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Abstract-A computer method is presented using stage by stage component material balances and
nonideal vapor liquid equilibria to calculate the minimum stages for a given key component split in a
multicomponent distillation. The calculated results also include an overall material balance and the
distillate to feed ratio. These results are useful for optimal distillation column design.
stage calculation for multicomponent systems In the Lewis and Matheson [ 131 algorithm one
has been published to the author’s knowledge. A estimates first the bottoms composition and then
conventional distillation rating program could be calculates compositions up the column with the
used for computing the minimum stages, if the bubble point method. Their method is not used
user could overcome the following difficulties: in this work because estimating the feed stage
composition is easier as well as better in reducing
(1) Truncation error increases as the reflux
the truncation error than estimating the bottoms
ratio increases;
composition. (See Ref. [4] for a discussion of
(2) The number of stages and the distillate to
error buildup in a Lewis-Matheson approach.)
feed ratio must be searched to obtain the desired
(4) Find the fractional number of stages to
separation.
match the desired split.
In this paper an algorithm is presented. It is (5) Calculate D/F to satisfy the overall com-
designed to calculate rigorously the minimum ponent material balances.
number of stages for multicomponent, nonideal (6) Use the 0 method to reduce the deviations
systems. For a given key separation, the pro- from the specified key component splits.
gram calculates the minimum number of stages (7) Revise feed stage composition.
(which may be fractional) above and below the (8) Speed up convergence.
feed, the distillate to feed ratio, the distillate and The problem is defined as follows:
the bottoms compositions. The solution is Given
equivalent to an asymptotic solution of a column zi;i= l,... ,n; x z.i= 1
with a finite feed as the reflux approaches infinity.
The result of the calculation with the appro- and
priate rule of thumb can then be used as an initial - N - -M
%f ,XL 7
estimate of the overall optimization study. In the
number of cases investigated in this work, the it is to find
rule of thumb predicted excellent estimates, so
Q;i= l,...,n,
that the subsequent optimization work was con-
siderably reduced. Xi-M;i= I,...,& (1)
1968
A rigorous calculation method in multicomponent distillation
The subscript i denotes component i, and the with a nonlinear one dimensional root finder sub-
superscript j denotes stage j which runs from program. The independent variable TF is varied
-M, the reboiler, to N, the condenser. Equa- until Eq. (10) is satisfied.
tions (2) are the material balance equations; Eqs. Equations (11) are then used to obtain the
(3) the equilibrium; Eqs. (4) the bubble point liquid composition of the stage above. The same
equations and Eqs. (5) and (6) the desired split. procedure is repeated until the heavy key com-
Variables are explained in the section on position on stage [N + 11 is such that
Nomenclature.
There are (2n + 3 + iV + M+ 1) unknowns in +,[N+ll < xHNc +$Nl (12)
(1) but only (2n+2+ N+M+ 1) equations in
(2)-(6). With Eqs. (2)-(6) the quantity (N + M) where the sumbol [ -1 denotes the function which
may be calculated but not individual values of N has a value equal to the largest integer value not
and M. One must define another equation to exceeding the argument in the bracket. The pro-
separate out N and M. The form of the arbitrary cedure is stopped also if N has reached a preset
equation is discussed in a later section on feed maximum to prevent a possible early runaway of
stage composition matching. the program due to poorly estimated XiF’s.
In the algorithm, after the initialization, Eqs.
(3), (4) are calculated in steps two and three; DEW POINT ALGORITHM
Eqs. (5), (6) in step four; Eqs. (2) in steps 5 and 6. For a given set of XiF’s the composition on
In essence the algorithm cycles between the stage F - 1 can be obtained by a dew point
equilibrium calculation and the material balance calculation:
calculation, searching for a set of feed stage
compositions. The equation that defines k is (13)
usually
and
YijPi*
-;i= = xiF/kiF-‘; i = 1, . . . , n.
k( =
l,...,n, ~.~-l
* (14)
P
where Since kiF--l is a function of XiF-l, the above
equations must be solved iteratively. The n+ 1
-yC= rj(Tj, xkj, k = 1, n) = liquid activity variables ~.~--l; i = 1,. . . , n and TF-‘, must be
coefficient for found which satisfy the Eqs. (13) and (7). Direct
component i. (8) iteration is used for the composition variables
pi* e pi*(Tj) = vapor pressure Of while a quadratic extrapolation method is used
component i. (9) for the temperature. This method, although not
the best, works for most of the problems, and it is
BUBBLE POINT ALGORITHM probably one of the more popular ones in use.
For a given set of XiF’sy the composition on Equations (13) and (14) are used repeatedly
stage F + 1 can be obtained by a bubble point down the column until
calculation:
XL[-M-ll < - -44 <
1 XL . x2-M’ (15)
i kiFxiF = 1 (10)
i=l
or M has reached a preset maximum.
and
x.F+l=kiFxiF;i=
1 l,...,n. (11) FRACTIONAL STAGE
To have the exact light key composition at the
Since kiF can usually be assumed to be only a bottom and the heavy key composition at the
function of XiF and TF, Eq. (10) can be solved top, the variables N, M, and D/F would have to
1969
HENRY H. Y. CHIEN
1970
A rigorous calculation method in multicomponent distillation
Equation (25) can be solved with a nonlinear The calculated xr,,, ‘s are then used in a direct
single variable root finder subprogram. or an accelerated iteration mode to force conver-
Equations (23) were first proposed by Holland gence. The acceleration method is discussed in a
[2] for convergence acceleration use in distilla- later section.
