Example of BKF2453 Integrated Miniproject: 50,000 Metric Tonnes per

Annum Production of Cumene from Alkylation of Benzene

Instruction
The reaction stoichiometry undergoes as follows
1. C3H6

propylene (P)
2. C3H6

C6H6

C9H12

benzene (B)

cumene (C)

C9H12

p-diisopropyl benzene (PDIPB)

C12H18

and the reaction kinetics are based on the power law model
(i)

(ii)

where both reaction rates are in kmol kgcat-1 s-1, CP is concentration of propylene in kmol m3
, CB is concentration of benzene in kmol m-3 and CC is concentration of cumene in kmol m-3.
The specific rate constants (m6 kgcat-1 kmol-1 s-1) are given by

(iii)

(iv)

Subscript numbers denote the number of reaction and the values of the parameters can be
seen in Table 1
Table 1: parameters of the reaction between from 300 350 oC and 30 40 bar.
Ai
Ei
(m kgcat kmol-1 s-1) (kJ kmol-1)
1
3.5 x 104
-1.04 x 105
6
2
2.9 x 10
-1.47 x 105
The reaction occurs in gas phase with the feed of pure benzene liquid at 28oC and 1 bar and
the feed of propylene liquid at the same temperature and 12 bar (from the vapour pressure
graph, the gaseous propylene liquefied at 10.17 bar for the temperature of 28oC). However
propylene feed contains 4.8% propane (PA) which does not involve in any reaction with
components of the reaction. The catalyst is zeolite-base type costed $1.8/kg with void
fraction, = 0.5, particle diameter, DP = 1 cm and bulk density, b = 2,500 kg m-3. For the
ease of calculation in this particular BKF2453 miniproject, the feed flow is assumed similar to
the air properties at 300oC and 30 bar.
Reaction

-1

The unreacted propylene will be separated under cryogenic condition from the inert
propane. Although the separation is costly, propane cannot be recycled together

continuously as it will accumulate in the reactive unit. Thus, propylene will recycled
internally and propane will be incinerated so as to generate steam for the process.
The block flow diagram of the process proposed at level 2 can be seen in Figure 1. F is molar
rate of input, P is molar flow rate of output for the respective components where,
additionally, the subscript G denotes the outlet gas of unconverted propylene and propane
and the subscript PA denotes propane.

FPA
FP, FPA

PC
Process

FB

PPDIPB

Figure 1
The prices of material involved in the components are as in Table 2.
Table 2: Physical property and prices of components
Components
Propylene
Benzene
Cumene
PDIPB
Propane

Purity (%)
95.2
99.9
99.9
Not necessary
Not necessary

Boiling Points (oC)

-42.7
80.1
152.4
203
-46

Price/ Cost
$167/kmol
$267/kmol
$1200/kmol
$0.1/kW fuel
$0.1/kW fuel

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

Table of Contents
1.

Introduction ....................................................................................................................... 4

2.

Level 2 Decision: Input-Output Structure of the Process Flowsheet ................................ 4

2.1.

Mole Balances in Term of Extent of Reaction ........................................................... 5

2.1.1.
2.2.
3.

Economic Potential .................................................................................................... 9

Level 3 Decision: Recycle Structure of the Flowsheet ..................................................... 10

3.1.

Mole Balances for the Reactor ................................................................................ 11

3.2.

Reactor Design ......................................................................................................... 12

3.2.1.

Thermal Effect: Adiabatic or not ..................................................................... 13

3.2.2.

Reactor Design ................................................................................................. 14

3.2.3.

Reactor Cost .................................................................................................... 16

3.3.

Compressor Design and Costs ................................................................................. 16

3.3.1.

Efficiency.......................................................................................................... 17

3.3.2.

Annualized Installed Cost ................................................................................ 17

3.3.3.

Operating Cost ................................................................................................. 17

3.4.
4.

Reaction Selectivity, Yield and Stoichiometry ................................................... 6

Economical Potential ............................................................................................... 17

References ....................................................................................................................... 18

5. Appendix A
6. Appendix B
7. Appendix C
8. Appendix D

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

1. Introduction
Conceptual design should normally start with decision on the mode of operation. Since the
BKF2453 students do not learn the process economics in attaining right production rate and
detail qualitative analysis in order to decide either batch or continuous, the mode of
operation for the projects has thus been set to continuous one. The process runs for 8000 hr
yearly with the remaining hours are for plant turn-around and cleaning.

2. Level 2 Decision: Input-Output Structure of the Process Flowsheet

Raw Material and Impurities Management
The available raw materials for the process must be sought out from local or overseas
market. Their prices are usually based on the place of origin (Biegler, Grossmann, &
Westberg, 1997; Poling, THompson, Friend, Rowley, & Wilding, 2008) (incurring shipment
cost) and purity. Nevertheless, in this project, they are all readily given for the sake of
brevity.
From the project instruction, the benzene liquid is fed to the process in pure form. Thus
there is no need to pre-treat anything. However, the propylene feed is having 4.8% propane.
Propane can remain in the feed to the reactor as the composition is relatively low and it is
considered inert to the reaction. However, propane will be separated from propylene and
taken out from the process.
Output Decision
The raw materials costs normally fall in the range from 33 to 85% of the total processing
cost, and these costs are essential to be estimated before any other detail is added to the
design (Douglas, 1988). At this level, the impurity comes from the fresh propylene feed
which is propane.
As the rule of thumb in a process design, it is desirable to recover more than 99% of all
valuable materials. Thus at this level of decision, the mole balances are calculated for the
overall system in which the limiting reactant is assumed to get fully converted due to the
recycle. The recycle streams will not appear because it comes out from and goes in again
into the process, except for the recycle and purge, which is not in this case.
As referred to the heuristics of the destination code in Table 5.1-3 of the Douglas textbook,
the destination of products and impurity of the process are classified based on the boiling
point at the atmospheric pressure of all species in the process as can be summarised in
Table 2.1.

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

Table 2.1 Destination Code for Toluene HDA Process

Boiling Point (oC)
-42.7
-46
152.4
111
203

Components
Propylene
Propane
Cumene
Benzene
PDIPB

Destination Code
Recycle
Fuel
Primary product
Recycle
Fuel

Outlet components exit the process at the ambient condition. From the boiling point, the
purge stream of propane is in gas phase while both cumene and p-diisopropyl benzene exit
as in liquid phase. However, cumene is the main product and must exit separately at a
standard purity to a particular price which, in this case, it is 99.9%. Figure 2.1 shows the
streams of input and output materials of the process.

5 propane
1 Propylene, propane

3 Cumene
Process

2 Benzene

4 p-diisopropyl benzene

(a)
FFPA
FFP, FFPA

PC
Process

FFB

PPDIPB

(b)
Figure 2.1 Input-Output Stream and the Respective Nomenclatures of the Benzene
Alkylation Process

2.1.

Mole Balances in Term of Extent of Reaction

The benzene alkylation occurs in gas phase with a side reaction of p-diisopropyl benzene
synthesis as follows
C3H6

propylene (P)
C3 H 6
P

C 6 H6

benzene (B)
+

C9H12
C

C9H12

(2.1a)

cumene (C)

C12H18

(2.1b)

p-di-isopropyl benzene (PDIPB)

5

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

Analysis of mole balance follows the extent of reaction method (Felder & Rousseau, 2005).
The symbols 1 and 2 are used to denote the extents of reaction for the first and second
reactions (Eq. (2.1), respectively. The mole balance of all chemical species are generally
computed using the correlation as follows
i = +

where i is molar flow rate of the species i and I is the stoichiometric coefficient. Hence,
the final flow rate from Figure 3.1 can be summarised as in Table 2.2.
Table 2.2 Mole Balance for the Second Level of Decision
Species
Benzene
Propylene
Cumene
p-diisopropyl benzene

Inlet
FFB
FFP
0
0

Change
- 1
- 1 - 2
1 - 2

Outlet
0
0
PC
PPDIPB

In total, other than PC, there are 5 unknown variables. Information available to solve those
variables can be detailed based on the material and energy balance textbook as follows
(Felder & Rousseau, 2005)
Number of unknown variables in the process
2 Independent reactions
4 equation of extent of reactions
Composition of inert propane in the feed and purge (4.8%)
Total (Variables can be calculated by specifying any one of them)

4
+2
-4
-1
1

From the degree of freedom, one variable, any of FFP, FFB, or PPDIPB, must first be specified
before the others can be calculated. In chemical reaction engineering, they can be expressed
in conversion of the limiting reactant, which is the reactor design variable and thus will be
the variable to calculate the mole balance.

