Ind. Eng. Chem. Res.

1993,32, 511-518 511

Shortcut Procedure for Simulating Batch Distillation Operations

Suresh Sundaram and Lawrence B. Evans’
Department of Chemical Engineering, Massachusetts Institute of Technology,
Cambridge, Massachusetts 02139

A fast, accurate model for batch distillation simulation will be useful both in batch distillation
synthesis and in batch process design. A shortcut model using the Fenske-Underwood-Gilliland
(FUG) equations of continuous distillation design was developed. The model consists of stepping
forward in time using a first-order explicit integration scheme with a variable time step and solving
the FUG equations a t each time step. A large number of example problems were used for model
testing and validation. Agreement between the shortcut model and rigorous simulation was excellent.
The model is a powerful and computationally fast tool that can be used both in batch process design
and in synthesis of batch distillation systems.

Introduction ColburnandStearns (1941),RobinsonandGilliland (19501,

and Pigford, Tepe, and Graham (1951).
Specialty chemicals represent about 15% ’ of worldwide Huckaba and Danly successfullysolved batch distillation
chemicals production with approximately $150 billion with enthalpy balances in 1960 for a constant holdup,
produced annually. Batch distillation is one of the most adiabatic case. In 1963,Meadows presented the first model
widely used separation processes in the manufacture of of multicomponent batch distillation, and used finite
specialty chemicals. In contrast to continuousdistillation, differencesto solve the set of equations. Distefano (1968)
until recently there have been few computer tools available extended Meadows’ model and conducted a study on the
for computer simulation and optimization of batch dis- degree of stiffness of the differential equations. An
tillation. Batch distillations are performed based on trial efficient method to solve the equations was developed in
and error experience, and the operations can be far from 1981 by Boston et al. (1981). Their solution technique,
the economical optimum. There is a real need for which used an “inside-out”algorithm (Boston, 1980),was
systematic methodologies for the design and operation of demonstrated to be a robust and efficient method which
batch separations. This paper is part of an overall research could cope with the stiff nonlinear equations produced by
program aimed at developing improved design methods the integration formula. Their work has been incorporated
for batch processing. into a commerical batch distillation simulation package
In this paper, we present a simplified model for batch called BATCHFRAC.
distillation that is based on the Fenske-Underwood- Cuille and Reklaitis in 1986 extended Meadows’ model
Gilliland (FUG) shortcut equations of continuous distil- to account for chemical reactions. Ruiz (1988) described
lation design. The basic assumption is that, at any instant the application of the generalized dynamic distillation
in time, the batch column is identical to the rectifying model of Gani, Ruiz and Cameron (1986) to multicom-
section of a continuouscolumn. This permits the shortcut ponent distillation. Diwekar et al. (1991) presented a
design methods which have been successfully used in shortcut model based on the FUG method. The model
simulation of continuous distillation columns to be used was developed for two operating scenarios: constant
at every step in batch distillation. The model has shown overhead composition and constant reflux ratio. The
excellent agreementwith rigorous simulation results when constant overhead composition case was further classified
used for distilling multicomponent feed streams under into two cases, when all components have constant
the assumptions of constant molal overflow,and zero vapor, overhead compositions and when only one component has
and liquid holdup. a constant overhead composition. When all components
A shortcut model using the FUG equations was also have constant overhead compositions, the FUG equations
developed independently by Diwekar et al. (1991) for are used in a noniterative procedure to determinethe reflux
design of batch columns. This paper differs from Diwekar ratio profile to maintain the specified compositions. A
et al. by formulating the model in a form that can be used systematic comparison of their results with rigorous
conveniently to simulate an existing column. This paper simulation was not made.
also demonstratesthe validity of the model by an extensive
comparison with the results of rigorous simulation. Fenske-Underwood-Gilliland Method for Design
of Continuous Distillation Columns
Batch Distillation Simulation: Literature Review
Before describing the FUG method for designing
Seader (1988) recently presented an excellent review of continuous columns, some important definitions are
modeling of batch distillation. Lord Rayleigh was the first presented. The light key component (lk) is defined as one
to develop a mathematical relationship between the initial which is present in the residue in important amounts. All
charge to a still pot in simple batch distillation, the liquid components lighter than the light key are present only in
left in the pot at any time t , the liquid composition in the small amounts in the residue. The heavy key component
pot, and the vapor composition. Bogart, in 1937,developed (hk) is present in the distillate in important amounts. All
a design method for the case of constant overhead components heavier than the heavy key are present only
composition for distillation with a mounted column. The in small amounts in the distillate.
procedure for constant reflux ration was treated by Smoker At the start of the design, the feed flow rate, composition,
and Rose in 1940. Important investigations on the effect temperature, and pressure are known. Two key compo-
of holdup were made by Rose, Welshans, and Long (19401, nents and their splits between the distillate and bottoms
0888-588519312632-0511$04.00/0 0 1993 American Chemical Society
512 Ind. Eng. Chem. Res., Vol. 32, No. 3, 1993

