e Pergamon

Computers and Chemical Engineering Supplement (1999) S475-S478

(;) 1999 Elsevier Science Ltd. All rights reserved
PH: S0098·1 35419910004o-X

Unconstrained Optimisation for the Design of

Distillation Columns
Patricia M. Hoch and Ana M. Eliceche
PLAPIQUI - Universidad Nacional del.Sur - CONICET
Camino La Carrindanga km 7 - C.c. 717- 8000 Bahia Blanca - ARGENTINA
email: phoch(Q)plapiqui.edu.ar

Abstract
In the traditional constrained formulation the separation objectives are posed as inequality constraints. The
optimisation variables are the number of stages on each section of the column, the reflux ratio and the product flow
rates. The main objective of this work is to reformulate the original constrained problem into an unconstrained
problem. The reflux ratio and product flow rate are calculated to satisfy the two active constraints at each stage of
the optimisation problem, adding two equations to the modelling system of the distillation column.
The design problem of a distillation column is formulated as an unconstrained optimisation problem where the
number of stages in each section of the column is treated as continuous optimisation variable. Therefore an
unconstrained non-linear programming problem is solved. The objective function used corresponds to the
minimisation of the total cost, thus leading to a convex problem. A numerical example corresponding to a real
column is included. The total cost versus the number of stages in each section of the column is graphically shown.

Keywords: Distillation columns, design, optimisation.

Introduction equations can be either added to the steady state

Distillation columns are frequently used in the
chemical and petrochemical industries for separating a
mixture into its components. Thus, a real interest exists
in designing and operating the columns as
economically as it is possible.
Due to the discrete nature of the number of stages,
these variables have not been frequently included in the
set of optimisation variables for the design of real
columns. Work dealing with the number of stages as a
continuous variable can be found in Eliceche and
Sargent (1981) and Swartz and Stewart (1986). An
alternative formulation presented by Viswanathan and
Grossmann deals with the discrete nature of feed and
product location solving a mixed integer nonlinear
optimisation problem. The main disadvantage is the
size of the problem to be solved.
In this work, the number of stages is treated as a
continuous optimisation variable, following the
formulation presented by Eliceche and Sargent (1981)
and Eliceche (1982). The design specifications related
to product purities and recoveries are formulated as
inequality constraints in the standard formulation of
the optimisation problem. Two inequality constraints
are normally active for conventional columns. In this
case, to reformulate the original constrained problem in
an unconstrained optimisation problem, a set of two
equations and two unknowns is separately solved, the
two equations being the active constraints and the two
unknowns the control variables, like the reflux and a
product flow rate. This system of two nonlinear
modelling equations of the distillation column or solved
with an external loop.
Constrained problem formulation
In the present formulation the steady state behaviour of
the distillation column represented by the MESH
equations and the property prediction package are
solved in a procedure, which is interfaced with the
optimisation code. Therefore the size of the
optimisation problem is reduced to the degrees of
freedom of the design problem as follows:
minC(d)
d
s.t.I;:;;g(d)~I~
(PI)
1~:;;d~l~
de9i ND
where C(z,d) is the total cost function; g(z,d) represent
the separation and design specifications; d is the vector
of structural design variables whose dimension is Nd, z
is the vector of operating design variables or control
variables, whose dimension is Nz, and (Nz+Nd) are the
degrees of freedom of the design problem.
The objective C(z,d) is to minimise the total cost of the
distillation column, although other objectives can be
used.
The separation constraints g(z,d) are the minimum
purity, the minimum recovery and maximum impurity
admitted of a component in a given product. The
5476 Computers and Chemical Engineering Supplement (1999) S475-5478

~ TOT
~ ~
variables z that can be adjusted to find the optimum
condition are the reflux flow rate and the product flow > 0 and TOT >0
oNj oR N B
rate and the variables d are the number of stages in the R,B " (3)
rectification and stripping sections of the column
(equivalent to the total number of stages and feed GC
TOT
oD
I N R
>0 GC
TOT
oB N
I R
<0
location). The pressure of the column can also be
considered as an optimisation variable and should be In problem (P2), the" derivatives of the" total cost with
included ifheat integration is contemplated. respect to the number of stages in each section follows:

