CHE 656

Computer Applications for Chemical Practice

Homework Set #1 Solutions

Class-16

Prepared by
Dr. Hong-ming Ku
King Mongkuts University of Technology Thonburi
Chemical Engineering Department
Chemical Engineering Practice School
May 2012 Use with Permission of the Author Only

1. Mass Balances and Constraints with Elementary Modules, I

Consider the following process which consists of a pump, a reactor, an absorber, and a
distillation column. The feed consists of 2 chemical components, A and B, which are fed into
the reactor in which the following reactions take place:
Reaction 1:
Reaction 2:
Reaction 3:

A + B
A
2C

C
D + 2E
D + F

Pure F

Pure E
S4

Components
A and B
S1

S7

S5

S2

Reactor
Pump

S6
S3
S8
Absorber
Distillation Column

Pure liquid component E is fed into the absorber, in which all of component F in the absorber
vapor feed S3 leaves the overhead while the rest of the components in stream S3 are absorbed
(assume 100% absorption). Components A, B, C, D, and E are then separated by distillation
(relative volatility is: C, D, A, B, E in decreasing order).
(a) Express the flowsheet above in terms of elementary modules. Note that except for mixers,
only 1 inlet stream is allowed in all elementary modules.
(b) The following information is available about the process:
Reactor:
Outlet stream S3 contains 21.6 lbmol/hr of component F
The overall conversion of Reactions 1 and 2 based on A is 80%
Column specifications:
Light key = A
Heavy key = B
Mole-recovery of B in bottom = 98%
Process Feed:

Molar flow rate of A in feed = 100 lbmol/hr

Molar flow rate of B in feed = 150 lbmol/hr
Other information:
Mole fraction of A in column overhead = 24.06%
Total molar flow ratio of stream S5 to S4 = 9.26
Molar ratio of component B flow rate in stream S8 to that in stream S1 = 0.5096
Is this problem constrained? If so, how many constraints are there, and what are they?
Using the degree of freedom analysis, is this problem under-specified, fully specified, or
over-specified?
(c) Perform a mass balance to determine the flow rates and compositions of every stream in
your elementary-module flowsheet.

Solution:
Selectivity of Reaction 1: A + B

C = _____0.90______

Fractional conversion of reaction 3: 2C

D + F = ____0.60______

Pure component E feed flow rate into absorber = ____200.0_____ lbmol/hr

Mole-recovery of light key in column overhead = ____0.95_____
Total molar flow rate of streams:
S4: ____21.6_____ lbmol/hr
S7: ____78.96____ lbmol/hr
S8: ____293.44___ lbmol/hr

(a) The flowsheet in terms of elementary modules is shown below:

Pure F

S4
Mixer
A, B

S2

S3

S9

S7

S1
Reactor 1
A+B

Reactor 2
C

2C

S5

C, D, A, B

D+F
pure E

D+2E
S6

A, B, E
S8

(b) Yes, this problem is constrained

The constraints are:
1. Mole fraction of A in column overhead = 0.2406
2. FS3 = 21.6 lbmol/hr

S5
= 9.26
S4
B
4. S 8 = 0.5096
BS1

3.

So there are 4 constraints!

Missing standard inputs are:
1. Selectivity of Reaction 1: A + B ----> C

2. Fractional conversion of Reaction 3: 2C ----> D + F

3. Pure component E feed flow rate into absorber
4. Mole-recovery of light key (component A) in column overhead
Therefore, the problem is fully specified!

(c) Perform mass balance:

Define variables:
x1

reaction 1 selectivity

x2

reaction 2 fractional conversion

x3

component E molar flow rate into absorber

x4

mole-recovery of light key

Stream S2:

Answers

AS2

100 (0.8)(100)

BS2

150 0.8x1 (100) = 150 80x1

78

CS2

80x1

72

DS2

0.8(1 x1)(100) =

ES2

2.80(1 x1)

20 lbmol/hr

80(1 x1)
160(1 x1)

Stream S3:

20 lbmol/hr

8
16
Answers

AS3

20

20 lbmol/hr

BS3

150 80x1

78

CS3

80x1(1 x1)

28.8

DS3

80(1 x1) + 40x1x2

29.6

ES3

160(1 x1)

16

FS3

40x1x2 = 21.6 lbmol/hr

21.6

Stream S5:
ES5

Answers
x3

200 lbmol/hr

Stream S9:

Answers

AS9

20

20 lbmol/hr

BS9

150 80x1

78

CS9

80x1(1 x2)