-c.

Ne~ton,s

c
- Compute
~
Specified feed. vapor rite. number
of stages. reflux ratio of column

Solve F W quatiom:
- Guess minimumreflux ratio
- Compute minimumnumber of stages
W,i, /amin

Solve for minimum reflux ratio

+
Compute splits of all components
(Fcarke’r quation)
(Gillihd’s correlation)
( U d e m d ’ s equation)
(s): Reflux ratio = 1 0

a 0
0.4
0.6

0.2
0
0
,
:m0.4

50 100
*:m
(b): Reflux ratio = 25.0

0.2

0 50 100

1
Repeat
if stop criterion
i s unsatisfied
Take a small time slep

I
I
CIllcuLPte new fced mount m d compositions

I
0 ’
0 50 100 0 50 100
Figure 1. Shortcut model algorithm. %distilled % distilled
Figure 2. Comparison of shortcut model with rigorous simulation
are also specified. A preliminary estimation of the using BATCHFRAC. Binary separation: XF = 0.8 0.2; UAB 1.1;
distribution of the nonkey components is made. Column Nstg= 20 (+, component A (BATCHFRAC); X, component B
pressure and type of condenser are determined from bubble (BATCHFRAC);solid line is shortcut model).
and dew point calculations of the distillate and bottoms. (R): Reflux rntio = 1.0 (b): Reflux rntio = 25.0
The feed-phase condition can be calculated once the
column pressure is known.
‘ 7

ll++-
The next step in the procedure is the calculation of the Ij I I --===-l
minimum number of stages for the specified splits of the
two key components using Fenske’s equation:
‘hk,B \I
--
1r.n (’lk,D

A; 0.200 50 100

The minimum number of stages corresponds to the state

of total reflux. It is influenced by the presence of the
nonkey components only if they have any effect on the
relative volatility between the key components. I
Fenske’s equation is used again in the next step to
determine the splits of the nonkey components, by 0.6- 0.6 -
replacing lk and hk by any two nonkey components. If
the calculated splits are considerably different from the
w 0.4 - - w 0.4 .
ones estimated earlier, an iterative procedure is used.
Once the estimated and calculated splits of the nonkey
components are close, Underwood’s equations are used to
determine the minimum reflux ratio required to achieve
o 00 50 100 O 0 . 50 : L 100

the specified separation of the two keys. The minimum % distilled % distilled
reflux ratio corresponds to a column of infinite stages, Figure 3. Comparison of shortcut model with rigorous simulation
and the point at which this occurs is referred to as a pinch using BATCHFRAC. Binary separation: XF = 0.1 0.9; U A B = 10.0;
point. When all components in the feed distribute to both Nstg= 3 (+, component A (BATCHFRAC); X, component B
(BATCHFRAC);solid line is shortcut model).
the distillate and bottoms, a single pinch point is obtained,
and the separation is classified as a class 1 separation
(Shiras et al., 1950). If one or more of the components a class 2 separation, the minimum reflux ratio obtained
occur in either the distillate or the bottoms but not in will be an upper bound to the true minimum. This is
both, two pinch points occur in the column, and the because the presence of the nonkey components in the
separation is classified as a class 2 separation. pinch zone increases the difficulty of the separation, thus
For the rectifying section pinch point of a continuous increasing the reflux requirement.
column, the following equation can be written from mass For a class 2 separation, x , is not simply related to the
balances and equilibrium relationships: feed composition. The two equations devised by Under-
wood in this case are

