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naphthali-sandholm formulation

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A Semi-rigorous Approach

S.N. Maiti, S. Ganguly, A.K. Das and D.N. Saraf

Department of Chemical Engineering

Indian lnstitufe of Technolorn Kanpur 208 076, INDIA

A new semi-rigorous approach for the design and simulation of multicomponent

distillation columns is presented which combines a rigorous Naphtali-Sandholm

algorithm with Edmisters shortcut method. The column is assumed to comprise of single

and multi-tray units with the number of trays inside the multi-tray unit treated as an

iterative variable. The assumption of linear variation of flows inside a multi-tray unit

made by earlier workers (which often lead to convergence d.iBculties or erroneous

results) has been replaced with a more rigorous calculation procedure. Examples are

presented to demonstrate the usefilness of the new method for both design and simulation

calculations. The semi-rigorous model equations can be solved directly to obtain a

reavonubly accurate and practical design, whereas most other available methodr require

repeated calculations. Computer memory requirement is drastically reduced in this semirigorousformulation as compared to rigorous methods.

Introduction

Multistage distillation methods are readily available in the journal literature and will

not be considered here. The two basic approaches are a rigorous design method and a

column rating procedure. Naphtali and Sandholm [ 11 used stagewise grouping of the

distillation equations with subsequent linearization to give the resulting set of

equations a bIock mdiagonal structure, permitting solution by a simple technique.

Ohmura and Kasahara [2] reported a semi-tray-by-trayapproach to solve simulation

problems. It combined the tray-by-tray procedure of Tomich [3] with the shortcut

method of Edmister 141, using an effective stripping factor for a group of trays which

were considered as a single unit. The method of Ohmura and Kasahara [2] had

several shortcomings. There are a large number of dependent variables which lead to

the difficulty of modulation inside the two loops, especially for large problems. A

number of simplifying approximations were made, which may not always be

justified. Linearity of flow profiles inside a multi-tray unit is often objectionable. In

this algorithm, there is no provision for inclusion of nonideal thermodynamics and

plate efficiencies. Most of the shortcomings of Ohmura and Kasaharas work have

subsequently been removed by Ganguly [51; Ganguly et al., [61 and Maiti [7l.

Based on the approach of Ohmura and Kasahara, a semi-rigorous algorithm has

been developed in this study which includes the my-by-my model of Naphtali and

Sandholm and the shortcut model of Edmister. A more rigorous calculation

2. Presently at Indian Oil Corporation (R & D). Faridabad, India.

*Authorfor correspondence.

37

p e d u r e replaces the assumed linearity offlow profiles inside the multi-tray units.

Provision has been made for use of nonideal thermodynamics and stage efficiencies.

The concept of incorporating the number of trays inside a multi-tray unit as an

independent variable was exploited to convert the original simulation method into an

effective design tool.

The general procedure of solving multicomponent, multistage separation problems is

based on the solution of the MESH (Mass,Equilibrium, Summation and Enthalpy)

equations, and using appropriate convergence techniques. The use of a NewtonRaphson type convergence method requires selection and ordering of the unknown

variables and the corresponding functions (MESH equations). Figure 1 shows a

general equilibrium stage. The corresponding MESH equations in the NaphtaliSandholm formulation are given in Table 1 for a column with N equilibrium stages

and C components.

*

i

V.i+1, j

'i, j

Table 1. The MESH Equations

1. Component materid balmcc:

Mi,=

(l+S,L)lij+(l+S~)~;j-li-,j-ui+~j-f;j=~;

2. Fqiilibrium relationship:

38

i = I ,....N ; ~ =,...,

I c (I)

Semi-rigorous Method

The column model incorporates two types of units - single tray and multi-tray. In

Figure 2, the single tray units are the simple equilibrium trays, whereas the multi-tray

units are a group of single trays. In the single tray units, the iterated variables are lb

YO and Ti.in the multi-tray unit, instead of the stage temperature, the number of

equilibrium stages inside the unit (Mi) is taken as an independent variable in addition

to li. and vij The MESH equations for single my units are the same as in the

Napf&ili-Sandholrnmethod. The M-, H- and S- equations for multi-tray units are

also the same as for the single trays but the E- equations are different.