28.8

DS9

80(1 x1) + 40x1x2 = 80(1 x1) + 21.6

29.6

ES9

160(1 x1) + x3

216

FS9

21.6

21.6

Stream S4:
FS4

40x1x2 =

21.6 lbmol/hr

Stream S6:

Answers

AS6

20

20

BS6

150 80x1

78

CS6

80x1(1 x1)

28.8

DS6

80(1 x1) + 21.6

29.6

ES6

x3 + 160(1 x1)

But

x3
x
= 3 = 9.26
FS 6 21.6

200 + 160(1 x1)

x3

Stream S7:
CS7

200

216

lbmol/hr
Answers

80x1(1 x2)

28.8 lbmol/hr

DS7

80(1 x1) + 21.6

29.6

AS7

20x4

19

BS7

(0.02)(150 80x1) =

3 1.6x1

1.56

Stream S8:

Answers

AS8

(1 x4)20 = 20(1 x4)

1 lbmol/hr

BS8

(0.98)(150 80x1) = 147 78.4x1

76.44

ES8

200 + 160(1 x1)

216

From the last constraint:

BS 9 147 78.4 x1
=
= 0.5096
BS 1
150

x1

0.9

x2

21 . 6
( 40 )( 0 . 9 )

From the first constraint:

20 x 4
28.8 + 29.6 + 1.56 + 20 x 4

0.2406

83.1255 x4

20x4 + 59.6

x4

0.95

0.60

2. Mass Balances and Constraints with Elementary Modules, II

Consider the following process, which consists of a reactor and a flash vessel. Two feeds
enter the reactor, each containing pure component A and pure component C, in which the
following reactions take place:
Reaction 1:
Reaction 2:

2A
B
2B + C D

Pure A
Flash Vessel
Pure C
Reactor

(a) Express the flowsheet above in terms of elementary modules. Note that except for
mixers, only 1 inlet stream is allowed in all elementary modules.
(b) The following information is available about the process:
Reactor:
Reaction 2 fractional conversion (based on one mole of component B) is 1.2 times
higher than that of Reaction 1 (based on one mole of component A).
Flash Vessel:
90 mole% of component A and 40 mole% of component D in the feed to the flash
drum are known to go to the overhead vapor stream.
The mole fractions of component A and component B in the overhead stream are
0.5907 and 0.0067, respectively.
The mole fraction of component A in the bottom liquid stream is 0.1214.
Process Feeds:
Molar flow rate of A in reactor feed = 100 lbmol/hr
Molar flow rate of C in reactor feed = 40 lbmol/hr
How many constraints are there, and what are they? Using the degree of freedom analysis,
is this problem under-specified, fully specified, or over-specified?
(c) Perform a mass balance to determine the molar flow rates of all species in every stream in
your elementary-module flowsheet.

Solution
(a) Elementary modules
4

Reactor
A

Mixer

Rxn1

Reactor
2

2A ---> B

Rxn2

Separator

2B + C ---> D

(b) Degree of freedom analysis:

First, there are 8 standard input specifications required.
FA, FC, f1, (Rxn 1 conversion), f2 (Rxn 2 conversion),

tA, tB, tC, tD

Component split fractions

in overhead
There are 4 constraints:
1)

f2

1.2f1

2)

xA,4

0.5907

3)

xB,4

0.0067

4)

xA,5

0.1214

1.2f

Four standard input specs are given:

FA = 100

FC = 40

tA = 0.90

# of missing input = # of constraints

Therefore, this problem is fully specified!
9

tD =

0.40

(c) Mixer:
A1 = 100

C1 = 40

lbmol/hr

Answers

Reactor 1:
A2 = (1 f)100

35.0 lbmol/hr

B2 = 0.5f(100) = 50f

32.5 lbmol/hr

C2 = 40

40.0 lbmol/hr

Reactor 2 :
A3 = (1 f)100

35.0 lbmol/hr

B3 = (1 1.2f)(50f) = 50f(1 1.2f)

7.15

C3 = 40 0.5(1.2f) (50f) = 40 3f2

27.325

= 30f2

D3 = 0.5(1.2f)(50f)

12.675

Separator:
A4 =

0.9

A3 =

90 (1 f)

0.5907 ;

stream 4

A3 = A4 + A5 = (1 f)100

0.1214

stream 5

A5 = (1 f)100 A4

B3 = B4 + B5 = 50(1 1.2f)f B5 = 50(1 1.2f)f B4

C3 = C4 + C5 = 40 30f2 C5 = 40 30f2 C4
D3 = D4 + D5 = 30f2 D5 = 30f2 D4

10

( 1 f )100 90 (1 f )