For a class 1separation, X, can be directly replaced by “ij’i D

(4)
the feed composition ZF.If the above equation is used for 1J
 :m:m
Ind. Eng. Chem. Res., Vol. 32,No.3, 1993 513
(a): Reflux ratio = 1.0 (b): Reflux ratio = 25.0 (s): z p - 0 . 3 3 0.33 0.34 (b): zr-0.4 0.5 0.1

a 0.4
a 0.4
a
0.200 SO 100 0.200 50 100

Y -7
t/
w o,6K
o.8

0.4 I o,6k w 0.4

i
0 SO
J100 - 0
0 so 100
%distilled % distilled RC distilled c distilled
Figure 4. Comparison of shortcut model with rigorous simulation Figure 6. Comparison of shortcut model with rigorous simulation
using BATCHFRAC. Binary separation: XF = 0.4 0.6;a A B = 10.0; using BATCHFRAC. Ternary separation: (XAC = 2.0; a g c = 1.5; N8e
Nsts = 3 (+, component A (BATCHFRAC); X, component B = 20; reflux ratio = 10.0 (+, component A (BATCHFRAC); X,
(BATCHFRAC); solid line is shortcut model). component B (BATCHFRAC); 0,component C (BATCHFRAC);
solid line is shortcut model).
(a): o ~ c = 2 . 0osc=l.5 (b): o*c=6.0 o,gc=l.l
( a ) : O ~ c = 2 . 0Oec=1.5 (b): %c=6.0 0sc=1.2

0.8 1 0.8
0.8 1
'I

0.6
a o.6
0.4
a 0.4
0.6
a
0.4
0.2 0.2
0.2
0 0
0 so 100 0 50 I00 n
"0 50

""f
1

:::M :::w o'8M

0.8 -:.0 I

0.6 0.6
R 0.4
0.6
R
0.200

::M 50

%distilled
100 0.2
0
0

Figure 5. Comparison of shortcut model with rigorous simulation

50
%dictilled
100 0
0 50
cdblilkd
100
00 50

%distilled
100

using BATCHFRAC. Ternary separation: XF = 0.33 0.33 0.34;N 8 ~ Figure 7. Comparison of shortcut model with rigorous simulation
= 3; reflux ratio = 10.0 (+, component A (BATCHFRAC); X, using BATCHFRAC. Ternary separation: ZF = 0.4 0.5 0.1;N.Q =
component B (BATCHFRAC); 0,component C (BATCHFRAC); 3;reflux ratio = 10.0 (+,component A (BATCHRRAC);X, compOnent
solid line is shortcut model). B (BATCHFRAC); 0 , component C (BATCHFRAC); solid line 1
shortcut model).
Equation 3 is first solved for m roots of 8 where m is one
lees than the number of distributing Components. Qua- equation form of Gilliland's correlation is (Eduljee, 1975)
tion 4 is then written for each value of 8, and the m
equations are solved simultaneously to yield R m i n and the
splits of the distributing components.
The feed stage location can be located using the
At this point in the design, the minimum reflux ratio, Kirkbridge equation. The distribution of the nonkey
the minimum number of stages, and the splits of all the components at actual reflux is approximated to be close
componentsat totaland minimum reflux are known. The to that estimated by Fenske's equation at total reflux.
actual reflux ratio is generally established at some multiple
of the minimum reflux. The value of R I R m i n usually lies The Shortcut Model Algorithm
between 1.1 and 1.5. The number of theoretical stages for
the specified separation is then determinedfrom Gilliland's The shortcut model is made up of two nested loops, as
empirical correlation relating Rmin, N m i n , R,and N. One shown in Figure 1. For the outer loop, the differential
614 Ind. Eng. Chem. Res., Vol. 32, No. 3, 1993