Condenser>

El

H

product

Top

p

G

product

ream

Side stream

Feed

Re boikr Bottom

Bottom

product

product

(b) Semi rigorous model with

(a) Conventional traysingle and multitray units

by-tray model

Figure 2, Schematic represeluation of a complex multistage distillation column.

39

for Multi-tray Units

In the multi-tray unit i, the vapor rising from the unit is not in simple equilibrium

with the descending liquid as in single tray units (see Figures 2 and 3). Ohmura and

Kasahara obtained a relationship between the vapor flowrate and the liquid flowrate

leaving the unit by using effective stripping factor of Edmister [4], namely:

where

'i1,{1

(9)

with

S'ilj = K'il,{l

+ SiV)Vi /L'ii

(10)

and

(11)

The K'i1. and K > M ~values are the equilibrium constants of component j at the first

)

inside the ith multi-tray

and the &t plate temperatures (pi1 and T ' ~ Mrespectively,

unit (see Figure 3). Primes refer to variables/parameters inside the multi-tray units,

and an additional subscript is used to specify the tray number within these units.

For the Naphtali-Sandholm formulation, the equilibrium relation for the ith

multi-tray unit was derived as follows:

40

Equations (9) to (14) show that the effective stripping factors depend on the flow rate

of liquid from the first plate (L'il) and flow rate of vapor from the last plate (V'M)

inside the ith multi-tray unit These values are calculated as described below.

vi+l,j

\i,j

Ohmura and Kasahara [2] incorporated L'i1 as an independent variable. Calculation

of v ' i ~assumed that the load changed linearly inside the multi-tray unit, as given

by:

v '=~

Vi+l - ( [(1+ SiL, Li -L'i1] / (Mi - 1 ) )

(16)

41

In the proposed method these two profiles are calculated by solving component

material balance, enthalpy balance and equilibrium relations inside the multi-tray

unit as discussed below.

The vapor leaving the first plate of the multi-tray unit is at its dew point

temperature (T;1) as given by:

The above equation is solved for T'i1. Hence, the component flow rates of liquid

from the first plate in the unit are given by the equilibrium relation:

(vii I Vi)- K'ilj (l'ilJ/L'il)= 0

(18)

The enthalpy and total material balance equations for this plate are given by

Equations (19) and (20) respectively:

Since H'i2 is a function of T'i2, and is given by the dew point relation at the second

plate in the unit as:

Similarly, the vapor rising from the last plate in the multi-tray unit ( v ' i ~is)

calculated using the material balance, equilibrium relation and enthalpy balance for

the bottom plate in the unit The bubble point relation at the last plate in the unit is

given by:

and T;.M is obtained by solving Equation (22). The equilibrium relation at this plate

is:

42

L'iM-1=

(I+sf)Li + v ' M - v i + l

=f(V'iM)

(25)

the

,only unknowns are V'N and h ' i ~ - l=f(TiM-1)1.

[

The latter is obtained by considering the bubble point relation at the last but one plate

in the unit, which is given by:

Computation Technique

The model equations are solved simultaneously by a modified Newton-Raphson

method making use of a damping factor whiIe correcting the solution vector. The

convergence criterion used is described by Henley and Seader [8], namely:

where

s=N(2C+1)

("C F .

2 ) 10-10

i=l

fv,

Specifying N ,

Tf Pf,Pi, Sf, S/ and Qi, the remaining N(2C + 1 ) unknown

variables ( l b Vij and Ti or Mi) can be obtained by solving the N(2C + 1) model

equations simultaneously.

Design Specifications

For the design of a two-product column, only two specifications can be accepted.