2.1.1. Reaction Selectivity, Yield and Stoichiometry

The extent of reaction will be calculated in the stoichiometric manner employing the
conversion and flow of limiting reactant. The limiting reactant can first be identified from the
scheme of reactor through selectivity analysis. Thus,

/ =

(2.2)

From the equation, the selectivity is declined by cumene concentration.

Physically, the reaction can be simultaneously optimized by the different phase of
components appeared. To check it, vapour pressure of cumene at 300 oC can be computed
from the logarithmic equation given in Perry Handbook (Poling et al., 2008)
Ln PP = C1 + C2/T + C3 ln T + C4TC5

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

where for cumene: C1 = 102.81, C2 = -8674.6, C3 = -11.922, C4 = 7.0048 x 10 -6 and C5 = 2

thus, PP = 571,318 Pa or 5.71 bar. This means cumene exist in liquid phase at 30 bar, the
minimum pressure of the reaction. Benzene, however, by using the same method, its vapour
pressure at 300oC is 54.76 bar, reveals that its phase is gas. Hence, due to this pressure and
temperature conditions the concentration of benzene is always high at reactive gas phase to
have effective contact with propylene thus securing the maximum selectivity.
The selectivity equations (Equation 2.2) cannot simply quantify the difference between both
reactant feed flows required as taught in the BKF2453 subject. Hence, some detail analyses
by using the batch reactor algorithm is necessary to delineate the effects of feed ratios of
propylene:benzene. From calculations using Ordinary Differential Equation (ODE) in
Polymath (Appendix A) the results for various ratios can be summarised and plotted as
depicted in Figure 2.2. All selectivities clearly decrease as the conversion of propylene
increase. The graph also shows that propylene cannot be excess as it will render the
selectivity to be almost zero at nearly half of the limiting reactant mole and thus high
selectivity is attributed to excess benzene whereby the ratio of 1:4 shows the maximum. It
also implies that the limiting reactant of the process will be propylene.
1.00E+03
9.00E+02
8.00E+02

Selectivity

7.00E+02
6.00E+02

1:1

5.00E+02

1:2

4.00E+02

2:1

3.00E+02

1:4

2.00E+02
1.00E+02
0.00E+00
0

0.2

0.4

0.6

0.8

1.2

Xp

Figure 2.2 selectivity as functions of propylene conversion at various molar feed ratio,
propylene:benzene
The reaction yields are defined as
instantaneous yield =

overall yield =

rate of desired product formation

rate of limiting reactant consumption

moles of desired product

moles of limiting reactant consumed

(2.3)
(2.4)

Since, in this project, only two reactions involve in the process (or in other words, only one
side reaction exists), Equation 2.3 is thus same as Equation 2.4.
7

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

The yield is the fraction of propylene converted in the reactor that corresponds to the
cumene flow at the reactor outlet. Also, this cumene is all recovered and taken (assuming
100% separation efficiency for the second level of decision) from the process. Using the
same algorithm for the selectivity (Appendix A), the resulting yield of the reaction can be
plotted as shown in Figure 2.3. The results of yield from various feed ratios show a good
agreement with the selectivitys whereby the excess propylene clearly declines the yield to
zero before XP = 0.6. The feed with equal molar ratio exhibits significant drop up to 0.85 of
yield. The molar ratios of 1:2 and 1:4 do not have much difference, implies that further
excess of benzene is no longer sensitive to yield enhancement. Therefore the feed ratio,
propylene:benzene, of 1:2 is probably preferable for this process.
1.1
1.05
1
0.95

Yield

0.9

1:1

0.85

1:2

0.8

2:1

0.75

1:4

0.7
0.65
0.6
0

0.2

0.4

0.6

0.8

1.2

Xp

Figure 2.3 Reaction yields against the conversion of propylene for various feed ratio,
propylene:benzene
The equation of the yield against the conversion of propylene for the P:B feed ratio of 1:2 (as
exhibited in Figure 2.3) can be derived by using the Regression function in Polymath on the
data of the results from the batch reactor algorithm (Appendix B). The equation of power
with 0.99 R-square fits the correlation as follows
Y = 1 0.0193XP1.6321

(2.5)

For a production of PC mol/hr (52.08 kmol/hr), the propylene fed to the process FFP must be
=

(2.6)

The molar flow of propane corresponds to the fresh propylene feed through the purity
percentage. Thus

= 0.048
8

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

(2.7)

If a fraction Y of propylene is converted to cumene, a faction 1-Y must be lost to pdiisopropyl benzene. From the stoichiometry of the reactions (Equation 2.1), the amount of
PDIPB , PPDIPB, must be
= 1 =

(2.8)

The benzene input is identical to propylene input because benzene also involves indirectly
with the second reaction. Hence,
(2.9)

In summary, the above variables can be calculated for respective streams as tabulated in
Table 2.3.
Table 2.3 Stream Table of Mole Balance of Benzene Alkylation Process
Component
Propylene

2
0

3
0

4
0

Benzene
Cume

1
PC/Y
0.048
0.952
0
0

PC/Y
0

0
PC

P-diisopropyl benzene

28
12

28
1

28
1

0
0

28
1

Propane

Temperature (oC)
Pressure (bar)
Where Y = 1 0.0193XP1.6321

2.2.

5
0
0.048
0.952
0
0
0
28
1

Economic Potential

Since the practical values of the design variables depend on the process economics, the
stream costs are calculated where all of the costs of all raw materials and product streams
equated in term of design variables. The potential of economics (EP) at the second level is
therefore
EP ($/yr) = Cumene Value + Fuel Value of PDIPB + Fuel Value of Propane
Propylene Cost Benzene Cost.
(2.10)
The prices of materials and fuel value for cost estimation are as tabulated in Table 3.4
Table 2.4 Price Data for Benzene Alkylation
Components
Propylene
Benzene
Cumene
PDIPB
Propane

Price/ Cost
$167/kmol
$267/kmol
$1200/kmol
$0.1/kW fuel
$0.1/kW fuel

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

Power of fuel can be calculated from the enthalpies of combustion of PDIPB and propane: HC-PDIPBo = 6.82 kJ/kmol (Turton, Bailie, Whiting, & Shaeiwitz, 2008) and -HC-PAo = 2.2
kJ/kmol (Poling et al., 2008).
The economic potential in Eq 3.12 would finally be

= $1200 + $0.1

$167

+
$267
.

(2.11)

where Y can be calculated from Equation 2.5.

Figure 2.4 shows the result of economic potential for the benzene alkylation process. All
range of conversion yields positive potential and the minimum is $902 mil per year at XP = 1.
The highest profit is indicated by the XP = 0.
As this economic potential is the annual profit that does not have to pay anything for capital
costs and utilities costs, all the analyses are just catering the sale of products (including
byproducts) and the purchasing of raw materials. The next level of decisions would use the
positive range obtained from this level.
9.14E+08
9.12E+08

$/yr

9.10E+08
9.08E+08
9.06E+08
9.04E+08
9.02E+08
9.00E+08
0

0.2

0.4

0.6

0.8

1.2

Xp

Figure 2.4 Economic Potential Level 2

3. Level 3 Decision: Recycle Structure of the Flowsheet

At the third level, the recycle stream is focused including the reactor. A compressor, as the
major utility (due to its significant cost), is necessary here to recycle the unconverted
propylene gas increasing pressure from 1 bar to the liquefying pressure at 28oC that is 15
bar. Recycling benzene, on the other reactant, transfers liquid by using a pump of which the
cost is relatively low and negligible at the conceptual design stage.
Figure 3.1 shows the reactor and recycle streams for the process. The unconverted reactants
are expressed by using stoichiometry.

