Matematiky (Prague),
11,266 (1966).
ACKNOWLEDGMENT Lyusternik, L. A., “On the Numerical Solution of Boundary
Value Problems of the Laplace Equation and Computation
The financial support of the National Research Council of of Eigenvalues by the Method of Networks,’”Trudy Matemat.
Canada is gratefully acknowledged as is the assistance of Dr. Inst. V. A. Steklooa, 20, 49 (1947). See Faddeev, D. K., and
T. W. Hoffman in providing the simulation programs used. V. N. Faddeeva, Computational Methods of Linear Algebra,
p. 500, W. H. Freeman, San Francisco ( 1963).
NOTATION Nishio, M., “A Study of Convergence Promotion in the Steady
State Simulation of Chemical Processes,” M. Eng. thesis,
A = (m X m) linearized iteration matrix, Equation McMaster Univ., Hamilton, Canada ( 1973).
(4) Noble, B. Applied Linear Algebra, p. 372, Prentice-Hall, Engle-
bjk = inner product, defined in Equation (16) wood Cliffs, N. J. (1969).
D = m-dimensional closed subset of H Orbach, O., and C. M. Crowe, “Convergence Promotion in the
f = continuous transformation: D + D Simulation of Chemical Processes with Recycle-the Domi-
nant Eigenvalue Method,” Can. J. Chem. Eng., 49, 509
G = forcing operator, Equation (2b) (1971).
H = any m-dimensional normed vector space Shacham, Xf., and R. L. Motard, “Applications of the Theory
I = identity matrix of Linear Recycle Systems,” paper presented at 78th Na-
m = number of cut variables tional Mtg. Am. Inst. Chem. Engrs., Salt Lake City (1974).
n = number of iterations Wegstein, J. H., “Accelerating Convergence of Iterative Proc-
v = block vector, Equation (33) esses,’’ Comm., Assoc. Comput. Mach., 1, No. 6, 9 (1958).
w = weighting vector, defined in Equation (28) Moiiuscript receiced August 9, 1974; recision receiced and accepted
w = positive definite symmetric weighting matrix, February 3, 1975.