Assignment 1 (CHE555)

ANSWER

Question 1
(a) Graphical method

Parameter Value
Reactor volume (V )(dm3) 600
Volumetric flowrate ( v o)( dm3/min) 10
Initial concentration (C Ao)(M) 4
Rate constant (k )(dm3/mol.min) 0.1

vo X
V=
k C Ao ( 1− X )2

vo X
f ( x )= −V
k C Ao ( 1− X )2

Equation 1

Result

X F(X)
0 -600.0000
0.1 -596.9140
0.2 -592.1880
0.3 -584.6940
0.4 -572.2220
0.5 -550.0000
0.6 -506.2500
0.7 -405.5560
0.8 -100.0000
0.9 1650.0000
 Gr aphical Method
2000

1500

1000
f(X)

500

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9
-500

-1000
X

Based on the graph, the approximate conversion value is 0.8200.

(b) False position method

Initial guess, Xl=0.6 and Xu=0.9, the equation given:

vo X
f ( x )= −V
k C Ao ( 1− X )2

False position method equation:

f ( X u ) ( X L −X u )
X r =X u−
new
f ( X L )−f ( X u )

Xr − Xr
Approxiamate error, Ea :
| Xr
× 100 %
new

new
old

|
1st iteration

( 10 ) ( 0.6 )
X L =0.6 , f ( 0.6 )= −600=−506.25
( 0.1 )( 4 ) ( 1−0.6 )2

( 10 )( 0.9 )
X u =0.9 , f ( 0.9 )= −600=1650
( 0.1 ) ( 4 )( 1−0.9 )2
 f ( X u ) ( X L −X u )
X r =X u−
new
f ( X L )−f ( X u )

1650 ( 0.6−0.9 )
X r =0.9− =0.6704
new
(−506.25 )− (1650 )

(10 )( 0.6704 )
X r=0.6704 , f ( 0.6704 )= −600=−445.7236
( 0.1 ) ( 4 )( 1−0.6704 )2

2nd iteration

f ( X L ) f ( X r )=(−506.25 )(−445.7236 )=225647.5725

X L =0.6704 , f ( X L )=−445.7236

X u =0.9 , f ( X u ) =1650

1650 ( 0.6704−0.9 )
X r =0.9− =0.7193
new
(−445.7236 )−( 1650 )

( 10 )( 0.7193 )
X r=0.7193 , f ( 0.7193 ) = −600=−371.8661
( 0.1 ) ( 4 ) ( 1−0.7193 )2

ϵ a= |0.7192−0.6704
0.7192 |× 100 %=6.7873 %

iteration Xl Xu f(xl) f(xu) Xr f(Xr) f(Xl)f(Xr) Ea

- 225627.012
1 0.6000 0.9 -506.25 1650 0.6704 445.683 4
- - 165736.536
2 0.6704 0.9 445.689 1650 0.7193 371.866 1 6.7873
- - 108922.875
3 0.7193 0.9 371.871 1650 0.7525 292.905 6 4.4176
- -
4 0.7525 0.9 292.905 1650 0.7747 218.327 63949.1249 2.8703
- -
5 0.7747 0.9 218.327 1650 0.7894 155.183 33880.7503 1.8545
6 0.7894 0.9 - 1650 0.7989 - 16487.0875 1.1905
 155.183 106.243
- -
7 0.7989 0.9 106.243 1650 0.8050 70.7571 7517.4191 0.7599
- -
8 0.8050 0.9 70.7571 1650 0.8089 46.2235 3270.6387 0.4829
-
9 0.8089 0.9 46.2235 1650 0.8114 -29.806 1377.7360 0.3059
-
10 0.8114 0.9 -29.806 1650 0.8130 19.0556 567.9709 0.1934
- -
11 0.8130 0.9 19.0556 1650 0.8140 12.1152 230.8626 0.1221
- -
12 0.8140 0.9 12.1152 1650 0.8146 7.67525 92.9873 0.0770
- -
13 0.8146 0.9 7.67525 1650 0.8150 4.85143 37.2360 0.0485
- -
14 0.8150 0.9 4.85143 1650 0.8152 3.06212 14.8557 0.0306
- -
15 0.8152 0.9 3.06212 1650 0.8154 1.93099 5.9129 0.0193
- -
16 0.8154 0.9 1.93099 1650 0.8155 1.21699 2.3500 0.0121
- -
17 0.8155 0.9 1.21699 1650 0.8155 0.76672 0.9331 0.0076
- -
18 0.8155 0.9 0.76672 1650 0.8156 0.48293 0.3703 0.0048
- -
19 0.8156 0.9 0.48293 1650 0.8156 0.30414 0.1469 0.0030

Based on the above table, the conversion that can be achieved in 600 dm3 CSTR is
0.7989 with an approximate error value less than 1%.