10

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

Propylene
Recycle

RG and yPH
Propylene feed
FFP and FPA 1

FP0, FPA

Benzene
Feed

FP

Compressor

Reactor

FB0

FP, PC, FPA Separators

FB, PPDIPB

Propane
Cumene
PDIPB

FPA
PC
PPDIPB

Benzene recycle

FFB

FB
Figure 3.1 Benzene Alkylation Process with Liquid and Gas Recycle Streams

3.1.

Mole Balances for the Reactor

Before solving the mole balance, the unknown variables must be ensured that they can be
solved by using specifications and equations available from the process. The degrees of
freedom of 2 recycle junctions and a reactor based on Figure 3.1 can be tabulated as in
Table 3.1.
Table 3.1 Degree of freedom analyses for unit and junctions appeared at level 2 decision
Unit or junction
Unknown variables

1
FFP, FPA, FPO and FP: 4

2
FFB, FB and FB0: 3

Independent reactions
Balance

FFP +FP = FP0: -1

FFB + FB = FB0: -1

Feed condition
Purity percentage: -1
Information from the FFP = PC/Y: -1
2nd level of decision
Variables
to
be 1 ( variable XP)
specified

FFB = PC/Y: -1

Reactor
FP0, FPA, FP, FB0, FB and
PPDIPB: 6
2
Independent extent of
reactions: -4
Molar feed ratio, B: -1
FPA: -1

1 ( variable XP)

2 ( variable XP and FP0)

From the analysis, the solution must start at Junction 1 as it has the lowest degree and it
deals with the limiting reactant. Thus,
FFP +FP = FP0
But FP = FP0(1 XP)
=

(3.1)

The feed information is essential in estimating the cost of the reactor and corresponding to
the fixed production rate. Unlike the BKF2453 activities, in this project, the reactor design
based on the production rate and conversion not from the feed rate and conversion. The
block flow diagram will be as 3.2.
11

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

RG and yPH
Propylene feed
FFP and FPA 1

Propylene
Recycle

Compressor

FP0
Reactor

Benzene Feed 2BFP

FFB

FP0 (1-X)
FP (B -X)

FP0 (1-X)

Separator
s

Propane
Cumene
PDIPB

FPA
PC
PPDIPB

Benzene recycle
FP (B -X)
3.2 Block flow diagram of the benzene alkylation at the 2nd level of decision: recycle
structure.

3.2.

Reactor Design

Since both rate laws are the power law models and the reaction occurs irreversibly in
gaseous phase (assuming the mass transfer limitation is deemed negligible), the right and
economical reactor is thus the pack bed reactor as can be clearly seen from the plot of the
Levenspiel.
Based on the selectivity analysis, propylene feed must be limited at any cost. High selectivity
can be sustained if the concentration of cumene is low. This probably can be attained by
having continuous exit flow of cumene along the reactor length. In fact, it is critical as the
reactor has potential of distribution problem in the catalyst packing due to the multiplicity of
phases. The reactor scheme suggestion can be illustrated in 3.3 where the liquid phase will
flow downward of the catalyst packing.
P, B and PA

P, B, C, PDIPB and PA

3.3 Schematic diagram of tubular reactor

12

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

3.2.1. Thermal Effect: Adiabatic or not

The thermal effect of the reactor can be observed from the energy balance calculation via
the plot of reaction temperature versus propylene conversion. From various references,
heat capacities of the involving components are not unique and changed with respect to
absolute temperature as tabulated in Table 3.2.
Table 3.2 Heat capacities of components:
Components
Benzene*
Propylene*
Propane*
Cumene*

C1 x 1e-5
0.44767
0.43852
0.5192
1.081
C1
-30.99e-5

PDIB**
* = +
ed.

C2 x 1e-5
2.3085
1.506
1.9245
3.7932
C2
1.01728

C3 x 1e-3
1.4792
1.3988
1.6265
1.7505
C3
-6.0 e-4

C4 x 1e-5
1.6836
0.74754
1.168
3.0027
C4
1.312e-7

C5
677.66
616.46
723.6
794.8
C5

the unit is J/kmol from Perry Handbook 8

th

** = 1 + 2 + 3 + 4 , the unit is J/mol from chemical property website

http://chemeo.com/cid/56-152-1

In using ODE of Polymath, only one dependant variable is allowed for one program. In
particular, for the batch reactor design algorithm, the variable is time. If differential
equation of enthalpy against absolute temperature is inputted, the program will then not
allow running. Normally, Matlab software is used to solve it. Since this BKF2453 project
encourages students to use Polymath and the range of reaction temperature is just 50oC, the
average heat capacities are used.
The previous algorithm is again employed here with the addition of heat effect, (Appendix
C), the differential equation, dT/dt (for the batch reactor Equation T8-1.H page 477, Fogler
Textbook 4th Ed with exclusion of the heat exchange term) using the average heat capacities.
The result of the propylene conversion against the reaction temperature can be seen in
Figure 3.4. The batch reactor algorithm is used here because the temperature is plotted
against conversion and not against the reactor size variable such as retention time or volume
or weight of catalyst. The temperature increase is only 0.3oC.

13

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

Figure 3.4 The conversion versus reaction temperature for adiabatic reactor
The X-T plot in Figure 3.4 shows temperature increase due to the exothermic of the reaction
and the final temperature is not too high. There is no run away reaction occurs at any
temperature. Thus, adiabatic condition is preferable for the reactor of choice, the pack bed
reactor because of simpler design and cost incurred.

3.2.2. Reactor Design

The pack bed reactor is designed by using the desired production rate where the feed is
changed by the conversion of propylene following Equation 3.1. The algorithm of reactor for
multiple reactions is thus employed here with several molar flow rates calculated from the
conversion specified in the range of 0 1.
The mole balance of a pack bed reactor is

where i = P, B, C and PDIPB

The net rate laws are calculated as following

=

for Reaction 1

for Reaction 2

where

where is stoichiometric coefficient and j is the reaction.

and

k1 = 3.5 x 104 exp[-1.04 x 103/(RT)]

k2 = 2.9 x 106 exp[-1.47 x 103/(RT)]
Energy Balance of adiabatic PBR changing the reaction temperature
14

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

where -HRxn(T) = Y[-HRxn1(T)] + (1-Y)[ -HRxn2(T)] which Y is reaction

yield as Y = 1 0.0193 XP1.6321 and XP = (FP0 FP)/FP0

is heat capacity for respective components of which all change with temperature.
However, in this project average heat capacities between 300 350oC are used in
Polymath Educational Edition.
Stoichiometry:From the selectivity analysis, propylene was identified as the limiting reactant

Pressure drop:

where CT0 = P0/(RT); FT = Fi and y = P/P0

where FT0 = 3FP0 as for FB0 = 2FP0

and =

whilst =

+ 1.75

with 0 = 19.1 kg m-3, gC = 1, DP =0.01 m, = 2.914 x 10-5 Pa.s, = 0.5 and G =

FP0*MWP/Ac. Ac is the cross sectional area for 1.5 schedule 40 pipe, which is
approximately 0.0013 m2.
From various conversions, the weight of catalyst obtained from the algorithm (can refer
Appendix D) is plotted as can be seen in Figure 3.5. Besides, the volume of the reactor can
be obtained from the weight of the catalyst by using its bulk density.

15

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

Figure 3.5 the weight of catalyst and volume for PBR against the propylene conversion.
Two trends of weight and volume plotted at the same line but their values are referred at
left and right axes, respectively.

3.2.3. Reactor Cost

The plug flow reactor cost estimation follows the shell and tube method. From the graph of
purchased cost versus tube surface area schedule 40 pipes in Figure 15-13 (Peters &
Timmberhaus, 1991), the following correlation (readily included inflation for 2014) was
obtained.
Purchased Cost,
CA0 = 125933V + 651508

3.3.