0.1214

0.65

100 - 100f + 50f 60 f + 40 30f +30f - stream 4

90(1 f )
0.5907

10 (1 f )

0.1214

-12.3616 + 102.3616 60f2

10 10f

-1.5007 + 12.4267f 7.284f2

7.284f2 22.4267f + 11.5007 =

f1

22.4267 12.9566
2 (7.284)

f2

0.78

A1

31.5

lbmol/hr

stream 4

53.3266

A5

3.5

lbmol/hr

stream 5

28.8303

0.0067 B4

B4

0.3573 lbmol/hr

stream 4
B5

11

6.7927

t = 0.05

31.5 + 0.3573 + C4 + D4

53.3266 C4 + D4 = 21.4693

3.5 + 6.7927 + C5 + D5

28.8303 C5 + D5 = 18.537

D4

0.3573 lbmol/hr

D5

7.605

C4

16.3993

C5

10.9326

tC

0.60

D4

0.4

12.675

12

7. Degree of Freedom Analysis

Consider the following flowsheet which consists of one mixer, two reactors in series, two
separators, and a splitter, all elementary modules. Feed stream S1 contains pure component A,
while feed stream S2 contains pure component B which react in the first reactor according to
the following two parallel reactions.
A + B ----> C
A ----> D + E

Reaction 1
Reaction 2

The following reaction takes place in the second reactor:

C + D ----> E

Reaction 3
S9

S8
S6

S1

S3

S4

S5

Separator 1

S10

Component A

S2

Reactor 1

Reactor 2

S7

Separator 2

Component B

S11
The overall conversion of the two parallel reactions in Reactor 1 based on component A is
80%, while the conversion of Reaction 3 based on component C is 70%. The first separator
removes 100% of component A in the Reactor 2 outlet as overhead and removes 100% of
component E in Reactor 2 outlet as the bottom. In the second separator, 95% of component B
in S7 is recovered as overhead while 99% of component E in S7 is recovered as the bottom.
The following additional information is available about the process.
1. The ratio of molar flow rate between component A in S1 and component B in S2 is
2 to 1.
2. The flow rate of S2 is 100 lbmol/hr.
3. The flow rate of component C in stream S4 is 60 lbmol/hr.
4. The total flow rate of S8 is 10 lbmol/hr.
5. The product purity of component E in S11 is 99.9 mole%.
6. S7 contains 50 mole% C and 20 mole% D
Perform a degree of freedom analysis on this process. Is the problem fully specified, underspecified, or over-specified? If the problem is over-specified, how many pieces of data are

13

redundant? If the problem is under-specified, how many more pieces of data are needed to
make the problem fully-specified? In any case, write down a list of standard input that are
missing or not given in the problem. Do not perform a mass balance on this problem.

Solution:
First, lets write down all the required standard input in this problem and see which ones are
given in the problem statement:
1. Flow rate of S1
2. Flow rate of S2
3. Overall conversion of the two parallel reactions in Reactor 1
4. Selectivity between Reaction 1 and Reaction 2
5. Conversion of the reaction in Reactor 2
6. Recovery or split fraction of component A in Separator 1
7. Recovery or split fraction of component B in Separator 1
8. Recovery or split fraction of component C in Separator 1
9. Recovery or split fraction of component D in Separator 1
10. Recovery or split fraction of component E in Separator 1
11. Recovery or split fraction of component B in Separator 2
12. Recovery or split fraction of component C in Separator 2
13. Recovery or split fraction of component D in Separator 2
14. Recovery or split fraction of component E in Separator 2
15. Split fraction of the splitter

Given
Given
Given
Given

Given
Given

Given

Note that the split fraction of component A in Separator 2 is not required because no A
is present in Stream S7.
So it is obvious from the list that 8 standard input are missing from this problem.
On the other hand, there are 6 constraints given in the problem. Consequently, this problem is
under-specified and is missing 2 pieces of data needed to make it fully-specified.