Table I. Problem Description: Quaternary Feed

SeDaration
0.8l I I
column specification
number of internal stages 5 0.6
initial charge
feed comp (mole fraction)
100
Q 0.4
A 0.25
B 0.25 0.2
C 0.25
D 0.25 0
operation step specifications distill until 99% of 0 50 100
init charge distilled
Physical Property Models
component re1 volatility
A 2.0
B 1.5
C 1.2
D 1.0

balances for total mass in the pot and for each component
can be written as follows
dM -v 0 50 100
dt R + l % distilled
where Vis the vapor rate of the column and R is the reflux Figure 8. Comparison of shortcut model with rigorous simulation
ratio, and using BATCHFRAC. Quaternary separation: XF = 0.25 0.25 0.25;
N,, = 6; reflux ratio = 10.0 (+, component A (BATCHFRAC); 0 ,
component B (BATCHFRAC); X, component C (BATCHFRAC);1,
(7) component D (BATCHFRAC); solid line is shortcut model).

the actual reflux ratio. The final equation is that the sum
of the overhead compositions should be equal to unity.
An analysis of the degrees of freedom of the inner loop
system of equations was conducted. The total number of
equations are

Fenske's equation 1
Equation 9 can be integrated numercially after substituting Underwood's equations N-1
for dM from eq 6. For example, if first-order integration Gilliland's correlation 1
sum of X~,D'S 1
with at as the time step is used, dXi,B can be approximated
as (xy- x $ ) and dM can be approximated as (Mnew -
Mold). Equation 9 would then become The unknowns in this system of equations are

overhead compositions x ~ , ~ N
minimum reflux ratio 1
minimum number of stages 1
with
The number of equations and number of unknowns both
total N + 2. The system is thus a well-determined system
which can be solved. The equations can be simplified to
At the beginning of the distillation, the feed composition a single nonlinear equation in one unknown as shown in
(xfi = Zi,F) and the total mass of the feed (Mold)are the Appendix. It is solved using Newton's method for
known. Assuming a small positive at, the new pot which the required derivative is derived in the Appendix.
compositions and the new maas in the pot can be calculated
from eqs 10and 11,assuming the vapor rate of the column, Model Testing and Validation
the reflux ratio, and the overhead compositions corre-
sponding to the initial feed composition are known. The model was extensively tested on a number of
After each iteration of the outer loop, the pot compo- examples. The examples presented here fall into three
sitions and amount, the vapor rate of the column, the classes: (1)binary feed separations where feed compo-
number of stages, and the reflux ratio are known. The sition, relative volatility, number of stages, and reflux ratio
inner loop uses the FUG equations to compute the were systematically varied; (2) ternary feed separations
overhead vapor compositions from these given values. with the same variations as the bindary examples; (3)
Fenske's equation (eq 1) is used to determine the specific multicomponent examples with varying reflux
minimum number of stages for the system. For batch ratio policies. In each case, the separation was simulated
distillation, the pinch has to occur in the rectifying section. using BATCHFRAC, and the results from the shortcut
It will be assumed that all components distribute, making simulation are compared to those from BATCHFRAC.
it a class 1separation. Hence the applicable Underwood's Binary Examples. These were the first set of com-
equations are eq 2 with xi,.. replaced by x~,B. Gilliland's parisons to be made. Twenty-four separations were
correlation is used to relate the minimum number of stages, simulated using the shortcut model with three values of
minimum reflux ratio, the actual number of stages, and the feed composition and two values each of the relative
 Ind. Eng. Chem. Res,, Vol. 32, No. 3, 1993 515
Table 11. Test Problems Used for Comparison of Shortcut Model with Rigorous Simulation
Binary Comparisons
feed composition, XA QAB N8-e reflux ratio remarks
0.1 1.1 3 1.0
0.1 1.1 3 25.0
0.1 1.1 20 1.0
0.1 1.1 20 25.0
0.1 10.0 3 1.0 Figure 4
0.1 10.0 3 25.0 Figure 4
0.1 10.0 20 1.0
0.1 10.0 20 25.0
0.4 1.1 3 1.0
0.4 1.1 3 25.0
0.4 1.1 20 1.0
0.4 1.1 20 25.0
0.4 10.0 3 1.0 Figure 5
0.4 10.0 3 25.0 Figure 5
0.4 10.0 20 1.0
0.4 10.0 20 25.0
0.8 1.1 3 1.0
0.8 1.1 3 25.0
0.8 1.1 20 1.0 Figure 3
0.8 1.1 20 25.0 Figure 3
0.8 10.0 3 1.0
0.8 10.0 3 25.0
0.8 10.0 20 1.0
0.8 10.0 20 25.0
Ternary Comparisons
feed composition Q