(3.2)

Compressor Design and Costs

A compressor is required as the process has a gas recycle stream. Compressors are so
expensive that spares are seldom provided for centrifugal units (although reciprocating
compressors may have spares because of a lower service factor). In practice, one standby
compressor would also be purchased to accommodate for any failure and breakdown.
The design equation for the theoretical horsepower (hp) for the centrifugal gas compressor
(for various pressure loads) is as follows

P
3.03 105
out
hp =
P
Q
1
in in
P

in

(3.3)

where Pin = lbf/ft3, Qin = ft3/min (calculate from gas real law equation for RG) and = (Cp/Cv
1)/(Cp/Cv). The exit temperature from a compressor stage is

Tout Pout
=

Tin Pin

(3.4)

where the temperatures and pressure must be in the Rankine absolute units. Values of
that can be used for first estimates are given in Table
Table 3.3 Values of for respective type of gasesr
Values of
Monotomic gases
Diatomic gases
More complex gases (CO2, CH4)
Other gasses

0.40
0.29
0.23
R/Cp

16

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

The compressor will be designed pressures Pin = 1 bar to Pout = 15 bar which is identical to
the feed of fresh propylene. The pressure is enough to liquefy the propylene flow. The flow
of both propylene and benzene liquids will be dosed by pumps equipped with non-return
valves.

3.3.1. Efficiency
At this level, the compressor has 90% of efficiency to account for fluid friction in suction and
discharge valves, ports, friction or moving metal surfaces, fluid turbulence, etc. The driver is
also assumed to have 90% of efficiency to account for the conversion of the input energy to
shaft work.

3.3.2. Annualized Installed Cost

The brake horsepower, bph, is obtained by introducing the compressor efficiency into Eq.
4.9:
(3.5)

bph = hp/0.9

Then, Guthries correlation can be used to calculate the installed cost for various types of
compressors:

M &S
0.82
517.5bhp ( 2.11 + Fc )
280

Installed Cost =

(3.6)

where Fc is the correction factor (Fc = 1 in this case) and M&S (Marshall and Swift inflation
index) those are obtainable from the Peters textbook (Peters & Timmberhaus, 1991).

3.3.3. Operating Cost

By dividing the brake horsepower by the driver efficiency (80%) , the utility requirement can
be calculated. Then from the utility cost ($0.1/kW for 2014) and using 8000 hr/yr, the
operating cost can be obtained.

3.4.

Economical Potential

The previous economic analysis for the input-output structure considered only the stream
costs, i.e., products plus by-products minus raw material costs. At the second level decision
where the reactor system complete with the recycle streams, the previous economic
potential will be minus to the cost of reactor and catalysts, and the cost of multistage
compressor elevating pressure from 1 bar to 15 bar of propylene recycle. The result of the
calculation
EP ($/yr) = Cumene value + Fuel Value of PDIPB and Propane Propylene Cost Benzene
Cost Reactor Cost Catalyst Cost Compressor Installation Cost Compressor Operation
Cost

17

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

M &S
0.82
EP3 ($/yr) = EP2 ($/yr) W ( Catalyst cost ) V ( installation cost )
517.5bhp ( 2.11 + Fc )
280
Compressor Operating Cost

as shown from the graph in Figure 3.6, indicates that the optimum conversion of propylene,
at the stage where no separators are considered yet, is 0.6.
$920,000,000
$900,000,000

$/yr

$880,000,000
$860,000,000
$840,000,000
$820,000,000
$800,000,000
0

0.2

0.4

0.6

0.8

1.2

Xp

Figure 3.6 The Profitability of the Process at Level 3 Decision versus Propylene
Conversion.

4. References
Biegler, L. T., Grossmann, I. E., & Westberg, A. W. (1997). Systematic Methods of Chemical
Process Design: Prentice-Hall.
Douglas, J. M. (1988). Conceptual Design of Chemical Processes. New York: McGraw Hill.
Felder, R. M., & Rousseau, R. W. (2005). Elementary Principles of Chemical Processes (3 ed.).
New York: John Wiley & Sons.
Peters, M. S., & Timmberhaus, K. D. (1991). Mass Transfer and Reactor Equipment - Design
and Costs. In J. J. Carberry, J. R. Fair, W. P. Schowalter, M. Tirrell & J. Wei (Eds.),
Plant Design and Economics for Chemical Engineers (4th ed.). New York: McGraw
Hill.
Poling, B. E., THompson, G. H., Friend, D. G., Rowley, R. L., & Wilding, W. V. (2008). Physical
and Chemical Data. In D. W. Green & R. H. Perry (Eds.), Perry's Chemical Engineers'
Handbook (Vol. 8th). New York: McGraw-Hill.
Turton, R., Bailie, R. C., Whiting, W. B., & Shaeiwitz, J. A. (2008). Analysis, synthesis and
design of chemical processes: Prentice Hall.

18

Prepared by Dr. Mohd Sabri Mahmud, the lecturer of the chemical reaction engineering subject

APPENDIXA
ALGORITHMUSINGBATCHREACTORDESIGNTOANALYSESELECTIVITYOFREACTIONS

Appendix A.txt
APPENDIX A
# mole balance
d(Cp)/d(t) = rp
Cp(0) = 209.911
d(Cb)/d(t) = rb
Cb(0) = 419.822
d(Cc)/d(t) = rc
Cc(0) = 0
d(Cpdib)/d(t) =
Cpdib(0) = 0

# propylene
# benzene
# cumene
rpdib # p-diisopropyl benzene

# rate law
r1prime = k1prime * Cp * Cb
r2prime = k2prime * Cp * Cc
rp = -r1prime - r2prime
rb = -r1prime
rc = r1prime - r2prime
rpdib = r2prime
k1prime = 3.5e4 * exp(-1.04e5 / R / T)
k2prime = 2.9e6 * exp(-1.47e5 / R / T)
R = 8.314
T = 300 + 273
# Selectivity, Yield and Conversion
S = (r1prime - r2prime + 0.00001) / (r2prime + 0.00001)
Y = (r1prime - r2prime + 0.00001) / (r1prime + r2prime + 0.00001)
Xp = 1 - Cp * Nt * P0 / (Cp0 * Nt0 * P)
Xb = theta - Cb * Nt * P0 / (Cp0 * Nt0 * P)
Nt = (Cp + Cb + Cc + Cpdib) * V
V = 1
Nt0 = (Cp0 + Cb0) * V
P0 = (Cp0 + Cb0) * R * T
P = (Cp + Cb + Cc + Cpdib) * R * T
Cp0 = 209.911
Cb0 = 419.822
theta = Cb0 / Cp0
t(0) = 0
t(f) = 3600

