College of Engineering

Petroleum and Chemical Engineering Department

Spring 2019
Chemical Engineering Reactions
CHPE4512

Project Name:

Production of Cumene
Memo IV

Done By
 Said Nasser AL-Jabri 114812
 Marwan Khamis AL-Qureini 110771
 Mahmood Salim AL-Rahbi 107451
 Waleed Eid AL-Daraai 115965

Submitted 15/April/2019
Chapter4. Multiple Reaction System
The purpose of this memo is to modify our reactor by including multiple reactions
instead of using a single reaction. There are two reactions which are occurring on
one process, which are in term of complex reactions type, and one of them is
produce cumene. These reactions are as following[1]:

𝐶6 𝐻6 + 𝐶3 𝐻6 → 𝐶9 𝐻12 ……………………….……….Rxn1

−𝑟𝑎 = 𝑘1 𝑐𝑝 𝑐𝑏 𝑚𝑜𝑙𝑒⁄
𝑔 𝑐𝑎𝑡 𝑠𝑒𝑐
−24.90 6
𝑘1 = 3.5 × 104 exp( 𝑅𝑇 ) 𝑑𝑚 ⁄𝑔 𝑐𝑎𝑡 sec. 𝑚𝑜𝑙𝑒

𝐶3 𝐻6 + 𝐶9 𝐻12 → 𝐶12 𝐻18 ……………………………….Rxn2

−𝑟𝑎 = 𝑘2 𝑐𝑝 𝑐𝑏 𝑚𝑜𝑙𝑒⁄
𝑔 𝑐𝑎𝑡 𝑠𝑒𝑐
−35.08 6
𝑘2 = 2.9 × 106 exp( 𝑅𝑇 ) 𝑑𝑚 ⁄𝑔 𝑐𝑎𝑡 sec. 𝑚𝑜𝑙𝑒

Where 𝐶6 𝐻6 is Benzene, 𝐶3 𝐻6 is Propylene, 𝐶9 𝐻12 is Cumene and 𝐶12 𝐻18 is p-

diisopropyl benzene.
The following values and parameters have been found from previous memos and
used to perform this memo. Some of these parameters to be optimized in order to
reach the desired capacity.

Table 4-1: Specifications used for polymath code

Parameter value
Weight (kg) 53207
volume (m3) 53.207
D (m) 2.568
L(m) 10.727
Nt 249
T(K) 623
P(bar) 25
4.1. Effect of weight of catalyst on the flow rate of spices

The figure below shows the effect of catalyst weight on the flow rate of species. It
can be seen from the figure, the propylene (C3H6) (A) flow rate decreases more
than the benzene (C6H6) (B) as the weight of catalyst increases until reach a value
which is close or equal to zero. That is because the propylene is consumed in both
reactions. However, the flow rate of P-diisoproplbenzene (C12H18) is increasing
with the increase in the weight of catalyst until it reach a point where this increase
become smaller due to the decrease in the amount of the reactant during the
reaction process. The flow rate of cumene (C9H12) is increasing as the weight of
catalyst increases and then start to decrease or it become constant because on the
first reaction the cumene is produced and then is start to consume on the second
reaction to produce the Pdiisoproplbenzene.

0.0018

0.0016

0.0014
Flow rate(kmol/s/tube)

0.0012
FA
0.001
FB
0.0008 FC
FD
0.0006

0.0004

0.0002

0
0 50 100 150 200 250
Weight/Tube (kg)

Figure 4-1 :Mole Flow Rate of Species versus the Weight of the Catalyst

4.2. Reaction Pathway Diagram for Multiple Reaction of Cumene Production

The reactions below show pathway for multiple reaction of cumene production.
The first reaction is propylene (C6H3) reacts with benzene (C6H6) to produce
cumene (C9H12). Then propylene reacts with the product of the first reaction which
is cumene to produce undesired product diisopropylbenzene (C12H18) in the second
reaction.
Figure 4-2: The Reaction Pathway for Multiple Reaction of Cumene Production
4.3. Relationship between Temperature and Selectivity
The relationship between the temperature and both the overall selectivity as well
as the instantaneous selectivity is inversely proportional as illustrated in figures 4-
3 and 4-4. That is because the desired product (cumene) and undesired product
(DIPB) will increase as the temperature increase. However, the production of
DIPB is faster than the production of cumene that is cause to decreases the
selectivity of cumene. In addition, the activation energy of undesired product is
more than the activation energy of desired product.