XA X B QAC QBC Natane reflux ratio remarks

0.33 0.33 2.0 1.5 3 10.0 Figure 6
0.33 0.33 6.0 1.2 3 10.0 Figure 6
0.33 0.33 2.0 1.5 20 10.0 Figure I
0.4 0.5 2.0 1.5 20 10.0 Figure I
0.4 0.5 2.0 1.5 3 10.0 Figure 8
0.4 0.5 6.0 1.2 3 10.0 Figure 8
Quaternary Comparisons
~~

feed composition ff

XA X B xc ffAB ffBD W D Nstage reflux ratio remarks

0.1 0.3 0.1 2.0 1.5 1.2 3 10.0 Figure 9
0.25 0.25 0.25 2.0 1.5 1.2 10 10.0

volatility, the number of stages, and the reflux ratio. For A list of all the comparisons made is shown in Table 11.
each separation, distillation was simulated until 99 % of Comparisons with rigorous simulations for all these test
the initial charge had been distilled. Pot liquid compo- problems are provided in Sundaram (1991).
sition and instantaneous overhead vapor composition Separation of Multicomponent Organic Feed. This
profiles were compared to those obtained using BATCH- example is identical to the one used by Boston et al. (1981)
FRAC to simulate the same separation. When using in their paper on BATCHFRAC. The problem description
BATCHFRAC, constant molal overflow and constant is given in Table 111. The feed consists of four components,
relative volatility were assumed. propane, butane, pentane, and hexane. The column
Some comparisons are shown in Figures 2-4. The results consists of eight internal stages. There are five operating
indicate that the shortcut model does a good job of steps, with stopping criteria given for each operating step.
predicting batch distillation composition profiles, at least The objectives are to produce butane at 99.0% purity and
for binary separations. hexane at 99.98% purity. The purpose of the first two
steps is to remove the most volatile component, propane.
Ternary Examples. The shortcut model was used to In actual operation, the second propane removal step is
simulate three-component separations for various values terminated when the mole fraction of butane reaches 0.985
of feed compositions, relative volatilities between com- in the distillate. Then the main accumulator is dumped,
ponents, number of stages, and reflux ratios. Some of the and material containing 40% butane and 60% hexane is
results are shown in Figures 5-7. Again, the shortcut model added to the pot, before beginning the third step. This
accurately predicts composition profiles for three-com- step is terminated when the mole fraction of butane in the
ponent separations. accumulator reaches 0.9900. The accumulator is dumped
Quaternary Feed Separation. The problem descrip- again before the first of two pentane removal steps is
tion is given in Table I. The feed consists of four started. At the end of the last operation step, the mole
components and distillation is conducted in a column with fraction of hexane in the step is 0.9998, and this may be
six stages until 99% of the initial charge is distilled. The drained off as the final hexane product.
column is operated at a reflux ratio of 10.0. Instantaneous The problem was simulated using BATCHFRAC
vapor and pot liquid compositions from the shortcut model assuming zero holdups and constant relative volatilities.
are compared to those obtained from rigorous simulation Material balances for each operating step were obtained