~TOT J O:TOT ) ( oR J{~TOT J

The non-linear programming problem (PI) is solved
as in Hoch and Eliceche (1991), using the successive
quadratic programming code OPT of Biegler and
Cuthrell (1985).
Unconstrained problem formulation
For a conventional column, the operating design
variables are the reflux and a product flow rates. Thus,
Nz= 2 (1)
For this case, there will be two active constraints at the
solution of the optimisation problem. Knowing which
are the active constraints g.(z,d) of problem (PI), it is
possible to solve this system of two non-linear equality
constraints and two optimisation variables, leading to
the following unconstrained formulation:
minC(d)
d of the cost function is positive definite and then, the
I dL<d<l u (P2)
- - d
ND
de!R
The design vector d includes the number of stages in
the rectification Nr and stripping Ns sections. The
formulation is easily extended to columns with more
than two sections. The analysis of the objective
function follows.
The objective function
The objective function studied in this work is the total
cost, including the operating and investment cost of the
column as described by Hoch and Eliceche (1991).
For constant composition, the reflux flow rate is a
function of the number of stages in each section of the
column. Plotting the reflux flow rate against the
number of stages in the stripping and rectifying
sections of a conventional column for constant
compositions, the number of stages tend to a minimum
value when the reflux tends to infinite, and the reflux
tend to its minimum value when the number of stages
tend to infinite. For constant composition of the
product, the reflux decreases monotonically with the
number of stages in both sections:
-oR
<0 (2)
aN,
The cost function depends monotonically on the
number of stages of each section of the column and the
reflux (R) and product (bottom B or distillate D) flow
rates. Then:
oN 1. oR
j oN oN jN P j
. " R,P (4)
GC ) ( oP TOT J
+ ( aP N"B oNj
Where B or D were replaced for the general product
flow rate P. The first term of equation (4) is then less
than zero, and the second term is greater than zero.
oP/oN j in the third term depends on the nature of the
set of active constraints and on the chosen product P.
Regardless of the third term, for some combination of
the number of stages and reflux flow rate, the first
derivative of the cost function would become zero. It is
possible to show that the matrix of second derivatives
cost function presents . a global minimum. The
analytical derivations are not included due to space
limitations. A numerical example is presented, where
the total cost is plotted against Ns and Nr.
Case study
A conventional debutanizer column belonging to an
ethylene plant is analysed . The column operates at 4
bar, and the composition of the feed is shown in Table
1. The feed is saturated liquid at IS bar and it is
expanded when it enters to the column, from IS to 4
bar, splitting into two phases (liquid and vapour).
COMPONENT Flow rate rkEmoVh1
Propylene 0.199
Propane 0.190
Butane 24.706
Pentane 9.875
Table I: Feed to the column
The design specifications are: the minimum recovery of
pentane (RsB) of 97%, maximum impurity of butane
(C 4B) in the bottom product of 0.017864 and minimum
impurity ofpentane (CSD) in the top product of 0.025.
Outer convergence loop
The set of two active constraints g.(z,d) of problem
(PI) and two optimisation variables (z) can either be
solved simultaneously with the MESH equations or
using an outer convergence loop. This later approach
was chosen, due to the fact that the outer loop have
been previously developed by Hoch and Eliceche (1989)
and the procedure was used to solve many practical
industrial problems, with very good results .
 Computers and Chemical Engineering Supplement (1999) S475-S478
The separation tasks can be represented by a state
variable :Ik ~for example a product composition) or a
function of the state variable f(:Ik) if a recovery is
required. The outer loop must solve a non-linear
implicit equation system ofthe form:
f(x k(z))-SP=O (5)
where the set-point SP is the desired value off(XI.;).
The outer loop consists of a set of non-linear equations
whose dimension matches the number of active
constraints. When the system is solved, the values of
the operating variables that satisfy the specifications
are found. This non-linear system is generally non-
explicit and can be solved using a Newton-Raphson or
a quasi Newton method. The analytical derivatives
required by the Newton-Raphson approach can be
obtained using the chain rule and some elements of the
Jacobian generated in the solution of the MESH
equations. Full derivations are not included due to
space limitation and can be found in Hoch (1993).
Being the MESH equations
b(x,z)=O (6)
where x is the vector of the state variables, the required
derivatives OX/OZ are obtained from:
(ab~Z))J:){ab~Z))1 =0 (7)
Thermodynamic properties were calculated using the
Soave modification of the equation of state of Redlich
and Kwong.
Optimisation
For the optimisation problem (P2), derivatives of the
objective function with respect to the number of stages
Nr and Ns are approximated by finite differences,
because the derivatives of the reflux and product flow
rates with respect to the number of stages are not
analytically available.
Lower bounds can be evaluated using shortcut methods
for the minimum number of stages in the rectification
and stripping sections.
Optimisation results are shown in Table 2. The
continuous solution for the number of stages is very
close to the integer values. Efficiencies must be
considered to convert the theoretical stages to real
column plates in each section.
The CPU times presented correspond to a Digital
MicroVAX 3100-80. The programs were recently
adapted to run on a Pentium 233 Mhz with some
improvement on the speed ofthe calculations.
A grid of the column cost versus the number of stages
of the rectification and stripping zone is constructed.
The total cost, the objective function formulated in the
unconstrained problem (P2), is shown in figures I and
5477
2. Figure 2 shows the behaviour near the solution. The
function is convex and presents a global minimum.
The cost increases rapidly when the minimum number
of stages in both sections is reached, due' "to high
operating cost, as can be seen in Figure I. Thus the
optimisation code is not likely to explore that region.
Around the optimal solution, the cost is not very
sensitive to the number of stages. Therefore more than
one candidate with similar costs can be chosen at this
stage. The final decision can be made on some other
grounds, for example the flexibility of the design to
uncertain parameters, considering that a larger number
of stages than the number calculated on the basis of
obtaining the economic optimum provides more
flexibility (Hoch and Eliceche, 1998). A trade-off
between cost and flexibility will lead to the final
decision.
Conclusions
A general procedure has been presented to reformulate
the design of a conventional distillation column as an
unconstrained problem. The objective function of the
new unconstrained formulation is convex. Therefore a
global solution can be guaranteed, searching for the
number of stages in the rectification and stripping
sections that minimise the total cost of a conventional
column.
References
I. Biegler L.T. and Cuthrell 1., Improved infeasible
path optimization for sequential modular simulators. II:
The optimization algorithm, Compo and Chem. Eng. 9. 3.
1985.
2. Eliceche A.M. and Sargent R.W.H., Synthesis and
Design of Distillation Systems, Ind. and Chem. Eng.
Symp. Ser. 61, pp I, 1981.
3. Eliceche A.M., Optimal Design of Distillation
Systems, PhD Thesis, University of London, 1982.
4. Hoch P.M and Eliceche A.M., Utilizocion de un
bloque de control para lograr la especificacion de una
columna de destilacion; Argentinean Symposium of
Chemical Engineering and Applied Chemistry
ADICIQA 1989.
5. Hoch, P.M., Diseiio Optima y Flexibilidad de
Columnas de Destilacion, PhD Thesis, Universidad
Nacional del Sur, 1993.
6. Hoch P. M. and Eliceche A. M., Optimal design of
non-convemional distillation columns, Computer
Oriented Process Engineering, Vol 10, pp. 369-375,
Elsevier, 1991. .
7. Swartz and Stewart, A collocation approach to
distillation column design, AIChE 1., (32), II, (1986).:
8. Viswanathan J. and Grossmann I.E., Compo and
Chern. Eng., Vol 14, pp 769-782, 1990.
5478 Computers and Chemical Engineering Supplement (1999) S475-S47/l