Page 1

AppendixA2:ResultsofcalculationusingPolymath

Xp

Xb

1:1

Xp

Xb

1:2

Xp

Xb

2:1

Xp

Xb

1:4

0.000106

0.000106

1.15E+04

-5.28E-05

-5.28E-05

1.02E+04

-5.28E-05

-5.28E-05

1.02E+04

-4.44E-16

7.34E+04

0.216636

0.216448

490.0172

0.996218

0.260285

0.130052

847.1249

0.997949

0.133008

0.265771

378.1073

0.995044

0.333162

0.333015

1078.336

0.998193

0.299081

0.298696

321.8495

0.994176

0.390574

0.19511

535.5406

0.996677

0.18507

0.369562

236.5181

0.991992

0.425405

0.425163

825.0834

0.997635

0.338552

0.338041

269.312

0.993022

0.474277

0.236882

420.1637

0.995748

0.238872

0.476623

153.2114

0.987598

0.556166

0.555742

608.1531

0.996793

0.413499

0.412679

196.3647

0.990416

0.514351

0.256874

377.339

0.995267

0.264198

0.526928

125.4529

0.984859

0.596507

0.596016

560.075

0.996521

0.447597

0.446602

171.0495

0.989003

0.590067

0.294633

311.1418

0.994286

0.287163

0.572476

104.4269

0.981834

0.671164

0.670533

485.8866

0.996

0.478079

0.476906

151.4028

0.987589

0.625468

0.312281

285.1946

0.99379

0.30736

0.612472

88.48478

0.978604

0.737089

0.736318

432.2227

0.99552

0.505402

0.50405

135.7608

0.986178

0.658786

0.328887

263.018

0.993301

0.34111

0.679137

66.00185

0.971477

0.766553

0.765714

410.9241

0.9953

0.552357

0.550649

112.4235

0.983365

0.716179

0.35748

228.8828

0.9924

0.355296

0.707078

57.81496

0.967552

0.816893

0.815931

377.4061

0.994914

0.57268

0.570795

103.488

0.981964

0.74043

0.369559

215.6863

0.991996

0.368018

0.732083

51.00828

0.963365

0.83796

0.836944

364.1798

0.994749

0.59126

0.589201

95.84702

0.980567

0.762231

0.380414

204.3052

0.991619

0.379469

0.754539

45.27276

0.958901

0.856672

0.855607

352.6736

0.994601

0.608314

0.606084

89.23839

0.979173

0.781889

0.390201

194.3582

0.991268

0.399175

0.79305

36.17941

0.949073

0.888006

0.886854

333.5047

0.994349

0.638539

0.635973

78.3815

0.976395

0.815773

0.407067

177.6922

0.990637

0.407682

0.809608

32.53075

0.943673

0.901057

0.899867

325.3388

0.994242

0.651995

0.649266

73.86825

0.975011

0.830407

0.414349

170.5859

0.990354

0.415429

0.824643

29.34247

0.937924

0.912615

0.911392

317.8556

0.994147

0.664502

0.661612

69.8354

0.973631

0.843728

0.420977

164.1074

0.99009

0.422499

0.838323

26.53893

0.931807

0.931895

0.930615

304.3282

0.993988

0.676159

0.673111

66.21022

0.972254

0.855877

0.427021

158.1499

0.989845

0.434893

0.862185

21.85754

0.918381

0.939897

0.938593

298.0319

0.993921

0.697243

0.693888

59.95861

0.969512

0.877127

0.43759

147.4691

0.989403

0.440335

0.872605

19.89205

0.91103

0.94697

0.945644

291.9056

0.993861

0.70681

0.703306

57.24462

0.968146

0.886428

0.442216

142.6175

0.989205

0.44534

0.882151

18.13126

0.903222

0.95322

0.951874

285.8588

0.993809

0.715804

0.712153

54.75905

0.966784

0.894961

0.44646

138.0246

0.989021

0.449952

0.890908

16.54836

0.894935

0.963613

0.962235

273.6913

0.993721

0.724276

0.720481

52.47429

0.965425

0.902798

0.450356

133.6505

0.98885

0.458139

0.906349

13.83005

0.876823

0.967915

0.966523

267.4362

0.993685

0.739825

0.735751

48.41729

0.962718

0.916635

0.457236

125.431

0.988542

0.461777

0.913159

12.65967

0.86695

0.971712

0.970308

260.9907

0.993653

0.746977

0.742767

46.6082

0.961371

0.922744

0.460272

121.5345

0.988404

0.465148

0.919434

11.59609

0.856497

0.975061

0.973647

254.308

0.993625

0.753757

0.749414

44.92506

0.960027

0.928376

0.463072

117.7531

0.988276

0.468275

0.925222

10.62752

0.84544

0.980623

0.979191

240.0856

0.993578

0.760194

0.75572

43.35521

0.958686

0.933573

0.465655

114.0705

0.988157

0.473881

0.935501

8.935995

0.82141

0.982922

0.981483

232.4963

0.993559

0.772137

0.767408

40.51261

0.956017

0.942805

0.470244

106.9514

0.987944

0.476396

0.940064

8.196472

0.808386

0.984949

0.983503

224.572

0.993543

0.777687

0.772834

39.22175

0.954687

0.946904

0.472281

103.4954

0.987849

0.478739

0.944285

7.518435

0.794656

0.986736

0.985284

216.3137

0.993528
0.993505

0.782982

0.778008

38.00756

0.953362

0.950696

0.474165

100.0987

0.987761

0.480926

0.948193

6.89593

0.780197

0.9897

0.988239

198.855

0.78804

0.782945

36.86342

0.95204

0.954206

0.475909

96.75606

0.98768

0.484879

0.955166

5.797065

0.748996

0.990924

0.989459

189.7126

0.993496

0.797504

0.792176

34.76247

0.949408

0.960466

0.47902

90.21951

0.987535

0.486666

0.958276

5.311894

0.732214

0.992003

0.990535

180.3512

0.993488

0.801937

0.796495

33.79575

0.948098

0.963257

0.480406

87.02167

0.987471

0.488341

0.961161

4.86448

0.714617

0.992954

0.991482

170.8247

0.993482

0.806188

0.800634

32.8791

0.946791

0.965844

0.481692

83.86986

0.987412

0.489912

0.963838

4.451512

0.69619

0.99453

0.993053

151.5359

0.993473

0.810268

0.804604

32.00875

0.945488

0.968243

0.482884

80.76441

0.987357

0.492773

0.968632

3.717326

0.656791

0.99518

0.993701

141.9115

0.993471

0.817954

0.812075

30.39366

0.942894

0.972535

0.485016

74.69714

0.987262

0.494077

0.970776

3.391028

0.635799

0.995753

0.994272

132.3936

0.993469

0.821577

0.815593

29.64304

0.941602

0.974453

0.485969

71.73881

0.98722

0.495305

0.97277

3.088948

0.613938

0.996257

0.994775

123.05

0.825066

0.818979

28.92691

0.940315

0.976234

0.486854

68.83362

0.987183

0.496463

0.974623

2.809113

0.591208

0.997094

0.995608

105.136

0.993468
0.99347

0.828427

0.822238

28.24295

0.939031

0.977889

0.487675

65.98409

0.987149

0.498588

0.977949

2.309196

0.543153

0.997439

0.995952

96.6739

0.993473

0.834794

0.828406

26.9633

0.936475

0.980853

0.489148

60.46252

0.987091

0.499564

0.97944

2.08601

0.517847

0.997743

0.996255

88.60037

0.993476

0.837812

0.831327

26.36391

0.935203

0.982181

0.489807

57.79579

0.987067

0.500489

0.980828

1.878831

0.491711

0.998011

0.996523

80.94797

0.993481

0.840727

0.834147

25.78927

0.933934

0.983414

0.49042

55.19519

0.987046

0.501365

0.98212

1.686427

0.464766

0.998455

0.996965

66.99057

0.993494

0.843545

0.83687

25.23789

0.93267

0.984561

0.49099

52.6631

0.987027