14

8. Determination of Tear Streams and Computation Order I

Consider the flowsheet given below.
(a) Find all irreducible groups in the flowsheet using the method by Sargent and Westerberg.
Write down a valid precedence order (calculation sequence) of this flowsheet comprising
these irreducible groups.
(b) For group(s) with more than 1 unit in Part (a), find the minimum number of tear streams and
their locations by B & M method. Also, write down a complete calculation sequence for the
entire flowsheet.
3
2

18
4

B1

B2

B3

B4

B5

9
8

14

10
6

11

B6

12

B7

B8

B9

B10

B11

13
15
19
16
7
17

Solution:
(a) The irreducible groups are: ___B1B2B4B3B5B10, B9, and B6B7B8B11___

The precedence order or computational order is ___B1B2B4B3B5B10

B9

B6B7B8B11___

(b) For each irreducible group, the minimum number of tear streams and their locations:
___For B1B2B4B3B5B10, the tear streams are 3, 4, and 18 (so minimum is 3)_________
15

___For B6B7B8B11, the tear streams are 14, 15 (so minimum is 2)__________________

A complete computational sequence for the entire flowsheet is:

_____Tear 3, 4, 18

B1

B4

_____Update tears 3, 14, 18

B8

B2

B9

B3

B10

Tear 14, 15

B11

B5_________________

B6

B7_________

Update tear 14, 15 _________________________________________

(a) Sargent and Westerberg

B
B
74
B8
1842
46B43

i) B1

B2

B4

B5

B9

B11

ii) B1

B2

B4

B5

B9

B
6B274
B 84
B4
11
111
4B4
4
3

iii) B1

B2

B4

B5

B9

B
B472
B4
8B4
11
164
3
no more output
irreducible group

iv) B1

B2

B4

B5

B9

v)

B1

B2

B4

B
B4
32
B 10
B3
5
154
44

vi) B1

B2

B4

B3 B5 B10

B9

has no more output

B1

no more outputs
irreducible group
The precedence order is (3 irreducible groups):

B1 B2 B4 B3 B5 B10

B9

B6 B7 B8 B11

b) Irreducible group B1 B2 B4 B3 B5 B10

Node

Precursors

16

2 , 18 3

1,5

2 , 18

10

18

9 , 10

Node

Precursors

18

18

4,6

Node

Precursors

18

18

The tear streams are: 3, 4, and 18

Irreducible group:

B6 B7 B8 B11

17

self loop

solf loop

18

self loop

Node

Precursors

11

14

12

11 , 13

14

12 , 17 , 19 15 14

15

12 , 17 , 19 15 14

17

15

19

14

Node

Precursors

12

13

15

12 , 15

Node

Precursors

12

13

14

self-loop

The tear stream are: 14, 15

A complete computational sequence is:

Tear 3, 4, 18

B5

B1

B4

B2

Update tears 3, 14, 18

B11

B6

B7

B9

B8

18

B3

B10

Tear 14 , 15

Update tear 14, 15

self-loop

10. Determination of Tear Streams and Computation Order, III

Consider the flowsheet given below (drawn using A+). A quick analysis of this flowsheet
using the method of Sargent and Westerberg shows that all blocks, B1 through B10, form an
irreducible group. You dont need to carry out this analysis.

21

B6
16
F SP LIT

17
4

B2

B1
1

B3

2
M IXER

14

15

B4

B5

F SP LIT

13

F SP LIT

F SP LIT

F SP LIT

11

18

20
B7

B8
6

F SP LIT

B10

B9
10

M IXER

12
F SP LIT

F SP LIT

19

22

Find the minimum number of tear streams and their locations in this irreducible group by
Barkley & Motard method. Also write down a complete calculation order for this flowsheet.
Answer the following questions:
The tear streams are: ____2, 8, 11, and 12___
Computational order:
B7

B1

B6

B3

Tear Streams 2, 8, 11, and 12

B8

B9

B1

B10

Update tear streams____

Solution: Write down a precursor table:

Streams

Precursors

4, 7, 17

19

B4

B5

B2

2, 15

2, 15

2, 15

3, 11, 16

3, 11, 16

10

6, 9, 19

11

10, 20

12

10, 20

13

14

13, 18

15

13, 18

16

14

17

18

12

19

12

20
Graph Reduction:

Streams

Precursors

4, 7,

2, 15

2, 15

20

17

2, 15

3, 11, 16

14

3, 11, 16

14

10

6, 9, 19

11

10, 20

12

10, 20

13

14

13, 18

15

13, 18

12

12
12

Drawing this flowsheet will show that there is one (and only one) two-way edge pair between
Nodes 5, 2, and 4 with Node 2 being the common node.

So eliminate Node 2 and Stream 2 is the first tear stream we found.

Then we do another round of graph reduction as follows:

Streams

Precursors

15

15

21

15

3,

11, 14

15

3,

11, 14

15

10

5, 9, 12

15

11

5, 10

15

14

8, 12

15

8, 12

Drawing this flowsheet reveals another two-way edge pair between Nodes 14, 8, and 15 with
Node 8 being the common node.