These are usually given by specifying one composition each in the top and the

bottom products. In the Naphtali-Sandholm method, such specification is included by

dropping out one MESH equation and including a dummy equation in its place. For

example, in order to specify the top product composition o)oi>, replace the enthalpy

balance for the condenser by an equation of the form:

v1j -

&

(29)

v1j) YDj = 0

In the semi-rigorous formulation, consideration of the variables and the equations for

each unit revealed that an additional specification in each multi-tray unit was

possible. Since there are one or two single trays between the multi-tray unit and top

product, either the same specification can be demanded at the multi-tray unit

resulting in a conservative design, or the composition at the multi-tray unit can be

43

estimated from the given product specification. Therefore, unlike the NaphtaliSandholm formulation, the enthalpy balance at the condenser can be retained and an

additional product composition specification can be included in the multi-tray unit.

In the case of a column with side-stream product draw-off, only the fraction of the

liquid and/or the vapor flow can be specified in the Naphtali-Sandholm method.

Replacement of equations with other specifications is not possible. However, the

semi-rigorous method allows the side-seeam product composition as well as flow

rate to be specified. The semi-rigorous method for rating of existing columns allows

the number of trays inside the multi-tray unit as an additional specification.

Computer Program

A computer program called CADPRO has been developed by the authors (contact

DN. Saraf for details) which includes distillation calculations in both the rigorous

design and rating approaches. In the design mode, one design specification at each

multi-tray unit is provided and the number of trays, the feed location and product

distribution are calculated. In the ratings approach, the number of trays grouped in

each multi-tray unit is specified, and the temperature of each tray and product

distribution are calculated. A thermodynamic package is also provided to account for

nonideal systems. Figure 4 shows the flow chart of the design algorithm in

CADPRO. This program was executed for some test problems using an HP 9000/850 computer.

The following three problems have been solved to demonstrate the application of the

semi-rigorous algorithm.

Problem I :

A 16-plate column including a partial reboiler and a total condenser. The saturated

liquid feed is introduced at the 81h plate from the top at a rate of 100 kmol/h

containing propane 23% n-butane 37% and the rest of n-pentane at 280 K and 17

am. The distillate rate and reflux ratio are 22.6 kmoVh and 5 respectively.

Problem 2:

A 20-plate column including a partial reboiler and a total condenser. The feed flow

rate, composition, temperature and pressure are same as in Problem 1. The distillate

rate and reflux ratio are also the same, but the saturated liquid feed was introduced at

the 10th plate.

Problem 3:

The column consisted of 17 trays with a partial condenser and a partial reboiler. The

feed is a mixture of ethane 3%,propane 20% n-butane 37%. n-pentane 35% and the

rest of n-hexane, temperature 374 K at 17 am, introduced at the 91h tray at 100

kmol/h, reflux = 150kmolh, and distillate = 23 kmol/h (Henley and Seader, 1981).

Problems 1 and 2 have been solved both in the design and ratings modes,

whereas Problem 3 has been solved for design only.

44

vapor flow in each

multitray unit

in each multitray unit

Mi

.

Compute initial

, gueasesof

vij and l i j

L:, and V& in

multitray units

the discrepency functions

Is s u m

L

5e?

1 No

using Newton-Raphson

length and new values

of v ; j , I i j ,

or Mi

45

Design

In the design approach, one specificationequation in each multi-tray unit is required.

In principle, it should be possible to specify any combination of liquid and vapor

flow rates for the top and bottom sections, although a solution may not always be

achieved. It was observed for the present case, that if the liquid flow rates in both the

units were specified,the problem did not converge.