0.502987

0.984443

1.341536

0.408562

0.998639

0.997148

60.70565

0.993502

0.848906

0.842047

24.19949

0.930152

0.98662

0.492013

47.8129

0.987

0.503738

0.985487

1.187072

0.379372

0.9988

0.997309

54.88353

0.993512

0.851459

0.84451

23.71004

0.928899

0.987543

0.492471

45.49839

0.98699

0.504454

0.986459

1.043414

0.349513

0.998943

0.997451

49.51607

0.993524

0.853932

0.846893

23.23894

0.92765

0.988401

0.492897

43.2595

0.986982

0.505136

0.987365

0.909764

0.319033

0.999179

0.997686

40.08674

0.993553

0.856328

0.849202

22.78519

0.926405

0.9892

0.493294

41.09729

0.986978

0.506409

0.988995

0.669615

0.256422

0.999276

0.997784

35.98611

0.993571

0.860906

0.853608

21.92607

0.923927

0.990634

0.494006

37.00547

0.986976

0.507004

0.989729

0.561818

0.22441

0.999362

0.997869

32.26461

0.993591

0.863094

0.855711

21.51901

0.922693

0.991278

0.494326

35.07634

0.986979

0.507575

0.990412

0.461425

0.192014

0.999438

0.997945

28.89768

0.993615

0.865218

0.857753

21.12595

0.921464

0.991877

0.494624

33.22488

0.986985

0.508122

0.99105

0.367907

0.159301

0.999563

0.99807

23.12651

0.99367

0.867281

0.859734

20.74617

0.920238

0.992434

0.494901

31.45056

0.986993

0.509152

0.992199

0.199576

0.093213

0.999615

0.998121

20.6722

0.993704

0.871236

0.863528

20.02386

0.917798

0.993437

0.495398

28.12999

0.987017

0.509638

0.992716

0.123893

0.059987

0.999661

0.998167

18.47312

0.993741

0.873132

0.865345

19.68016

0.916584

0.993886

0.495622

26.58141

0.987033

0.510107

0.993198

0.053338

0.02674

0.999701

0.998207

16.50637

0.993783

0.874977

0.867112

19.34735

0.915374

0.994305

0.49583

25.1054

0.987052

0.510559

0.993648

-0.01245

-0.00645

0.999768

0.998274

13.18461

0.993883

0.876773

0.868831

19.02493

0.914168

0.994695

0.496023

23.70031

0.987073

0.511418

0.99446

-0.13101

-0.07237

0.999795

0.998301

11.79053

0.993942

0.880224

0.872131

18.40941

0.911768

0.995397

0.496372

21.09543

0.987125

0.511828

0.994826

-0.18438

-0.10495

0.99982

0.998325

10.55068

0.994007

0.881884

0.873717

18.11544

0.910573

0.995712

0.496528

19.89162

0.987155

0.512225

0.995167

-0.23417

-0.13719

0.999841

0.998347

9.449162

0.99408

0.883501

0.875261

17.83012

0.909383

0.996005

0.496674

18.75073

0.987188

0.51261

0.995485

-0.28063

-0.16901

0.999877

0.998382

7.604296

0.994248

0.885078

0.876765

17.55309

0.908196

0.996278

0.49681

17.67053

0.987225

0.513349

0.99606

-0.36444

-0.23116

0.999891

0.998397

6.835803

0.994346

0.888117

0.879662

17.02249

0.905835

0.99677

0.497054

15.68311

0.987308

0.513704

0.996319

-0.4022

-0.26138

0.999904

0.998409

6.15517

0.994452

0.889581

0.881057

16.76828

0.90466

0.99699

0.497163

14.77128

0.987355

0.51405

0.996561

-0.43744

-0.29096

0.999916

0.998421

5.552697

0.994568

0.891011

0.882417

16.52105

0.903489

0.997196

0.497265

13.91095

0.987406

0.514388

0.996787

-0.47035

-0.31986

0.999934

0.99844

4.548319

0.99483

0.892407

0.883745

16.28053

0.902322

0.997388

0.49736

13.09984

0.987461

0.515042

0.997194

-0.52975

-0.37545

0.999942

0.998447

4.13165

0.994976
0.995132

0.895103

0.886307

15.81857

0.9

0.997732

0.497532

11.61622

0.987584

0.515358

0.997378

-0.55653

-0.40208

0.999949

0.998454

3.763456

0.896405

0.887544

15.59663

0.898845

0.997887

0.497609

10.93931

0.987651

0.515668

0.99755

-0.58154

-0.4279

0.999955

0.99846

3.438197

0.995298

0.897678

0.888751

15.38042

0.897693

0.998031

0.49768

10.3028

0.987723

0.515972

0.99771

-0.60489

-0.45288

0.999965

0.99847

2.897321

0.995657

0.898923

0.889932

15.16971

0.896546

0.998166

0.497747

9.704627

0.987801

0.516565

0.998

-0.64708

-0.50031

0.999969

0.998474

2.673435

0.995848

0.901332

0.892213

14.76401

0.894263

0.998407

0.497867

8.615319

0.98797

0.516854

0.998131

-0.66611

-0.52273

0.999973

0.998478

2.475837

0.996045

0.902497

0.893317

14.56864

0.893127

0.998516

0.497921

8.120376

0.988062

0.517138

0.998253

-0.68389

-0.5443

0.999976

0.998481

2.30147

0.996247

0.903638

0.894396

14.37801

0.891995

0.998617

0.497971

7.656153

0.988161

0.517418

0.998367

-0.70049

-0.56501

0.999981

0.998486

2.011906

0.996661

0.904755

0.895451

14.19195

0.890867

0.998712

0.498018

7.220924

0.988264

0.517966

0.998573

-0.7305

-0.60388

0.999984

0.998489

1.892188

0.996869

0.90692

0.897496

13.83294

0.888624

0.998881

0.498102

6.430925

0.988489

0.518235

0.998666

-0.74404

-0.62206

0.999986

0.998491

1.786598

0.997076

0.90797

0.898486

13.65968

0.887507

0.998958

0.49814

6.073073

0.988611

0.518501

0.998753

-0.75669

-0.63943

0.999987

0.998492

1.693475

0.997279

0.908998

0.899456

13.49039

0.886395

0.999029

0.498176

5.738053

0.988739

0.518763

0.998834

-0.76851

-0.656

0.99999

0.998495

1.53894

0.997672

0.910006

0.900406

13.32495

0.885287

0.999095

0.498208

5.424503

0.988874

0.51928

0.998981

-0.78987

-0.68683

0.999991

0.998496

1.47509

0.997859

0.911962

0.902248

13.0051

0.883082

0.999214

0.498268

4.856713

0.989162

0.519535

0.999047

-0.79952

-0.70113

0.999992

0.998497

1.418794

0.998037

0.912912

0.903142

12.85045

0.881985

0.999268

0.498294

4.600087

0.989316

0.519787

0.999109

-0.80853

-0.71471

0.999993

0.998498

1.369161

0.998207

0.913844

0.904018

12.69917

0.880892

0.999318

0.498319

4.360156

0.989476

0.520037

0.999167

-0.81695

-0.72761

0.999995

0.9985

1.286828

0.998517

0.914758

0.904877

12.55114

0.879804

0.999364

0.498342

4.135882

0.989643

0.52053

0.999271

-0.83218

-0.75143

0.999995

0.9985

1.252822

0.998657

0.916535

0.906545

12.26446

0.877637

0.999448

0.498384

3.73045

0.989997

0.520774

0.999318

-0.83905

-0.7624

0.999996

0.998501

1.222844

0.998788

0.917399

0.907355

12.12561

0.87656

0.999486

0.498402

3.547497

0.990183

0.521016

0.999363

-0.84547

-0.77279

0.999996

0.998501

1.196418

0.998908

0.918248

0.90815

11.98964

0.875487

0.999521

0.49842

3.37661

0.990376

0.521257

0.999404

-0.85147

-0.7826

0.999997

0.998502

1.152592

0.999119

0.91908

0.90893

11.85645

0.874417

0.999553

0.498436