tion calculations. They may be derived by assum- Equation (27) is a simple way of defining a set
ing constant relative volatilities. 8 is equivalent of new xIF’s from a set of old xiF’s using the set of
to a temperature correction factor. If 8 is greater exit compositions from equilibrium and the set
than 1, it is equivalent to a raise in the average from the material balances. Undoubtedly there
column temperature. The standard procedure as are many other ways of defining the new XiF’s
proposed by Holland has been to adjust the 8 (or that would work equally well.
the average column temperature) in Eq. (23)
such that a prespecified D/F results. The cal- OVERALL CONVERGENCE AND
culated compositions can then be used to WEGSTEIN’S METHOD
accelerate the convergence. As mentioned previously, the calculated XiF
In our application, the specification is not on from Eq. (27) can be used in a direct iteration
D/F but on ~r-,~and zLPM.To satisfy the specifica- mode as the new estimated xiF for (10) and (13).
tion we will adjust the 8 (or the average column However, because each iteration involves very
temperature) such that either one of the following lengthy calculations, a convergence acceleration
conditions results: method is considered necessary.
Recently the method of Wegstein[ 141 has
Min [ (_fHN- iHN) 2+ (_fLmM
- iLeM) “1, been found quite effective in convergence accele-
e ration use. It has been found in [ 151 also that
or some limit or damping must be applied with the
(&yN-X/) - @-M-&-M) = 0. (26) Wegstein method for it to be effective.
The idea used in the Wegstein method is very
Results of using either one of the above two simple; the variables are treated as independent
equations were nearly the same in numerical of each other and each estimation uses linear
tests. Equation (26) is therefore recommended inter- or extrapolation after two points are avail-
for its simplicity. In brief, the procedure is to able in the (xtest, xc,,,) space. The equations that
solve Eqs. (25) and (26) with independent vari- give the next estimate are
ables D/F and 8 respectively maintaining the
general concept of using 8 to force a specifica- F
Xi.est,k+l =
F
qXi.est.k + ( 1 - dXtcaLk
tion. The original 8 method to fix a D/F can be (28)
q,_-Ln_
stated in terms of the general concept as search- m-l
ing D/F to force component overall material
and
balances and searching 0 to force D/F. In this
F F
context, the 0 method is a general convergence Xi.cal,k - Xi,cal.k-l
m,=
acceleration method. XL&k - c?st .k-I
1971
HENRY H. Y. CHIEN
The bounds for the Wegstein method are usually above criteria provides only an estimate of the
on m, such as: optimal feed location for the final design. Further-
more, the criteria should not be used if the feed
m = min (mmaxr m,) (29) composition lies in the regions defined by points
1-2-O or 3-4-O in Fig. 1, or if one component is
where mmax may be 0 or 0.5 for the easy prob-
used not only as the light but also as the heavy
lems and - 1 for the difficult ones. The bounded
key.
Wegstein method improves the stability of the
If the same component is used both as the light
iteration method and thus speeds up the conver-
key and the heavy key, the optimal feed location
gence. The solution is considered converged if
should be near the place in the column where the
mole fraction of the key component equals its
mole fraction in the feed. If the feed composition
lies in the region 1-2-O as point F on Fig. 1, the
line A-F represents Eq. (30), the line 2-B repre-
FEED STAGE COMPOSITION MATCHING sents Eq. (2) and the curve 2-C-B represents the
As mentioned previously, the total number of composition profile in the column. The intercept,
variables in Eq. (1) is one more than the total I, between the line A-F and the curve 2-C-B
number of equations in Eqs. (2)-(6). Therefore, defines the feed tray composition. Since the
only the combined value of (N+ M) may be curve 2-C-B intercepts line l-3 at points C and
determined uniquely. To determine the values of B, the criterion defined by Eq. ( 12) or (15) would
N and M separately another equation must be not work if the feed tray composition is any-
defined. where on the curve 2-C. In other words, it is im-
The additional equation is defined as follows: possible to obtain a solution for this problem
for liquid feed, using the algorithm in this work if the condition
F
in Eq. (30) is enforced. In such cases only N + M
XL ZL
-=-
(30) can be obtained.
XH” ZH There are cases in which the feed composition
is in the region 1-2-O but the intercept between
for partially vaporized feed,
the column profile and Eq. (30) is in the region
l-O-4. For these problems, a solution can
light key
xLF _ composition in the liquid feed
F- heavy key A
XH
composition in the liquid feed
1972
A rigorous calculation method in multicomponent distillation
usually be obtained but the relative feed location Table 1. Antoine constants for the example problem
will be either close to the top or the bottom that
its value as an estimate of the feed location in a PC(psi@ A B c
final design is small. Ho-butane 529% 5.611805 3870.419 409.949
N-butane 550.7 3.372 2247.1 303.0
FEASIBILITY OF THE SOLUTION Iso-pentane 483.0 7.897 8241.4 670.4
N-pentane 489.5 7.9295 8250.4 645.3
For a given pair of composition specifications N-hexane 440.0 5.705 4875.5 401.3
(%fIv,XL+), there exists a domain of feed com- N-heptane 3%.9 3.576 2917.4 242.3
position which would satisfy the material balance N-octane 362.10 5.309 4567.9 307.0
N-nonane 331.0 1144 12515.0 592.3
Eqs. (2). The domain may best be shown on a
triangular coordinate (Fig. 1). Equation (2) ln,$=A _B p”: Asia
defines a straight line connecting the lines e t+C t: “F.
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ill THIELE E. W. and GEDDES R. L., Ind. Engng Chem. 1933 25 289.
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[I21 FAIR J. R. and BOLLES W. L., Chem. Engng April 1968.
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1974