0.979
0.978
0.977
Overall Selectivity

0.976
0.975
0.974
0.973
0.972
0.971
0.97
0.969
640 650 660 670 680 690 700
Temperature (K)

Figure 4-3: The Relationship between Overall Selectivity and Temperature

 0.985

Instantaneous Selectivity 0.98

0.975
0.97
0.965
0.96
0.955
0.95
640 650 660 670 680 690 700

Temperature (K)

Figure 4-4: The relationship between Instantaneous Selectivity and temperature

4.4. Optimization

The optimization of the parameters have been done and the optimized
parameters are as following:
Temperature (K) 687

Pressure (bar) 25
Weight of catalyst (kg) 5.32076E+04
Reactor volume (m3) 53.207
Number of tubes (Din=6.407 in) 249
Conversion 0.99
Selectivity of cumene 97%
Pressure drop Less than 10% of P0

The choice of the parameter above was based on the target that we want to reach to.
and these values is changed many times until we get the best optimized value of
these parameter that give us the amount of cumene we want to produce per year.
Group Deities
The Leader of this Memo is Said Nasser AL-Jabri and the tasks have been done by the
members of group as following:
Said Nasser AL-Jabri
Marwan Khamis AL-Qureini
Mahmood Salim AL-Rahbi
Waleed Eid AL-Daraai
4.3+ (hand calculation) + Polymath
algorithm.
4.4+ (hand calculation) + Polymath
algorithm.
4.1+ (hand calculation) + Polymath
algorithm.
4.2+ (hand calculation) + Polymath
algorithm.

Appendix

#MBE
d(FA/)d(W = )ra
d(FB/)d(W = )rb
d(FC/)d(W = )rc
d(FD/)d(W = )rd

#d(x)/d(W) = (-ra / Fa0)

#Rate Law
r1a- = K1 * CA * CB
r2a- = K2 * CA * CC
#Stoich
#CA = CA0 * (1 - x) / (1 + eps * x) * y
#CB = CA0 * (thB - x) / (1 + eps * x) * y
ra-((=K1 * CA * CB(-)K2 * CA * CC))
rb-(=K1 * CA * CB)
rc((=K1 * CA * CB(-)K2 * CA * CC))
rd(=K2 * CA * CC)
CA=CT0(*FA/FT*)y
CB=CT0(*FB/FT*)y
CC=CT0(*FC/FT*)y
CD=CT0(*FD/FT*)y
FT=FA+FB+FC+FD+FI
#parameter
K13.5=e4*EXP(/1000*24.90-(R*T0 )) # (dm3)^2.mol-1.g-1.s-1
K22.9=e6*EXP(/1000*35.08-(R*T0 )) # (dm3)^2.mol-1.g-1.s-1
R 1.987= #cal.mol-1.K-1
thB2.1 =

R0 # 8.314 = KJ/Kmol*K
T0 # 687 = k
yA00.314 =
CA0 = yA0( *P0(/R0 * T0( # 3- ^ 10 * ))kmol/m3)
CT0( = P0(/R0 * T0( # 3- ^ 10 * ))kmol/m3)
FA08.483=e4-
eps0.314-=
 #pressure drop
#d(y)/d(W) = (-alpha / (2 * y)) * (1 + eps * x)
d(y/)d(W -( = )alpha * 2( / y(* ))FT/FT0)
FI44.67=e6-
FT02.6=e3-
y1 = )0(
alpha * 2( = beta( / )Ac * P0 * densc - 1( * phi))
beta( = G - 1( * phi - 1( * 150(( * )phi * )vis / Dp * 1.75 + )G( / ))gc * dens0 * Dp( * phi))3 ^
densc( # 2000 = kg/m3)
dens0 * 66.84(( = P0( / )R0 * T0( # 3-^10*))kg/m3)

V1 = W ( / densc-1( *phi))
P01.01325*25= e5 # pa
phi0.5 =
# L1 = V/(Ac*Nt) # m
pi 3.14159 =