3.217019

0.990574

0.521734

0.999479

-0.86232

-0.80064

0.999998

0.998503

1.134494

0.999211

0.920702

0.910448

11.59811

0.87229

0.999612

0.498465

2.928867

0.990988

0.52197

0.999512

-0.86722

-0.80891

0.999998

0.998503

1.118541

0.999295

0.921491

0.911186

11.4728

0.871232

0.999639

0.498478

2.798985

0.991202

0.522205

0.999544

-0.8718

-0.81671

0.999998

0.998503

1.10448

0.99937

0.922266

0.911911

11.34996

0.870178

0.999663

0.498491

2.677753

0.991421

0.522438

0.999573

-0.87608

-0.82406

0.999999

0.998504

1.081162

0.9995

0.923028

0.912622

11.22952

0.869128

0.999686

0.498502

2.564606

0.991645

0.522902

0.999627

-0.88381

-0.83751

0.999999

0.998504

1.071534

0.999556

0.924514

0.914008

10.99558

0.867039

0.999728

0.498523

2.36049

0.992102

0.523133

0.999651

-0.8873

-0.84366

0.999999

0.998504

1.063047

0.999605

0.925237

0.914683

10.88194

0.866

0.999746

0.498532

2.268561

0.992335

0.523362

0.999673

-0.89057

-0.84944

0.999999

0.998504

1.055567

0.999649

0.925949

0.915346

10.77045

0.864966

0.999763

0.49854

2.182796

0.992571

0.52359

0.999694

-0.89361

-0.85487

0.999999

0.998504

1.043164

0.999724

0.926649

0.915998

10.66105

0.863935

0.99978

0.498548

2.102787

0.992808

0.524045

0.999732

-0.89912

-0.86479

0.999999

0.998504

1.038043

0.999756

0.928014

0.917269

10.44826

0.861884

0.999809

0.498563

1.95854

0.993284

0.524271

0.99975

-0.90161

-0.8693

0.999999

0.998504

1.033529

0.999784

0.928681

0.917888

10.34477

0.860865

0.999822

0.498569

1.893612

0.993523

0.524496

0.999766

-0.90393

-0.87354

0.998504

1.029551

0.999809

0.929336

0.918497

10.24315

0.859849

0.999834

0.498575

1.833058

0.993761

0.52472

0.999781

-0.9061

-0.87753

0.998505

1.022955

0.999851

0.929981

0.919097

10.14336

0.858837

0.999845

0.498581

1.776586

0.993997

0.525167

0.999808

-0.91002

-0.88477

0.998505

1.020231

0.999868

0.931241

0.920266

9.949031

0.856825

0.999866

0.498591

1.674818

0.994464

0.52539

0.99982

-0.91178

-0.88806

0.998505

1.017831

0.999883

0.931856

0.920836

9.854415

0.855825

0.999875

0.498596

1.629029

0.994693

0.525612

0.999832

-0.91343

-0.89115

0.998505

1.015715

0.999897

0.932462

0.921397

9.761438

0.854828

0.999883

0.4986

1.586335

0.994919

0.525833

0.999843

-0.91498

-0.89404

0.998505

1.012207

0.99992

0.933059

0.92195

9.670059

0.853835

0.999891

0.498604

1.546529

0.995141

0.526274

0.999862

-0.91776

-0.8993

0.998505

1.010758

0.999929

0.934225

0.923028

9.491938

0.851861

0.999906

0.498611

1.474815

0.995571

0.526494

0.999871

-0.91901

-0.90168

0.998505

1.009482

0.999937

0.934795

0.923555

9.405121

0.850879

0.999912

0.498614

1.442558

0.995779

0.526713

0.999879

-0.92018

-0.90391

0.998505

1.008357

0.999945

0.935356

0.924074

9.319749

0.849902

0.999918

0.498617

1.412486

0.995981

0.526932

0.999887

-0.92127

-0.906

0.998505

1.006491

0.999957

0.936074

0.924737

9.210807

0.848636

0.999925

0.498621

1.374996

0.996246

0.527295

0.999899

-0.92292

-0.90918

0.998505

1.005723

0.999962

APPENDIXB
REGRESSIONRESULTOFCORRELATIONBETWEENYIELDANDCONVERSIONOFPROPYLENE

Page 1 of 2

POLYMATH Report

Nonlinear Regression (L-M)

03-May-2014

Model: Y = 1-A*Xp^B
Variable Initial guess Value

95% confidence

0.008

0.0192825 7.782E-05

1.74

1.63208

0.0341333

Nonlinear regression settings

Max # iterations = 300
Precision
R^2

0.9978368

R^2adj 0.9977975
Rmsd

2.869E-05

Variance 4.861E-08
General
Sample size 57
Model vars 2
Indep vars 1
Iterations

Source data points and calculated data points

Xp
1 0

Y calc

Delta Y

1.

2 0.2563921 0.9970792 0.9979085 -0.0008293

3 0.3868124 0.9952462 0.995908 -0.0006618
4 0.4707557 0.9939056 0.9943618 -0.0004562
5 0.5109773 0.9932113 0.9935546 -0.0003433
6 0.5870242 0.9917937 0.9919166 -0.0001229
7 0.6226019 0.9910784 0.9911019 -2.347E-05
8 0.6561975 0.9903694 0.990305 6.444E-05
9 0.7142212 0.9890606 0.9888671 0.0001935
10 0.7387246 0.988473 0.988237 0.000236
11 0.7607446 0.9879258 0.9876594 0.0002664
12 0.7805933 0.9874164 0.9871296 0.0002868
13 0.81479

0.9865002 0.9861967 0.0003035

14 0.8295529 0.9860888 0.9857862 0.0003026

15 0.8429871 0.9857057 0.9854086 0.0002971
16 0.8552348 0.9853489 0.985061 0.0002879
17 0.8766498 0.9847072 0.9844457 0.0002615
18 0.8860198 0.9844191 0.9841734 0.0002457
19 0.894613 0.9841507 0.9839221 0.0002286
20 0.9025033 0.9839009 0.9836901 0.0002108
21 0.9164291 0.9834514 0.9832773 0.0001741

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Page 2 of 2

22 0.9225748 0.9832496 0.9830939 0.0001557

23 0.9282395 0.9830617 0.9829242 0.0001375
24 0.9334649 0.9828867 0.982767 0.0001197
25 0.9427443 0.9825721 0.9824865 8.558E-05
26 0.9468626 0.9824308 0.9823615 6.932E-05
27 0.9506714 0.9822993 0.9822455 5.376E-05
28 0.9541956 0.9821769 0.982138 3.891E-05
29 0.9604798 0.9819569 0.9819456 1.13E-05
30 0.9632795 0.9818582 0.9818596 -1.431E-06
31 0.9658745 0.9817664 0.9817798 -1.341E-05
32 0.9682808 0.981681 0.9817057 -2.466E-05
33 0.9725834 0.9815276 0.9815728 -4.52E-05
34 0.9745053 0.9814589 0.9815133 -5.444E-05
35 0.9762894 0.9813951 0.9814581 -6.297E-05
36 0.9779461 0.9813358 0.9814067 -7.089E-05
37 0.9809142 0.9812295 0.9813145 -8.5E-05
38 0.9822423 0.9811821 0.9812732 -9.109E-05
39 0.9834765 0.9811381 0.9812348 -9.667E-05
40 0.9846237 0.9810974 0.981199 -0.0001016
41 0.9866818 0.9810248 0.9811349 -0.0001101
42 0.9876038 0.9809926 0.9811061 -0.0001135
43 0.9884613 0.9809628 0.9810793 -0.0001165
44 0.9892589 0.9809355 0.9810544 -0.0001189
45 0.990691 0.9808873 0.9810096 -0.0001223
46 0.9913332 0.9808662 0.9809895 -0.0001233
47 0.9919307 0.980847 0.9809708 -0.0001238
48 0.9924868 0.9808295 0.9809534 -0.0001239
49 0.9934859 0.9807996 0.9809221 -0.0001225
50 0.9939341 0.980787 0.980908 -0.000121
51 0.9943514 0.9807758 0.9808949 -0.0001191
52 0.9947397 0.980766 0.9808828 -0.0001168
53 0.9954379 0.9807506 0.9808609 -0.0001103
54 0.9957513 0.9807448 0.980851 -0.0001062
55 0.9960431 0.9807402 0.9808419 -0.0001017
56 0.9963147 0.9807369 0.9808333 -9.643E-05
57 0.9968032 0.9807339 0.980818 -8.409E-05

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APPENDIXC
ALGORITHMUSINGBATCHREACTORDESIGNTOANALYSEHEATEFFECTOFREACTIONS