14

15

So eliminate Node 8 and Stream 8 is the second tear stream we found.

Then we do another round of graph reduction as follows:

Streams

Precursors

11, 14, 15

10

9, 12, 15

11

10, 15

12

10, 15

14

12

15
Elimination:
Streams

12

Precursors

22

12
12
12
12

11, 12

10

9, 12

11

10, 12

12

10, 12

Self-loop

So Node 12 is another tear stream (the third one).

Graph Reduction:
Streams

Precursors

11

10

11

10

11
11

Another self-loop

So Node 11 is the last tear stream (the fourth one).

The minimum number of tear streams is 4, and they are: Streams 2, 8, 11, and 12.
The complete computation order is:
Tear 2, 8, 11, and 12
B9

B1

B10

B4

B5

B2

B7

B1

B6

B3

Update tear streams

ASPEN PLUS also found four tear streams, namely Streams 2, 9, 12, and 13 with a
computation sequence of:
Block $OLVER01 (Method: WEGSTEIN) has been defined to converge
streams: 2
9
13
12
COMPUTATION ORDER FOR THE FLOWSHEET:
$OLVER01 B10 B5 B2 B7 B6 B8 B9 B3 B4 B1
(RETURN $OLVER01)

23

B8

Other valid tear stream sets include:

S2, S4, S10, and S15
S2, S8, S10, and S15

24

11. Finding Tear Streams and Computational Sequence Using ASPEN PLUS
(a) Consider the flowsheet below. Use ASPEN PLUS to find the minimum number of tear
streams, their locations, and a computation order for the flowsheet. You must use the same
IDs for streams and blocks as given when you draw your flowsheet in ASPEN PLUS. Submit
a copy of your flowsheet from ASPEN PLUS.
Hint: Pick a simple (e.g. requiring the least input) unit operation module or modules to
simulate blocks A to P in the flowsheet. Your model needs not converge since we are only
interested in the flowsheet analysis, although it is very easy to pick modules that give you
convergence.
2

7
19

18

17

16

11

10

9
13

F
22

20

23
29

21

24

15

25
28

12

14
27

26

31
32
30

33
34

38

36

35

37

(b) For the irreducible group that contains the block D, we are interested in knowing if this
group contains any exclusive tear sets. Use Forder-Hutchisons loop analysis to determine
if there are any exclusive tear sets in this irreducible group? If so, write down 3 such tear
sets.

Solution:
(a) (Not assigned but good to know) Output from the Run Control Panel

25

->Processing input specifications ...

Flowsheet Analysis :
Block $OLVER01 (Method: WEGSTEIN) has been defined to converge
streams: 29
34
36
Block $OLVER02 (Method: WEGSTEIN) has been defined to converge
streams: 6
12
COMPUTATION ORDER FOR THE FLOWSHEET:
A
$OLVER01 N O K F G B C H M L P
(RETURN $OLVER01)
$OLVER02 I D J E
(RETURN $OLVER02)

Note: Some of you may get other sets of tear streams such as Streams 24, 31, and 28 in the first
loop from ASPEN PLUS.

2
1
A

3
FSPLIT

E
8

4
MIXER

D
5

FSPLIT

7
FSPLIT

FSPLIT

10
19

18

17

11

16

20

15
12

MIXER

FSPLIT

21

FSPLIT

24

25

23

22

28

N
27

FSPLIT

FSPLIT

MIXER

31
33

34

30
32
38
O

P
36

35
MIXER

37

26

FSPLIT

14

29

MIXER

FSPLIT

MIXER

26

13

The minimum number of tear streams is: 5

The tear streams are: Streams 29, 34, 36, 6, and 12
The computational order is: A Tear streams 29, 34, and 36 N
G B C H M L P Update streams 29, 34, and 36
12 I D J E Update streams 6 and 12

O K F
Tear streams 6 and

(b) Use Forder-Hutchison loop finder:

i) D S7 E S6 D

A loop

ii) D S10 J S9 E S6 D

A loop

ii) D S10 J S12 I S11 D

A loop

iv) D S10 J S12 I S14 J

A loop, but this loop doesnt contain

Block D

So there are altogether 3 loops.

The incidence matrix looks as follows:

Loop 1
Loop 2
Loop 3

S7

S6

X
X

S10

S9

X
X

S12

S11

S14

Yes, there are exclusive tear sets, namely {S6, S12}, {S6, S11}, and {S7, S10}.

27