Problem 1 was configured as an 11 unit, 10 unit and 9 unit column with two

multi-tray units - one each in the rectifying and stripping sections. These were solved

by the semi-rigorous method for three different design specifications. The design

results obtained are given in Table 2. For all the column configurations and product

specifications,the calculated number of stages in each multi-tray unit (when rounded

to the nearest integer) correspond to the actual number of trays (given in the sixth

column for comparison).

units

unit

multi-tray units

MI

M2

11

042, 082

3.1284

3.2803

3.2125

4.4249

4.1824

4.3279

4.2619

4.2302

3.9391

3.8202

3.7581

3.7010

3,9007

3.8155

3.7517

5.1019

4.6449

4.9282

v42, vK3

v41, %2

10

v3lr v72

v32s v72

v32, 1173

1131, 172

w3ar

+a

v33, h 2

multi-tray units

3, 4

iterations

4 4

495

5

3

2

3

4

5

4

3

3

* M,and M2are the number of trays in the top and bottom multi-tray unit respectively.

Figure 5 shows the progress of convergence of the number of trays inside the

multi-tray units as iterations proceed. Figures 6, 7 and 8 show the convergence of

liquid and vapor flows and temperature profiles respectively for the same case.The

convergence can be seen to be quite fast and reasonably smooth.

To investigate the effect of different design specifications and initial guesses,

Problem 1 was solved considering a total of 9 units (case3 in Table 2). The results

of the computations are shown in Table 3. It was observed that both the design

specification and the initial guess had a profound effect on the final design, the latter

having most influence. For the same design specifications, different initial guesses

resulted in markedly different designs. Clearly, the design problem has a multiplicity

of solutions. This is to be expected because Edmister's relation (Equation 15) is

highly nonlinear in the number of stages (Mi)inside the multi-tray unit. To check if

the various solutions thus obtained would indeed meet the design requirements, the

column equations were solved in rating mode using the values for A41 and M2 as

obtained from the design calculations (without rounding off). Both the designs gave

essentially the same product distribution. It is well known that different

combinations of total number of stages and feed location can lead to the same

product specifications. The mathematical multiplicity of solutions observed in the

present study is indeed a manifestation of the above physical reality.

46

6

5Unit-9

1-

0;

1

2

3

4

No. of Iterations

47

Iturotion no.1

Final solution

(iteration no.' 5)

5

7

U nit number

11

Case Specifications

No.

in multi-tray

units

Mi

1

2

mi.

~ .I

.n.

4.26

Ma

5.10

%l, 17,

3.93

4.93

4.76

5.62

4.42

4

4

3

4

48

i 17s,

VJI, c*3

4.48

Iterations

A&

2.76

2.49

2.27

. -%

7.77

8.26

14.7

diverged

Ikrdions

4

4

7

160

140

:

120 0

E

:loo

-z 80-

.c

-Initial guess

60>

40

Iteration no.1

Fino1 solution

(iteration no. 5 )

20

11

Unit number

Figure 7 . Convergence of vaporflow profile for problem I .

Although all designs obtained for a given product specification are valid, an

optimum is required. Numerous procedures for calculating optimum feed stage

location are available in the literature [9,10]. The simplest and most commonly used

is an empirical rule for feed-plate location where the ratio of key component liquid

mole fraction on the feed stage should be as close as possible to that in the liquid

portion of the feed s m m . For design Problem 1, the key component ratio in the feed

is 0.62. In cases 1 and 2 (Table 3) it was found that this ratio is 0.62 and 0.61

respectively for the first initial guess, and 0.89 and 0.93 respectively for the second

initial guess. Therefore, the designs obtained by the first initial guess are the optimal

designs. However, as mentioned by Hanson and Newman [lo], empirical rules do

not always work well, and hence a more general procedure must be evolved.

For a particular reflux and product specification, the design which yields the

minimum number of stages is the optimum. Therefore, an optimization problem can

be formulated as:

NmR

Nms

minf= C Mi+ C Mi

i= 1

i= 1

subject to all model equations as constraints. Here N d and Nms are the number of

multi-tray units in the rectifying and stripping sections respectively.

49

Computations were performed to compare the designs obtained by using a linear

vapor profile inside the multi-tray unit [2] and the present method. In all the 11 cases

studied (not presented here), the present method converged to desired solutions,

whereas a linear profile failed to converge in five cases.