Polymath DEQ Program

No Title
File: D:\My Tasks\Courseworks\Sem 2 2013-2014\BKF2453 Chem Rxn Eng 1\Assessments\Mini Project\Appendix C.pol
# APPENDIX C
# mole balance
d(Cp)/d(t) = rp
Cp(0) = 209.911 # propylene
d(Cb)/d(t) = rb # benzene
Cb(0) = 419.822
d(Cc)/d(t) = rc # cumene
Cc(0) = 0
d(Cpdipb)/d(t) = rpdipb # p-diisopropyl benzene
Cpdipb(0) = 0
# rate law
r1prime = k1prime * Cp * Cb
r2prime = k2prime * Cp * Cc
rp = -r1prime - r2prime
rb = -r1prime
rc = r1prime - r2prime
rpdipb = r2prime
k1prime = 3.5e4 * exp(-1.04e5 / R / T0) * exp(-1.04e5 / R * (1 / T0 - 1 / T))
k2prime = 2.9e6 * exp(-1.47e5 / R / T0) * exp(-1.47e5 / R * (1 / T0 - 1 / T))
R = 8.314
T0 = 300 + 273
# Energy balance
d(T)/d(t) = (-rp * V) * (-delHrxn) / (Np * Cpp + Nb * Cpb + Nc * Cpc + Npdipb * Cppdipb + Npa * Cppa) # Energy balance
T(0) = 573.15
Np = Cp * V
Nb = Cb * V
Nc = Cc * V
Npdipb = Cpdipb * V
Npa = 0.048 * Np / 0.942
delHrxn = -99000 - (Y * Cpc + (1 - Y) * Cppdipb - Cpb - Cpp) * (T - T0)
Cpb = 118301.05
Cpp = 75645.53
Cppa = 103155.16
Cpc = 237763.42
Cppdipb = 421721.13
# Selectivity, Yield and Conversion
S = (r1prime - r2prime + 0.00001) / (r2prime + 0.00001)
Y = (r1prime - r2prime + 0.00001) / (r1prime + r2prime + 0.00001)
Xp = 1 - Cp * Nt * P0 / (Cp0 * Nt0 * P)
Xb = theta - Cb * Nt * P0 / (Cp0 * Nt0 * P)
Nt = (Cp + Cb + Cc + Cpdipb) * V
V=1
Nt0 = (Cp0 + Cb0) * V
P0 = (Cp0 + Cb0) * R * T
P = (Cp + Cb + Cc + Cpdipb) * R * T
Cp0 = 209.911
Cb0 = 419.822
theta = Cb0 / Cp0
t(0) = 0
t(f) = 1800

APPENDIXD
ALGORITHMUSINGPACKEDBEDREACTORDESIGNTOESTIMATETHEWEIGHTOFCATALYSTAND
VOLUMEOFTHEREACTOR
ECONOMICPOTENTIALCALCULATIONSATLEVEL3DECISIONS

Polymath DEQ Program

No Title
File: D:\My Tasks\Courseworks\Sem 2 2013-2014\BKF2453 Chem Rxn Eng 1\Assessments\Mini Project\Appendix D#2 - PBR design.pol

#APPENDIX D-1
# Mole Balance of PBR
d(Fp)/d(W) = rp # Propylene balance
Fp(0) = 1.446681718
d(Fb)/d(W) = rb # benzene
Fb(0) = 2.893363436
d(Fc)/d(W) = rc # cumene
Fc(0) = 0
d(Fpdipb)/d(W) = rpdib # p-diisopropyl benzene
Fpdipb(0) = 0
Ft0 = Fp0 * 3
Y = 1 - 0.0193 * Xp ^ 1.6321
Xp = (Fp0 - Fp) / Fp0
Fp0 = 1.446681718

# Rate Law
r1prime = k1prime * Cp * Cb
r2prime = k2prime * Cp * Cc
rp = -r1prime - r2prime
rb = -r1prime
rc = r1prime - r2prime
rpdib = r2prime
k1prime = 3.5e4 * exp(-1.04e5 / R / T0) * exp(1.04e5 / R * (1 / T0 - 1 / T))
k2prime = 2.9e6 * exp(-1.47e5 / R / T0) * exp(1.47e5 / R * (1 / T0 - 1 / T))
R = 8.314 # kJ/kmol/K
T0 = 300 + 273

# Stoichiometry
Cp = Ct0 * Fp / Ft * y * T0 / T
Cb = Ct0 * Fb / Ft * y * T0 / T
Cc = Ct0 * Fc / Ft * y * T0 / T
Cpdipb = Ct0 * Fpdipb / Ft * y * T0 / T
Ft = Fp + Fb + Fc + Fpdipb
Ct0 = P0 / (1000 * R * T0) # kmol/m^3
P0 = 30e5 # Pa

# Energy balance
delHrxn = -99000 - (Y * Cpc + (1 - Y) * Cppdipb - Cpb - Cpp) * (T - T0)
Cpb = 118301.05 # J/kmol mean heat capacity between 300-350C
Cpp = 75645.53 # J/kmol mean heat capacity between 300-350C
Cppa = 103155.16 # J/kmol mean heat capacity between 300-350C
Cpc = 237763.42 # J/kmol mean heat capacity between 300-350C
Cppdipb = 421721.13 # J/kmol mean heat capacity between 300-350C
d(T)/d(W) = rp * delHrxn / (Fb * Cpb + Fp * Cpp + Fc * Cpc + Fpdipb * Cppdipb + 0.0001) # Energy Balance for PBR
T(0) = 573 # K

# Pressure drop using air properties

d(y)/d(W) = -alfa / (2 * y) * Ft / Ft0 * T / T0
y(0) = 1
alfa = 2 * beta / (Ac * rhoB * P0)
beta = G * (1 - sai) * (150 * (1 - sai) * miu / (0.01) + 1.75 * G + 0.00001) / (rho0 * (1) * (0.01) * sai ^ 3) # Dp=0.01m and gc=1
sai = 0.5
miu = 2.914e-5 # viscosity of air at 300C and 30 bar
rho0 = 19.1123 # kg/m^3 of air density at 300C and 30 bar
rhoB = 2500 # kg/m^3
G = Fp0 * 42 / Ac
Ac = 0.0013 * 5000
W(0) = 0
W(f) = 20000

AppendixD2

Xp
0.000000001
0.00085
0.001000001
0.010000001
0.020000001
0.100000001
0.200000001
0.300000001
0.400000001
0.500000001
0.600000001
0.700000001
0.800000001
0.900000001
0.950000001
0.970000001
0.980000001
0.990000001
1.000000001

Y
1
1
1
0.999989
0.999967
0.99955
0.998604
0.997295
0.995674
0.993773
0.991615
0.989217
0.986591
0.983749
0.98225
0.981636
0.981326
0.981014
0.9807

EP2
911917967
911917870
911917841
911912549
911901171
911685603
911197040
910518832
909676778
908685939
907556315
906294986
904907135
903396616
902596284
902267834
902101835
901934655
901766298

Ffp
Fp0
Fb0
0.014467 14466667 28933333
0.014467 17.01961 34.03922
0.014467 14.46666 28.93331
0.014467 1.446682 2.893363
0.014467 0.723357 1.446714
0.014473 0.144732 0.289464
0.014487 0.072434 0.144869
0.014506 0.048353 0.096706
0.01453 0.036324 0.072648
0.014557 0.029115 0.058229
0.014589 0.024315
0.04863
0.014624 0.020892 0.041784
0.014663 0.018329 0.036658
0.014706
0.01634 0.032679
0.014728 0.015503 0.031007
0.014737 0.015193 0.030386
0.014742 0.015043 0.030086
0.014747 0.014896 0.029791
0.014751 0.014751 0.029503

G
264957265
311.714488
264.9570649
26.49600216
13.24829393
2.65076614
1.326637805
0.885586389
0.665271076
0.533234732
0.445329311
0.382636367
0.335697893
0.299260198
0.28394238
0.278261821
0.275509419
0.272813233
0.270171576

alfa
5.88798E+14
815.7470646
589.4782606
5.956185192
1.506131881
0.065743789
0.018169804
0.008853173
0.005421388
0.003754896
0.002807558
0.002211117
0.001807719
0.001520047
0.001405764
0.001364383
0.001344527
0.0013252
0.001306382

W(kg)
V(m3)
1.85E+04
7.4
1.83E+04
7.3
1.60E+04
6.404
1.44E+04
5.764
1.51E+04
6.02
1.51E+04
6.02
1.57E+04
6.276
1.66E+04
6.628
1.76E+04
7.044
1.89E+04
7.564
2.06E+04
8.24
2.31E+04
9.244
2.68E+04
10.7
3.46E+04
13.828
4.20E+04 16.78949
4.80E+04
19.216
5.25E+04
20.988
6.11E+04
24.44
2.15E+05
85.92