in Figure 8. from the simulation, and the percent distilled at the end
516 Ind. Eng. Chem. Res., Vol. 32, No. 3, 1993
Table 111. Problem Description: Multicomponent Organic Potential Shortcomings of the Model
Feed Sesaration
column specification The shortcut model did an excellent job of matching
number of internal stages 8 simulation results for all of the test cases studied.
pressure, psia 14.7 However, the model is an approximate one and cannot be
initial charge, lb-mol 100 expected to perform well in all possible situations. To
feed composition (mole fraction) determine possible causes of model deficiency, the effects
propane 0.1 of all the major assumptions made during the development
n-butane 0.3
n-pentane 0.1 of the model equations were examined.
n-hexane 0.5 The first major assumption is that, during each time
step, the batch column can be represented using the
Operation Step Specifications
Fenske-Underwood-Gilliland equations. The implicit
OPSTEP purpose reflux ratio distillate rate assumption is that, at every time step, the vapor and liquid
1 propane removal 5 2 at each stage in the column are in equilibrium and a quasi-
2 propane removal 20 2 steady-state profile is established equivalent to the profile
3 butane production 25 2 for a continuous column. This assumption effectively
4 pentane removal 15 2 neglects the effect of holdup on the dynamic behavior of
5 pentane removal 25 2
the column.
Physical Property Modele: Zero Holdup Case A second set of assumptions is related to the FUG
component re1 volatility method itself, and ita implementation. In the model, it
propane 4.58
was assumed that all components present in the column
n-butane 1.00 distribute between the bottoms and the distillate. The
n-pentane 0.258 lightest component was assumed to be the light key
n-hexane 0.067 component, and the heaviest component was assumed to
be the heavy key component. This means that at minimum
reflux, the zone of constant composition (or the pinch)
of each operating step was computed. This was used as lies adjacent to the feed stage (Shiras et al., 1950). This
the stopping criteria for the shortcut model. The com- allowed the use of a simplified version of Underwood's
parison of results from the shortcut model and from equation, thereby considerably simplifying the solution
BATCHFRAC are shown in Table IV. From Table IV, it procedure.
can be seen that the material balances agree well with There are two exceptionsto the assumed behavior. The
those obtained from rigorous simulation. Since constant first is when all components distribute but the zone of
molal overflow and constant distillate rate were assumed constant composition is not adjacent to the feed stage.
for both the shortcut model and BATCHFRAC, the This happens when t t z system is sufficiently nonideal so
distillation times were identical for both simulations. as to give the equivalent of a tangent pinch point. Such

Table IV. Mass Balances: Shortcut vs BATCHFRAC: Zero Holdup

Propane Removal Steps
ace mol OPSTEP 1 ace mol OPSTEP 2
component shortcut rigorous shortcut rigorous
propane 8.1370 8.0348 9.7261 9.9933
n-butane 0.0003 0.1028 1.5904 1.7734
n-pentane 0.0 0.0 0.0 0.0
n-hexane 0.0 0.0 0.0 0.0
Butane Production Steps
ace mol OPSTEP 3
~~