(c) Secant method

Initial estimates of X1=0.6 and X0=0.9

vo X
Equation given: f ( x )= −V
k C Ao ( 1− X )2

Secant method equation:

f ( X i ) ( X i−1− X i )
X i +1=X i −
f ( X i−1 )−f ( X i )
st
1 iteration
(10 )( 0.6 )
X i−1=0.6 , f ( 0.6 )= −600=−506.25
( 0.1 ) ( 4 )( 1−0.6 )2
 ( 10 )( 0.9 )
X i =0.9 , f ( 0.9 )= −600=1650
( 0.1 ) ( 4 )( 1−0.9 )2

f ( X i ) ( X i−1− X i )
X i +1=X i −
f ( X i−1 )−f ( X i )

1650 ( 0.6−0.9 )
X i +1=0.9− =0.6704
(−506.25 )−( 1650 )

( 10 )( 0.6704 )
X i +1=0.6704 , f ( 0.6704 )= −600=−445.7236
( 0.1 ) ( 4 )( 1−0.6704 )2

ϵ a= |0.6704−0.9
0.6704 |
×100 %=34.2482 %
 Iteration Xi-1 Xi f(xi-1) f(Xi) Xi+1 f(Xi+1) Ea
1 0.6 0.9 -506.25 1650 0.6704 -445.683 -
34.2412
2 0.9 0.6704 1650 -445.683 0.7192 -371.913 6.7890
3 0.6704 0.7192 -445.683 -371.913 0.9652 19355.9 25.4890
4
4 0.7192 0.9652 -371.913 19355.9 0.7238 -362.725 -
4 33.3448
5 0.9652 0.7238 19355.9 -362.725 0.7282 -353.484 0.6098
4

Based on the data above, the conversion, X that can be achieved is 0.7238.

Question 2

(a) Total mass balance equation

Separator 1
600+ F 21 C 2=F13 C1 + F 12 C1
600+ 40C 2=90C 1 +110 C1
600=200C 1−40C 2
Separator 2
250+ F 12 C 1=F21 C 2 + F23 C2
250+110 C 1=40C 2 +120C 2
−250=110 C1 −160C 2
Separator 3
F 13 C1 + F 23 C 2+150=F 33 C3
90 C 1+120 C 2+ 150=140 C3
−150=90 C1 +120 C2−140C 3
(b) Simultaneous linear algebraic equations
i) Naïve Gauss Elimination method

600=200C 1−40C 2 +0 C3
−250=110C1 −160C 2 +0 C3
−150=90 C1 +120 C2−140C 3

200 −40 0 600

1/200×R1R1
[|110 −160
90
0 −250
120 −140 −150 | ]
1 −1 /5 0 3

90
-1/160×R2R2
[|
110 −160 0 −250
120 −140 −150 | ]
1 0 3

[| | ]
−1/5
−11 /16 −1 0 25/16
90 120 −140 −150
-1/140×R3R3
1 −1/5 0 3

[|
−11 /16 1 0 25 /16
−9/14 −6 /7 1 15 /14
(1/5×R2) +R1R1
| ]
69/80 0 0 53 /16

80/69×R1R1
[|
−11 /16 1 0 25 /16
−9/14 −6 /7 1 15 /14 | ]
1 0 0 265 /69

[|−11 /16 1 0 25 /16

−9/14 −6 /7 1 15/14
C1=265/69=3.8406
| ]
Backward substitution

C2
−11 / 16 C 1+ C 2=25 / 16
C 2=25 / 16+ ( 11 / 16 ×265 / 69 )
C 2=4.2029
C3
−9 / 14 C 1−6 / 7 C 2+C 3=15 /14
C 3=15 / 14 +9 /14 C 1+ 6 / 7 C 2
C 3=15 / 14 + ( 9 /14 × 3.8406 ) + ( 6 / 7 ×4.2029 )
 C 3=7.1429

ii) Gauss Jordan method

200 −40 0 600

[|
R11/200×R1
−110 160 0 250
−90 −120 140 150 | ]
1 0 3

[| | ]
−0.2
−110 160 0 250
−90 −120 140 150
R2R2×110R1
1 0 3

[| | ]
−0.2
0 138 0 580
−90 −120 140 150
R3R3×90R1
1 −0.2 0 3

R3R3+R2
[|
0 138 0 580
0 −138 140 420 | ]
1 −0.2 0 3

R31/140R3
[| 0 138
0 0 | ]
0 580
140 1000

1 −0.2 0 3

[| | ]
0 138 0 580
0
R21/138R2
0 1 7.1429

1 −0.2 0 3

[| | ]
0
0
R1R1+0.2R2
1
0
0 4.2029
1 7.1429

1 0 0 3.8406

[| | ]
0 1 0 4.2029
0 0 1 7.1429

C 1 3.8406

[| | ]
C 2 4.2029
C 3 7.1429
Question 3

MATLAB COMMANDS
A=[ 200 −40 0 ;−110 160 0 ;−90 −120 140 ]
200 −40 0
A=−110 160 0
−90 −120 140
A=[ 600; 250 ; 150 ]
600
B=250
150
ANS= A / B
3.8406
ANS=4.2029
7.1429