Nt*4( =V*3.14(/)Dt*2^L)
L # 10.272=m
V# 53.207=m3
# Dt = 2.568 # m
Dt(=Din0.3048*)12/
Din # 6.407=in
Ac((( = pi(( * )4 / Dt)))2 ^ )
Dp # 0.005 = m
gc1.0 =
Fa0 / 0.041567 = Nt( # Kmol/s)
Fb0 / 0.0831 = Nt
FI0/0.002189 = Nt
Ma( # 42.08 = kg/kmol)
Mb78.11 =
MI44.1 =
massflow(( = Fa0 * Ma (+ )Fb0 * Mb (+ )FI0 * MI))

G( = massflow/Ac # )kg/s.m2
vis1.63 = E # 05-pa.s (kg/s.m)

Pf =y*P0
deltaP=P0-Pf
FA8.483=)0(e4-
FB1.7=)0(e3-
FC0=)0(
FD0=)0(
W 0 = )0(
#x(0) = 0
W(f # 213.7 = )kg/tube #5.32076E+04
#Selectivity
#SC=FC/(FD+1^-6)
SCins(=rc(/rc+rd))
SCove=FC(/FP)0.00001+
FP=FC+FD
Time=V/v0
v0=FA0/CA0
X(=CA0-CA/)CA0

Calculated values of DEQ variables

 Variable Initial value Minimal value Maximal value Final value
1 Ac 0.0208001 0.0208001 0.0208001 0.0208001
2 alpha 5.042E-06 5.042E-06 5.042E-06 5.042E-06
3 beta 132.8265 132.8265 132.8265 132.8265
4 CA 0.1450915 0.0013294 0.1450915 0.0013294
5 CA0 0.1392578 0.1392578 0.1392578 0.1392578
6 CB 0.2907644 0.2207793 0.2907644 0.2207793
7 CC 0 0 0.2062121 0.2062121
8 CD 0 0 0.0036824 0.0036824
9 CT0 0.4434962 0.4434962 0.4434962 0.4434962
10 deltaP 0 0 1007.275 1007.275
11 dens0 29.64328 29.64328 29.64328 29.64328
12 densc 2000. 2000. 2000. 2000.
13 Din 6.407 6.407 6.407 6.407
14 Dp 0.005 0.005 0.005 0.005
15 Dt 0.1627378 0.1627378 0.1627378 0.1627378
16 eps -0.314 -0.314 -0.314 -0.314
17 FA 0.0008483 5.248E-06 0.0008483 5.248E-06
18 Fa0 0.0001668 0.0001668 0.0001668 0.0001668
19 FA0 0.0008483 0.0008483 0.0008483 0.0008483
20 FB 0.0017 0.0008715 0.0017 0.0008715
21 Fb0 0.0003335 0.0003335 0.0003335 0.0003335
22 FC 0 0 0.000814 0.000814
23 FD 0 0 1.454E-05 1.454E-05
24 FI 4.467E-05 4.467E-05 4.467E-05 4.467E-05
25 FI0 8.786E-06 8.786E-06 8.786E-06 8.786E-06
26 FP 0 0 0.0008285 0.0008285
27 FT 0.002593 0.0017499 0.002593 0.0017499
28 FT0 0.0026 0.0026 0.0026 0.0026
29 G 1.60863 1.60863 1.60863 1.60863
30 gc 1. 1. 1. 1.
31 K1 0.000419 0.000419 0.000419 0.000419
32 K2 2.003E-05 2.003E-05 2.003E-05 2.003E-05
33 L 10.272 10.272 10.272 10.272
34 Ma 42.08 42.08 42.08 42.08
35 massflow 0.0334597 0.0334597 0.0334597 0.0334597
36 Mb 78.11 78.11 78.11 78.11
37 MI 44.1 44.1 44.1 44.1
38 Nt 249.1536 249.1536 249.1536 249.1536
39 P0 2.533E+06 2.533E+06 2.533E+06 2.533E+06
40 Pf 2.533E+06 2.532E+06 2.533E+06 2.532E+06
41 phi 0.5 0.5 0.5 0.5
42 pi 3.14159 3.14159 3.14159 3.14159
43 R 1.987 1.987 1.987 1.987
44 R0 8.314 8.314 8.314 8.314
45 r1a -1.767E-05 -1.767E-05 -1.23E-07 -1.23E-07
46 r2a 0 -1.539E-07 0 -5.492E-09
47 ra -1.767E-05 -1.767E-05 -1.285E-07 -1.285E-07
48 rb -1.767E-05 -1.767E-05 -1.23E-07 -1.23E-07
49 rc 1.767E-05 1.175E-07 1.767E-05 1.175E-07
50 rd 0 0 1.539E-07 5.492E-09
51 SCins 1. 0.9553383 1. 0.9553383
52 SCove 0 0 0.9727341 0.9707395
53 T0 687. 687. 687. 687.
54 thB 2.1 2.1 2.1 2.1
55 Time 8734.515 8734.515 8734.515 8734.515
56 V 53.207 53.207 53.207 53.207
57 v0 0.0060916 0.0060916 0.0060916 0.0060916
58 V1 0 0 0.2137 0.2137
59 vis 1.63E-05 1.63E-05 1.63E-05 1.63E-05
60 W 0 0 213.7 213.7
61 X -0.0418911 -0.0418911 0.9904537 0.9904537
62 y 1. 0.9996024 1. 0.9996024
63 yA0 0.314 0.314 0.314 0.314