comDonent shortcut riaorous

propane 0.0 0.0087
n-butane 35.467 36.171
n-pentane 0.1626 0.3567
n-hexane 0.0045 0
Pentane Removal Steps
ace mol OPSTEP 4 acc mol OPSTEP 5 reboiler mol
component shortcut rigorous shortcut rigorous shortcut rigorous
propane 0.0 0.0 0.0 0.0 0.0 0.0
n-butane 0.0 0.0583 0.0 0.0583 0.0 0.0
n-pentane 8.4812 8.5032 9.4656 9.6312 0.4047 0.0119
n-hexane 0.1353 0.0554 2.7162 2.4926 59.1096 59.505
Performance Parameters
shortcut BATCHFRAC
mol n-butane recovered 35.47 36.17
% n-butane recovered 93.33 95.19
purity of n-butane 97.10 99.00
mol n-hexane recovered 59.11 59.51
' n-hexane recovered
% 95.34 95.98
purity of n-hexane 99.32 99.98
 Ind. Eng. Chem. Res., Vol. 32, No. 3, 1993 517
casesare rare, however, and is not considered to be a serious x = composition
issue. Second, some or all of the nonkey components may Zi,F feed composition of component i
be nondistributing a t minimum reflux. Here, again, the 6 = unknown in Underwood's equation
zone of constant composition cannot be presumed to be a = relative volatility
adjacent to the feed stage. Some of the light nonkey Subscripts
components will be absent from the bottoms, and some of B = bottoms
the heavy key componentswill be absent from the distillate. D = distillate
In this case, it is necessary to first determine which hk = heavy key component
components are distributing, and then determine the i = component i
distribution of all the components. This can be done using j = component j
a procedure outlined by Shiras et. al. (1950) and also lk = light key component
described by King (1980). The method involves an N = component N
iterative procedure in which Underwood's equations (eq = pinch point
3 and 4) are solved repeatedly to determine the distributing
components first and the actual distribution of all the
components next. Appendix
Since this more complicated procedure is not used, the The equations that are used in the shortcut model with
model is likely to fail in situations when the nonkey the accompanying simplifications are presented. Fenske's
components are nondistributing. Practically, this is most equation gives us the minimum number of stages:
likely to happen when there is a very small amount of the
intermediate component in the column and when the
number of stages in the column is very high. However, in
the test cases, numbers of stages as high as 30 were used
without numerical difficulties.
If the method were used to model nonideal systems, it The equation can be rearranged to give
would be necessary to incorporate a thermodynamic
package to calculate the change in relative volatilities with NXhk,D
changing composition. Xlk,D = CYlk.hk min XIk,B
Xhk,B
For any component i,
Summary

A shortcut model for batch distillation simulation using

the FenskeUnderwood-Gilliland equations of continuous Since the individual overhead compositions have to add
distillation design was developed. The model consists of up to unity
stepping forward in time using a first-order explicit
integration scheme with a variable time step, and solving
the FUG equations a t each time step. At each snapshot
in time, the batch column was assumed to resemble the
rectifying section of a continuous column. or
A large number of example problems were used for model
testing and validation. The problems were rigorously
simulated using BATCHFRAC, and the results of the
shortcut model were compared to these results. Com-
parisons were made by plotting the instantaneous vapor Rearranging eq 15
and liquid compositions as a function of initial charge
that is distilled. Agreement between the shortcut model 1.0
and rigorous simulation was excellent. 'hk,D = (17)
Assumptions that were made either explicitly or im- 1.0
- "i,hkNminXi,B
plicitly during model development were identified, and xhk,B ~1
their impact on simulation results was discussed. The
model is a powerful and computationally fast tool that Underwood's equation for batch distillation is eq 2 with
can be used both in batch process design and a synthesis component 1being the light key component and compo-
of batch distillation systems. nent N being the heavy key component. This is because
in batch distillation all components are expected to
distribute between the pot and overheads. Also, the pitch
Nomenclature compositions are the same as the pot liquid compositions.
Underwood's equation is thus
B = boilup rate, kmol/h
D = distillate rate, kmol/h xl,D
_.- a -
XN,D
hk = heavy key component '1,B '"XN,B
L, = reflux rate, kmol/h Rmin = (18)
lk = light key component a1,N -1
M = amount of material in reboiler, kmol The equation solved using Newton's method is
N = number of stages in column
N m i n = minimum number of stages --
xl,D
C Y -
XN D
q = variable in Underwood's equation xl,B
R = reflux ratio = 's\'rN'B = 0 = Res(Rmin) (19)
ala - 1
%in
Rmin = minimum reflux ratio
V = vapor rate, kmol/h Substituting
518 Ind. Eng. Chem. Res., Vol. 32, No. 3, 1993
Boston, J. F. Inside-Out Algorithms for Multicomponent Separation
Process Calculations. Presented at the 178th National Meeting
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