Lower Upper Initial values Optimal values

limit limit
R (kgmolJhr) 10.00 100.00 32.64 27.12
B (kgmol/hr) 9.70 10.70 9.9937 9.792
Ns 5.00 20.00 14.00 10.0023
Nr 5.00 20.00 12.00 9.0102
Total cost ($lhr) --- --- 10.9658 5.7050
Constraint RSB 0.97 1.00 0.99 0.97
Constraint C4B 0.0000 0.017864 0.01188 0.017864
Opt. CPU (sec) 3.745
Sim CPU (sec) 0.38826
STE=Opt. CPu/Sim. CPU 9.64
Table 2: Optim isation results

'l'l
5.9
&, ' .85
5.&

&
.,- -
5.75 Cost [$/h]
7.'
5.llS
Coat[S/Il]
5.6

,.,
Nr

, .
Figure 2: Detail ofthe min imum ofthe cost
function (around the optimum)
Figure I: Total cost function vs. N. and N, for the
example shown

Ns~ 5 6 7 8 9 10 11 12 13 14
Nr'/'
5 8.29 7.14 6.63 6.39 6.28 6.25 6.26 6.30 6.35 6.42
6 7.13 6.45 6.12 5.96 5.89 5.88 5.90 5.94 5.99 6.05
7 6.64 6.13 5.88 5.75 5.70 5.70 5.72 5.76 5.81 5.87
8 6.44 6.00 5.78 5.67 5.63 5.62 5.65 5.69 5.73 5.79
9 6.39 5.97 5.76 5.66 5.62 5.61 5.64 5.67 5.72 5.78
10 6.40 5.99 5.78 5.68 5.64 5.64 5.66 5.70 5.75 5.80
11 6.45 6.04 5.83 5.73 5.69 5.69 5.71 5.74 5.79 5.84
12 6.52 6.10 5.89 5.79 5.75 5.75 5.77 5.80 5.85 5.90
13 6.60 6.17 5.96 5.86 5.81 5.81 5.83 5.86 5.91 5.96
14 6.68 6.25 6.03 5.93 5.88 5.88 5.89 5.93 5.97 6.02
Table 3: SImulations usmg the outer convergence loop