Differential equations
1 d(FA)/d(W) = ra
2 d(FB)/d(W) = rb
3 d(FC)/d(W) = rc
4 d(FD)/d(W) = rd
5 d(y)/d(W) = (-alpha / (2 * y)) *(FT/FT0)

Explicit equations
1 T0 = 687
k

2 FI = 44.67e-6
3 R = 1.987
cal.mol-1.K-1

4 R0 = 8.314
KJ/Kmol*K

5 FT = FA+FB+FC+FD+FI
6 P0 = 25*1.01325e5
pa

7 K1 = 3.5e4*EXP(-24.90*1000/(R*T0))
 (dm3)^2.mol-1.g-1.s-1

8 CT0 = (P0/(R0 * T0)) * 10 ^ -3

(kmol/m3)

9 CC = CT0*(FC/FT)*y
10 CA = CT0*(FA/FT)*y
11 CB = CT0*(FB/FT)*y
12 K2 = 2.9e6*EXP(-35.08*1000/(R*T0))
(dm3)^2.mol-1.g-1.s-1

13 r2a = -K2 * CA * CC
14 r1a = -K1 * CA * CB
15 thB = 2.1
16 rb = (-K1 * CA * CB)
17 ra = ((-K1 * CA * CB)-(K2 * CA * CC))
18 yA0 = 0.314
19 rc = ((K1 * CA * CB)-(K2 * CA * CC))
20 CA0 = yA0* (P0/(R0 * T0)) * 10 ^ -3
(kmol/m3)

21 FA0 = 8.483e-4
22 eps = -0.314
23 rd = (K2 * CA * CC)
24 FT0 = 2.6e-3
25 MI = 44.1
26 vis = 1.63E-05
pa.s (kg/s.m)

27 densc = 2000
(kg/m3)

28 CD = CT0*(FD/FT)*y
29 phi = 0.5
30 dens0 = ((66.84 * P0) / (R0 * T0))*10^-3
(kg/m3)

31 V1 = W / (densc* (1-phi))
32 pi = 3.14159
33 Din = 6.407
in

34 L = 10.272
m

35 V = 53.207
m3

36 Dt = (Din/12)*0.3048
37 Nt = (4*V)/(3.14*Dt^2*L)
38 Ac = (((pi / 4) * ((Dt) ^ 2)))
39 Dp = 0.005
 m

40 gc = 1.0
41 Fa0 = 0.041567 / Nt
(Kmol/s)

42 Fb0 = 0.0831 / Nt
43 FI0 = 0.002189/Nt
44 Ma = 42.08
(kg/kmol)

45 Mb = 78.11
46 massflow = ((Fa0 * Ma) +( Fb0 * Mb) +( FI0 * MI))
47 G = (massflow/Ac)
kg/s.m2

beta = (G * (1 - phi) * ((150 * (1 - phi) * vis / Dp) + 1.75 * G)) / (gc * dens0 * Dp *
48
(phi ^ 3))
49 alpha = (2 * beta) / (Ac * P0 * densc * (1 - phi))
50 Pf = y*P0
51 deltaP = P0-Pf
52 SCins = (rc/(rc+rd))
53 FP = FC+FD
54 SCove = FC/(FP+0.00001)
55 v0 = FA0/CA0
56 Time = V/v0
57 X = (CA0-CA)/CA0

General
Total number of equations 62
Number of differential equations 5
Number of explicit equations 57
Elapsed time 1.157 sec
Solution method RKF_45
Step size guess. h 0.000001
Truncation error tolerance. eps 0.000001