Problems 2 and 3 were solved in the design mode and the results were found to

be similar to those of Problem 1, and thus vindicated the conclusions already drawn.

Further details on these and other computationsare available from the authors.

410

3 90

*u.370

L

r-" 35c

3 30

310

5

7

Unit number

Figure 8. Convergence of temperature profilefor problem 2.

1

11

Rating

The number of plates inside each multi-tray unit was varied to reduce the total

number of units. The rating results for Problem 1 are shown in Table 4. It was

observed that the product compositions for different configurations remained almost

the Same with the separation between components slightly decreasing as the total

number of units decreased. Similar results were obtained for Problem 2.

50

methodfor Problem 1 .

S1.

NO. of Feed

NO.

units

16'

Trays in

Top product . Bottom product

multi-tray units cornposition

composition

1

21.5363

1.4637

-9

8

1.0614

35.9385

39.9978

0.0022

2

11

6

3, 4

21.4573

1.5427

35.8604

1.1396

0.0030

39.9970

1.8406

3

7

4

5, 6

21.1594

35.587

1.4130

39.973

0.0269

* Calculation by Naphtali-Sandholm method.

unit

NO. of

iterations

2

3

4

Since the number of units is smaller compared to the total number of trays in the

column, the computer memory requirement is significantly reduced for the semirigorous method.

Conclusions

A computer-aided design package, CADPRO, has been developed which

incorporates a semi-rigorous design procedure. It enables calculation of the total

number of stages and the feed location for a given set of design specifications

without repeated simulations. However, different initial guesses may lead to a

multiplicity of solutions because of the nonlinear nature of the design equations.

Selection of an optimal design using an empirical relationship works well in the

examples cited. Further investigations are required to establish the usefulness of the

suggested optimization approach.

The semi-rigorousmethod when used for rating problems gives results which are

comparable to those obtained from the rigorous Naphtali-Sandholm procedure, but

requiring much less computer memory. When the number of trays inside a multi-tray

unit exceeds 5 or 6, the validity of the effectivestripping factor approximation begins

to break down. Hence for very large columns it may become necessary to provide

more than one multi-tray unit in each section.

Acknowledgement

Financial support from the Department of Science and Technology, New Delhi,

under Project No. In - 5 (67) /87 - ET, is gratefully acknowledged.

References

D.P.1971. Multicomponent separation calculation by

Linearization.AIChE J.. 17(1), 148-153.

2. Ohmura, S. and Kasahara. S. 1978. New distillation calculation method utilizing salient

features of both short-cut and tray-by-tray method. J . Chem.Eng. Japan. ll(3). 185-193.

3. Tomich, J.F. 1970. A new simulation method for equilibrium stage processes. AIChE J..

16(2). 229-232.

4. Edmister, W.C.1943. Design for hydrocarbon absorption and stripping. Id.Eng. Chem.,

35(8), 837-839

1. Naphtali, L.M. and Sandholm,

5. Ganguly, S. 1985. M.Tech. Thesis, Indian Inrtitute of Technology, Kanpw.

6. Ganguly, S., Das, A.K. and Saraf,DN. 1985. Paper presented at National Symposium on

Modeling and Simulation in Chemical Engineering, Indian Institute of Science,

Bangalore, India, August 22-24

7. Maiti. S.N. 1989. M.Tech. Thesis, Indian Institute of Technology, Kanpw.

8. Henley, E.J. and Seader, J.D. 1981. Equilibrium-Stage Separation Operations in Chemical

Engineering, John Wiley & Sons,New York.

9. King, C.J. 1980. Seperation Processes,McGraw-Hill., New York.

10. Hanson, D N . and Newman, J.S. 1977. Calculation of distillation columns at the optimum

feed plate location. I d . Eng. Chem. Process. Des. D o . , 16(2), 223-227.

Received: 18 Janurary 1993; Accepted gfter revision: 2 August 1993.

52

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